Receptor
PDB id Resolution Class Description Source Keywords
3E87 2.3 Å EC: 2.7.11.1 CRYSTAL STRUCTURES OF THE KINASE DOMAIN OF AKT2 IN COMPLEX W COMPETITIVE INHIBITORS HOMO SAPIENS AKT2 KINASE GSK3 BETA ATP-BINDING NUCLEOTIDE-BINDING PHOSPHOPROTEIN SERINE/THREONINE-PROTEIN KINASE TRANSFERASSIGNALING PATHWAY
Ref.: AMINOFURAZANS AS POTENT INHIBITORS OF AKT KINASE BIOORG.MED.CHEM.LETT. V. 19 1508 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
G95 A:1;
B:1;
Valid;
Valid;
none;
none;
submit data
362.448 C20 H18 N4 O S c1ccc...
GLY ARG PRO ARG THR THR SER PHE ALA GLU C:3;
D:3;
Valid;
Valid;
none;
none;
submit data
1122.23 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2JDR 2.3 Å EC: 2.7.11.1 STRUCTURE OF PKB-BETA (AKT2) COMPLEXED WITH THE INHIBITOR A- 443654 HOMO SAPIENS WNT SIGNALING PATHWAY SERINE/THREONINE-PROTEIN KINASE KINASE TRANSFERASE ATP-BINDING PHOSPHORYLATION NUCLEOTIDE-BINDING ALTERNATIVE SPLICING
Ref.: A STRUCTURAL COMPARISON OF INHIBITOR BINDING TO PKB, PKA AND PKA-PKB CHIMERA J.MOL.BIOL. V. 367 882 2007
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 107 families.
1 1O6L - GLY ARG PRO ARG THR THR SER PHE ALA GLU n/a n/a
2 2JDO ic50 = 0.23 uM I5S C20 H22 Cl N3 O3 S c1cc2cnccc....
3 1O6K - GLY ARG PRO ARG THR THR SER PHE ALA GLU n/a n/a
4 3E88 Ki = 2 nM G96 C24 H27 N7 O3 CCn1c2cc(n....
5 2UW9 - GVP C20 H20 Cl N3 c1cc(ccc1c....
6 2JDR ic50 = 0.5 nM L20 C24 H23 N5 O Cc1c2cc(cc....
7 3D0E ic50 = 13 nM G93 C21 H27 N7 O3 CCn1c2c(cn....
8 2X39 ic50 = 30 nM X39 C19 H21 Cl N6 O c1cc(ccc1C....
9 3E87 - GLY ARG PRO ARG THR THR SER PHE ALA GLU n/a n/a
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 82 families.
1 1O6L - GLY ARG PRO ARG THR THR SER PHE ALA GLU n/a n/a
2 2JDO ic50 = 0.23 uM I5S C20 H22 Cl N3 O3 S c1cc2cnccc....
3 1O6K - GLY ARG PRO ARG THR THR SER PHE ALA GLU n/a n/a
4 3E88 Ki = 2 nM G96 C24 H27 N7 O3 CCn1c2cc(n....
5 2UW9 - GVP C20 H20 Cl N3 c1cc(ccc1c....
6 2JDR ic50 = 0.5 nM L20 C24 H23 N5 O Cc1c2cc(cc....
7 3D0E ic50 = 13 nM G93 C21 H27 N7 O3 CCn1c2c(cn....
8 2X39 ic50 = 30 nM X39 C19 H21 Cl N6 O c1cc(ccc1C....
9 3E87 - GLY ARG PRO ARG THR THR SER PHE ALA GLU n/a n/a
10 3QKK - SMH C28 H38 N2 O7 S CCOCCN(C[C....
11 4EKL ic50 = 5 nM 0RF C24 H32 Cl N5 O2 C[C@@H]1C[....
12 3CQW ic50 = 42 nM CQW C12 H11 Cl N6 c1c(c2c([n....
13 4GV1 ic50 = 3 nM 0XZ C21 H25 Cl N6 O2 c1cc(ccc1[....
14 3MVH ic50 = 0.5 nM WFE C20 H22 F2 N6 O CCc1c[nH]c....
15 3MV5 ic50 = 180 nM XFE C11 H15 N5 Cc1c[nH]c2....
16 3QKL - SMR C29 H40 N4 O5 S CCOCC[N@@]....
17 3QKM ic50 = 0.038 uM SM9 C31 H43 N5 O4 S CCOCCN(C[C....
18 3CQU ic50 = 151 nM CQU C15 H13 N7 Cc1[nH]c(n....
50% Homology Family (492)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 55 families.
1 2E9O ic50 = 20 nM A58 C25 H27 N3 O2 CC1CCC(CC1....
2 2WMQ - ZYQ C9 H11 N3 O2 S CC(=O)Nc1n....
3 2BRO ic50 = 1.4 uM DF2 C21 H20 N4 O2 c1ccc(cc1)....
4 2QHN ic50 = 980 nM 582 C13 H13 N3 O CCN1c2cccc....
5 4RVM ic50 = 1 nM 3X7 C23 H21 N5 c1cc(ccc1C....
6 5DLS ic50 = 4.4 nM 5CV C31 H34 N6 O3 CC(C)(CN(C....
7 3TKI ic50 = 0.05 nM S25 C20 H23 N7 O2 S c1cnc(cc1N....
8 2YM5 ic50 = 0.43 uM YM5 C18 H21 N5 O2 c1cc(cc(c1....
9 4HYH ic50 = 1 nM 1AM C22 H22 N6 O3 S COc1ccc2c(....
10 1NVS Ki = 15 nM UCM C24 H15 N3 O3 c1ccc2c(c1....
11 2YDK ic50 = 0.007 uM YDK C17 H20 N4 O2 S c1ccc(cc1)....
12 3OT3 ic50 = 0.005 uM 22K C16 H20 Br N7 Cn1cc(cn1)....
13 2HXQ ic50 = 144 nM 373 C24 H26 N4 O c1ccc2c(c1....
14 2QHM ic50 = 660 nM 7CS C16 H19 N3 O2 CN1[C@H]2C....
15 2BRH ic50 = 22 uM DFW C20 H15 N3 O3 c1ccc(cc1)....
16 2R0U ic50 = 1 nM M54 C25 H22 N4 O2 c1cc(cc(c1....
17 1NVR Ki = 7.8 nM STU C28 H26 N4 O3 C[C@@]12[C....
18 3OT8 ic50 = 0.009 uM MI5 C19 H22 N8 S Cc1cc(sn1)....
19 2YM4 ic50 = 1.5 uM 4YM C21 H22 N6 O3 CCOC(=O)c1....
20 4HYI ic50 = 2 nM 1AO C21 H20 N6 O S c1ccc2c(c1....
21 4RVL ic50 = 41.7 nM 3XL C17 H10 N4 O c1ccc(c(c1....
22 2XF0 ic50 = 30 uM 4UB C15 H11 N5 c1ccc(cc1)....
23 2YM6 ic50 = 0.88 uM YM6 C14 H16 N6 O c1cncc2c1c....
24 4QYG ic50 = 0.0041 uM 3DW C22 H21 N5 O2 CN1CCN(CC1....
25 3TKH ic50 = 47 nM 07S C23 H27 N7 O2 S c1cc(cnc1)....
26 2XEZ ic50 = 1.5 uM XEZ C12 H9 N7 c1c[nH]nc1....
27 2HXL ic50 = 12 nM 422 C23 H24 N6 c1cc2c(cc1....
28 5F4N ic50 = 2.2 nM 5UY C17 H19 N7 O3 COC(=O)c1c....
29 2C3J Ki = 0.659 uM DBQ C11 H11 N5 O2 c1c[nH]c2c....
30 2YM7 ic50 = 0.13 uM YM7 C15 H18 N8 c1c(ncnc1N....
31 2X8I ic50 = 0.19 uM X8I C17 H13 N3 O2 CC1=CC2=NN....
32 2YDJ ic50 = 0.005 uM YDJ C17 H19 F N4 O2 S c1cc(cc(c1....
33 4QYE ic50 = 1.2 uM 3DL C17 H12 N2 O3 c1cc(cc(c1....
34 2BRG ic50 = 6.1 uM DFY C21 H19 N3 O2 CN(CCO)c1c....
35 2CGU ic50 = 13.4 uM 3A3 C17 H13 N O7 c1cc-2c(cc....
36 2WMR ic50 = 52 uM ZYR C10 H10 N2 O S C1CCc2c(c3....
37 3PA5 ic50 = 2 nM C73 C17 H19 Cl N4 O2 S c1cc(ccc1c....
38 2WMV ic50 = 9.2 uM ZYV C10 H14 N6 O c1[nH]c2c(....
39 2CGX ic50 = 15.6 uM 3D3 C7 H8 N6 O S c1nc(c2c(n....
40 4QYF - 3DV C17 H13 N3 O3 c1cc(cc(c1....
41 3JVS Ki = 0.146 uM AGY C22 H22 N4 O4 CC(C)(C)c1....
42 2WMW ic50 = 0.39 uM ZYW C11 H14 Br N5 O c1c2c(c(cn....
43 2BR1 Ki = 7.2 uM PFP C22 H21 N3 O4 COc1ccc(cc....
44 2C3L Ki = 0.026 uM IDZ C14 H10 N4 c1ccc2c(c1....
45 2X8E ic50 = 0.014 uM X8E C16 H12 N4 O CC1=CC2=NN....
46 2X8D ic50 = 0.8 uM X8D C11 H9 N3 O CC1=CC2=NN....
47 2YEX ic50 = 0.0001 uM YEX C15 H12 N4 O CC1=CC2=NN....
48 2BRM Ki = 1.3 uM DFZ C20 H18 N4 O c1ccc(cc1)....
49 1NVQ Ki = 5.6 nM UCN C28 H26 N4 O4 C[C@@]12[C....
50 3PA4 ic50 = 3 nM C72 C19 H19 Cl N4 O S c1cc(ccc1c....
51 1JSV - U55 C10 H11 N5 O2 S c1cc(ccc1N....
52 1OIQ ic50 = 2.9 uM HDU C14 H13 N5 O Cc1c(n2ccc....
53 2W17 ic50 = 0.002 uM I19 C24 H30 F N7 O Cc1ncc(n1C....
54 2VTP ic50 = 0.003 uM LZ9 C17 H11 F3 N4 O2 c1cc(c(c(c....
55 1JVP ic50 = 1.6 uM LIG C15 H11 N3 c1ccc-2c(c....
56 1FVT - 106 C14 H9 Br N4 O3 S c1cc(ccc1/....
57 4KD1 - 1QK C21 H29 N6 O2 CCc1cnn2c1....
58 3LE6 ic50 = 0.035 uM 2BZ C17 H10 Cl N5 O2 Cc1c-2nc(c....
59 2VTI ic50 = 0.66 uM LZ3 C14 H12 N4 O3 S c1ccc2c(c1....
60 3LFS Ki = 2.5 uM A07 C17 H16 Cl N3 O CCCC(=O)Nc....
61 1PXI - CK1 C8 H5 Cl2 N3 S c1cnc(nc1c....
62 4LYN - 1YG C20 H23 N3 O2 S2 C[C@@H](c1....
63 1YKR ic50 = 0.56 uM 628 C20 H14 Cl2 N4 O3 S c1cc(c(c(c....
64 1PXN Ki ~ 0.32 uM CK6 C15 H15 N5 O S Cc1c(sc(n1....
65 2R3J ic50 = 10 nM SCJ C18 H14 Br N5 c1ccc(cc1)....
66 3IG7 ic50 = 9 nM EFP C18 H22 N4 O3 CC(=O)NC1C....
67 2VTS ic50 = 0.03 uM LZC C16 H23 N7 CC(C)Nc1cc....
68 1P2A ic50 = 12 nM 5BN C17 H15 F N4 O c1cc([nH]c....
69 2BHE ic50 = 1 uM BRY C16 H9 Br N2 O2 c1ccc2c(c1....
70 3UNK ic50 = 15 uM 0BY C17 H13 Cl N4 O2 c1ccc(c(c1....
71 2VTQ ic50 = 0.14 uM LZA C16 H17 F2 N5 O2 c1cc(c(c(c....
72 2C68 ic50 = 1.8 uM CT6 C18 H15 Br N5 c1cc(cc(c1....
73 3TIZ - 3TI C17 H13 N O2 c1ccc2c(c1....
74 3PXY ic50 = 5.9 uM JWS C10 H11 N5 O2 COc1ccc(c(....
75 2R3M ic50 = 10 nM SCX C19 H17 F2 N7 CCc1cnn2c1....
76 5JQ5 Kd = 2341 nM I74 C22 H30 N6 O CC(C)c1cnn....
77 2C6O - 4SP C18 H22 N6 O3 S c1cc(ccc1N....
78 1V1K Ki = 35 uM 3FP C22 H23 F4 N5 O2 CN(C)C[C@H....
79 2VTJ ic50 = 1.9 uM LZ4 C10 H9 Cl N4 O2 S c1cc(ccc1N....
80 3EZV - EZV C25 H25 N7 CN1CCN(CC1....
81 3PXZ Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
82 1W0X - OLO C15 H18 N6 O Cn1cnc2c1n....
83 2XMY Ki = 0.11 nM CDK C18 H21 N5 O4 S2 CC1=C(SC(=....
84 2UZO ic50 = 18 uM C62 C14 H10 N2 O5 S2 c1cc(ccc1c....
85 1KE7 ic50 = 8.9 nM LS3 C20 H15 N3 O4 S c1cc2c(cc1....
86 1DM2 - HMD C11 H10 Br N5 O2 C1CNC(=O)C....
87 1DI8 ic50 = 1 uM DTQ C16 H15 N3 O3 COc1cc2c(c....
88 5JQ8 - I73 C22 H30 N6 O CC(C)c1cnn....
89 1GIJ - 2PU C19 H22 N6 O2 c1cc2c(c(c....
90 2R3P ic50 = 900 nM 3SC C19 H12 Cl2 N6 S c1cc(c(c(c....
91 1KE8 ic50 = 1000 nM LS4 C18 H14 N4 O3 S2 c1ccc2c(c1....
92 2C6I ic50 = 11 uM DT1 C18 H22 N6 O3 S c1cc(ccc1N....
93 1PXP Ki ~ 0.22 uM CK8 C17 H19 N5 S Cc1c(sc(n1....
94 2UZN ic50 = 0.03 uM C96 C15 H13 N3 O4 S2 [H]/N=C/1N....
95 2B55 ic50 = 96 nM D31 C24 H31 N5 O2 c1cc-2c(c(....
96 5K4J - 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
97 3PJ8 - 404 C19 H26 N6 O CC[C@H](CO....
98 3LFQ - A28 C17 H15 F2 N3 O CCCC(=O)Nc....
99 2W05 ic50 = 0.001 uM FRT C20 H26 N6 O3 S Cc1ncc(n1C....
100 2XNB Ki = 149 nM Y8L C19 H22 N6 O S CC1=C(SC(=....
101 1HCK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
102 5IEX - 6AF C17 H21 Br N4 O3 S C[C@H]([C@....
103 2R3H ic50 = 20000 nM SCE C13 H13 N5 Cc1cnc2n1c....
104 3LFN Ki = 3160 nM A27 C23 H21 N3 O2 CCCC(=O)Nc....
105 3PY1 Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
106 2A4L ic50 = 0.4 uM RRC C19 H26 N6 O CC[C@H](CO....
107 1Y8Y ic50 = 2 uM CT7 C13 H11 Cl N4 O2 S CS(=O)(=O)....
108 1OIR ic50 = 0.032 uM HDY C23 H26 N6 O2 Cc1c(n2ccc....
109 1PXJ - CK2 C9 H10 N4 S Cc1c(sc(n1....
110 2VTO ic50 = 0.14 uM LZ8 C17 H13 F N4 O2 c1ccc(cc1)....
111 2BTR ic50 = 95 nM U73 C13 H15 N3 O S CC(C)C1=CN....
112 2VTA ic50 = 185 uM LZ1 C7 H6 N2 c1ccc2c(c1....
113 3EZR - EZR C26 H27 N7 O CN1CCN(CC1....
114 3ULI ic50 = 0.07 uM 1N3 C21 H25 Br N6 O2 COc1ccc(cc....
115 2DS1 ic50 = 6.4 nM 1CD C22 H21 N5 O3 C[C@@H]1C[....
116 5FP5 - 1Y6 C7 H5 F O2 c1cc(ccc1C....
117 2VTH ic50 = 120 uM LZ2 C10 H9 N O3 S c1cc2c(ccc....
118 1KE5 ic50 = 560 nM LS1 C16 H15 N3 O3 S CNS(=O)(=O....
119 3FZ1 - B98 C13 H15 N3 O2 S COc1ccc2c(....
120 1WCC ic50 = 350 uM CIG C4 H4 Cl N3 c1c(nc(cn1....
121 1E1V Ki = 12 uM CMG C12 H17 N5 O c1[nH]c2c(....
122 2VV9 ic50 = 0.017 uM IM9 C23 H29 N7 O2 Cc1ncc(n1C....
123 5IEV - R0N C18 H23 F3 N4 O3 S C[C@H]([C@....
124 4D1X - ESJ C11 H8 N2 O3 S2 c1cc2c(cc1....
125 2BTS ic50 = 20 nM U32 C12 H15 N3 O2 S2 CC(C)c1cnc....
126 1URW ic50 < 0.003 uM I1P C21 H24 N8 O2 S CN(C)CCCNS....
127 5FP6 - MFZ C11 H7 Cl2 N O c1cc(c2c(c....
128 1CKP - PVB C20 H25 Cl N6 O3 CC(C)[C@H]....
129 1KE6 ic50 = 5.7 nM LS2 C17 H15 N5 O3 S2 CNS(=O)(=O....
130 2C6K ic50 = 0.73 uM DT2 C17 H21 N7 O2 S c1cc(ccc1N....
131 2R3Q - 5SC C19 H16 Br N5 O Cc1ccccc1c....
132 1OIT ic50 < 0.003 uM HDT C17 H14 N6 O2 S c1ccn2c(c1....
133 3NS9 ic50 = 0.003 uM NS9 C20 H27 N5 O3 CC(C)c1cnn....
134 1H01 ic50 = 22 uM FAL C21 H23 Cl2 N5 O2 CN(C)C[C@H....
135 2EXM - ZIP C10 H13 N5 CC(=CCNc1c....
136 4BGH ic50 = 4 nM 3I6 C13 H16 Br N5 O3 S C[C@H](CO)....
137 2R3F ic50 = 500 nM SC8 C18 H13 Cl2 N5 c1cc(c(c(c....
138 1GII - 1PU C17 H16 N4 O2 c1ccnc(c1)....
139 2R64 ic50 = 0.03 uM 740 C23 H27 N5 O3 S c1cc(ccc1C....
140 5A14 - LQ5 C24 H26 F3 N7 O2 CN1CCN(CC1....
141 2C6L ic50 = 0.27 uM DT4 C17 H22 N8 O2 S c1cc(ccc1N....
142 2W06 - FRV C18 H20 N6 O2 S Cc1ncc(n1C....
143 4EZ7 - STU C28 H26 N4 O3 C[C@@]12[C....
144 5D1J ic50 = 48 nM 56H C17 H24 N4 O2 S2 CC(C)(C)c1....
145 5IEY - 6AE C14 H19 N5 O3 S C[C@H]([C@....
146 2VTT ic50 = 0.044 uM LZD C16 H17 F2 N5 O2 c1cc(c(c(c....
147 2VU3 ic50 = 0.047 uM LZE C16 H17 Cl2 N5 O2 c1cc(c(c(c....
148 2B54 - D05 C20 H15 Cl3 N4 O3 CCc1c2c(n(....
149 1GZ8 - MBP C10 H13 N5 O2 CC(C)C(=O)....
150 3PY0 ic50 = 0.13 uM SU9 C13 H11 N3 O2 COc1ccc2c(....
151 2VTR ic50 = 1.5 uM LZB C10 H10 Cl N5 CC(C)Nc1cc....
152 1E1X Ki = 1.3 uM NW1 C11 H17 N5 O2 C1CCC(CC1)....
153 3UNJ ic50 = 11 uM 0BX C17 H14 N4 O2 c1ccc(cc1)....
154 2A0C - CK9 C19 H26 N6 O2 CC[C@H](CO....
155 3TIY - TIY C11 H8 O5 c1c2c(c(c(....
156 2R3I ic50 = 1000 nM SCF C18 H14 F N5 c1ccc(c(c1....
157 1VYZ ic50 = 290 nM N5B C13 H13 N3 O c1ccc(cc1)....
158 3WBL ic50 = 23 uM PDY C20 H26 N6 O CCOc1ccc(c....
159 4RJ3 ic50 = 93 nM 3QS C22 H28 N6 O COC1CCN(CC....
160 2VTN ic50 = 0.85 uM LZ7 C12 H11 F N4 O2 CC(=O)Nc1c....
161 1AQ1 - STU C28 H26 N4 O3 C[C@@]12[C....
162 2C6M ic50 = 0.35 uM DT5 C17 H20 N6 O3 S c1cc(ccc1N....
163 2R3L ic50 = 100 nM SCW C18 H14 Br N5 c1ccc(cc1)....
164 1H08 - BYP BWP n/a n/a
165 1B38 Kd = 0.254 uM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
166 2B52 ic50 = 8 nM D42 C21 H23 N7 O2 S Cc1c(sc(n1....
167 1PXL - CK4 C16 H13 F3 N4 S Cc1c(sc(n1....
168 3S2P ic50 = 0.068 uM PMU C17 H22 N4 O3 CC(C)c1cc(....
169 2R3O ic50 = 600 nM 2SC C19 H17 N5 O c1ccc(cc1)....
170 3IGG ic50 = 95 nM EFQ C16 H19 N3 O3 COc1ccc(cc....
171 1R78 ic50 = 3 nM FMD C20 H20 F N3 O4 C[C@H]([C@....
172 2FVD Ki = 0.003 uM LIA C18 H21 F2 N5 O4 S COc1ccc(c(....
173 2VTL ic50 = 97 uM LZ5 C10 H9 N3 O c1ccc(cc1)....
174 1KE9 ic50 = 660 nM LS5 C16 H15 N5 O3 S c1ccc2c(c1....
175 1PYE ic50 = 0.32 uM PM1 C21 H13 F2 N3 O2 c1ccc(cc1)....
176 4EZ3 - 0S0 C11 H10 N4 O4 S c1cc(ccc1/....
177 1H07 ic50 = 3 uM MFP C24 H27 Br N6 O2 Cc1ccc(c(c....
178 2B53 ic50 = 0.6 uM D23 C19 H19 F3 N4 CC(C)(C)Nc....
179 2DUV ic50 = 0.087 uM 371 C19 H17 N O7 S Cc1cc2c(c(....
180 4D1Z - WG8 C13 H10 N2 O3 S c1cc2ccc(n....
181 4ACM Ki = 210 nM 7YG C20 H23 N7 O3 S CN(C)CCNS(....
182 5LI9 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
183 3A8W - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
184 3MB6 ic50 = 100 nM 01I C16 H8 O6 c1cc2c(cc(....
185 5M4F - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
186 5CVH - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
187 3BQC ic50 ~ 2 uM EMO C15 H10 O5 Cc1cc2c(c(....
188 5CU2 - 54G C8 H8 O3 Cc1ccc(c(c....
189 5MO5 - 4IH C17 H21 Cl N2 O2 S CS(=O)(=O)....
190 5M4I - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
191 5MP8 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
192 5MOV - HC4 C9 H8 O3 c1cc(ccc1C....
193 5MOH - YTX C9 H10 O4 COc1cc(ccc....
194 5CSH Kd = 270 uM 54E C13 H12 Cl N c1ccc(cc1)....
195 3OWL ic50 = 0.67 uM 19E C16 H11 Cl N2 O Cc1cnc(c2c....
196 5H8G ic50 < 0.003 uM 5Y4 C23 H29 N9 O CC(=O)Nc1c....
197 5B0X ic50 = 0.02 uM HCK C18 H14 N2 O4 S COc1ccc(cc....
198 5MO8 Kd = 1.64 uM C98 C26 H26 Cl N3 O4 c1ccc(cc1)....
199 3AT4 Kd = 2.26 nM CCK C20 H20 N6 O2 CC(C)Nc1cc....
200 3OWJ Ki = 0.86 uM 1EL C17 H14 N2 O2 Cc1c2c(c(c....
201 5CU0 - 54R C18 H21 Cl N2 O CC(=O)NCCC....
202 5H8E ic50 < 0.003 uM 5Y3 C21 H25 N9 O CC(=O)Nc1c....
203 3WAR - NIO C6 H5 N O2 c1cc(cnc1)....
204 5MOE Kd = 500 uM OQC C11 H10 Cl N O c1cc(c(cc1....
205 4KWP Ki = 0.04 uM EXX C12 H10 Br4 N2 O3 c1nc2c(n1[....
206 5CSP Kd = 58 uM 54G C8 H8 O3 Cc1ccc(c(c....
207 5CTP - 54R C18 H21 Cl N2 O CC(=O)NCCC....
208 5MOW - BR9 C5 H6 Br N3 c1c(cnc(c1....
209 4UB7 Ki = 2.5 nM 3G5 C16 H8 Br2 O5 c1cc(ccc1C....
210 5MMF - JMB C16 H19 Cl N CCC[NH2+]C....
211 1PJK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
212 3NSZ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
213 3AXW - TID C9 H7 N3 O2 S c1cc(ccc1c....
214 5MO6 - KXZ C19 H21 Cl N2 O3 c1ccc(cc1)....
215 2PVR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
216 3C13 - EMO C15 H10 O5 Cc1cc2c(c(....
217 5CS6 Kd = 630 uM K82 C10 H14 Cl N O CCCOc1ccc(....
218 3PE2 Ki = 0.175 nM E1B C20 H12 N4 O2 C#Cc1cccc(....
219 5CT0 - 54P C16 H18 Cl N O c1ccc(cc1)....
220 5CU6 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
221 5M4C - 7EY C16 H14 N2 O2 S2 Cc1ccc(cc1....
222 5MO7 - YRA C16 H17 Cl N2 O c1ccc(cc1)....
223 3OWK ic50 = 1.5 uM 18E C16 H11 Cl N2 O Cc1cnc(c2c....
224 5MMR - H83 C17 H21 Cl N2 c1ccc(cc1)....
225 5MPJ - J2P C15 H17 Cl N CC[NH2+]Cc....
226 5CSV - GAB C7 H7 N O2 c1cc(cc(c1....
227 5MOT - HBD C7 H7 N O2 c1cc(ccc1C....
228 3R0T ic50 = 0.91 nM FU9 C22 H16 F3 N5 O2 c1cc(cc(c1....
229 3PE1 Ki = 0.38 nM 3NG C19 H12 Cl N3 O2 c1cc(cc(c1....
230 3JUH - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
231 5CLP - 42J C8 H9 Cl2 N c1cc(c(cc1....
232 3H30 Ki = 29.2 uM RFZ C12 H12 Cl2 N2 O4 c1c2c(cc(c....
233 2ZJW ic50 = 0.04 uM REF C14 H6 O8 c1c2c-3c(c....
234 4GRB ic50 = 17 nM 0XG C19 H18 N4 O4 S CN(C)C(=O)....
235 3MB7 ic50 = 200 nM 14I C16 H8 O6 c1cc2c(cc(....
236 5CVF - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
237 5CX9 - 551 C20 H23 Cl N2 O3 COC(=O)CC(....
238 3FHR - P4O C21 H16 N4 O c1ccc2c(c1....
239 3R1N - 05B C22 H21 N5 O3 c1cc2c(cc1....
240 3SHE - I85 C24 H22 F3 N5 O2 c1cc(cc(c1....
241 3BWJ ic50 = 2.6 uM ARX C28 H47 N15 O7 [H]/N=C(N)....
242 3AGL Ki = 16 nM A03 C37 H63 N17 O9 [H]/N=C(N)....
243 1RE8 Ki = 0.3 nM BD2 C27 H26 N2 O6 c1ccc(c(c1....
244 1REJ Ki = 5 nM B1L C20 H22 N2 O5 c1cc(ccc1C....
245 5IZJ - 6J9 C10 H13 N5 c1c[nH]c2c....
246 3AG9 Ki = 9 nM A02 C40 H70 N18 O9 [H]/N=C(N)....
247 5IZF Kd = 1.7 nM 6J9 AZ1 DAR ACA DAR NH2 n/a n/a
248 2VZ6 - FEF C20 H19 N3 O4 c1ccc2c(c1....
249 2Z7Q - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
250 2Z7R ic50 = 3 nM STU C28 H26 N4 O3 C[C@@]12[C....
251 4UZH ic50 = 9800 nM JVE C15 H13 F N4 O c1ccc(c(c1....
252 2C6E - HPM C28 H31 N7 O4 COc1cc2c(c....
253 3H0Y ic50 = 0.006 uM 48B C23 H17 Cl F N5 O2 c1ccc(c(c1....
254 4B0G ic50 = 0.015 uM VEK C19 H21 Br N8 O Cc1cc(no1)....
255 4JBP ic50 = 41 nM YPH C34 H36 N6 O4 c1ccc(cc1)....
256 3H10 - 97B C30 H25 Cl F2 N6 O CN1CCN(CC1....
257 1MQ4 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
258 5EW9 Ki < 0.01 nM 5VC C22 H21 Cl F N3 O3 S c1cc(nc(c1....
259 4CEG - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
260 3DJ6 - AK6 C25 H24 N4 O3 S COc1ccc(cc....
261 2WQE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
262 3FDN ic50 = 0.033 uM MMH C21 H22 N6 O3 Cc1c(c([nH....
263 4J8M ic50 = 48 nM CJ5 C26 H25 F3 N8 O c1cc(cc(c1....
264 5DR9 - 5E2 C16 H9 Br Cl N O2 c1cc(cc(c1....
265 4DEA ic50 = 256 nM NHI C18 H14 N4 O4 c1cc(ccc1C....
266 5DN3 Kd = 3.77 uM 5DN C16 H9 Br F N O2 c1cc(cc(c1....
267 4DEE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
268 3UOD Kd = 49 nM 0C3 C18 H13 F3 N4 O2 c1ccc(c(c1....
269 3EFW - AK8 C25 H21 F3 N6 O2 Cc1cc(ccc1....
270 5DT0 - SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
271 3UO4 Kd = 299 nM 0C0 C23 H18 N4 O2 c1ccc(cc1)....
272 3UP2 Kd = 40 nM 0C8 C18 H13 F3 N4 O3 c1ccc(c(c1....
273 5DR2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
274 3DJ5 - AK5 C21 H20 Br N5 O3 S COc1ccc(cc....
275 3UOL ic50 = 3.1 nM 0C7 C17 H13 Cl N8 c1ccc(c(c1....
276 3D14 ic50 = 22 nM AK1 C19 H15 F3 N6 O S2 c1cc(cc(c1....
277 4BN1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
278 2NP8 ic50 = 42 nM CC3 C21 H18 F3 N5 O c1cc(cc(c1....
279 4JBQ - VX6 C23 H28 N8 O S Cc1cc([nH]....
280 5DRD - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
281 5DPV - SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
282 4UYN ic50 = 2 nM Y3M C25 H22 N4 O4 S CCOC(=O)c1....
283 5DT3 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
284 2WTV Ki = 1.8 nM ZZL C25 H15 Cl F2 N4 O2 c1cc(c(c(c....
285 3O50 - LJE C24 H17 F3 N4 O2 Cc1cc(ccc1....
286 2J4Z ic50 = 65 nM 626 C23 H24 N6 O2 S CN1CCN(CC1....
287 3LAU ic50 = 0.044 uM OFI C17 H17 N3 O2 CCCC(=O)Nc....
288 3DAJ ic50 = 2.9 uM FXG C22 H29 N7 O2 CCCCNC(=O)....
289 4JBO ic50 = 24 nM WPH C31 H32 N6 O3 CN(C)CCOc1....
290 2C6D - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
291 4KS7 - X4Z C25 H28 N8 O S Cc1nc2ccsc....
292 1M2P - HNA C14 H7 N O6 c1cc2c(c(c....
293 1LPU - BEN C7 H8 N2 [H]/N=C(c1....
294 2QC6 ic50 = 0.1 uM G12 C10 H6 Br2 O3 CC1=C(C(=O....
295 4ANM ic50 = 28 nM WUL C15 H14 Br N3 O3 c1cc2c(cc1....
296 1DAW - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
297 4RLK - E91 C21 H14 N2 O2 c1ccc2c(c1....
298 2OXD - K32 C7 H2 Br4 N2 O c12c(c(c(c....
299 2PVM Ki = 0.36 uM P29 C17 H15 N9 c1ccc(cc1)....
300 1J91 - TBS C6 H Br4 N3 c12c(c(c(c....
301 4DGO ic50 = 0.57 uM 0JW C10 H10 N2 O3 c1cc(c(cc1....
302 3FL5 - TXQ C14 H8 O6 c1cc(c(c2c....
303 3PWD ic50 = 0.22 uM CZ0 C14 H9 N O5 CC1=CC(=O)....
304 3KXH - K66 C11 H9 Br4 N3 O2 CN(C)c1nc2....
305 4DGM ic50 = 1.2 uM AGI C15 H10 O5 c1cc(ccc1C....
306 3PVG - K68 C9 H4 Br4 N2 O2 c1nc2c(n1C....
307 1ZOG Ki = 0.07 uM K37 C8 H4 Br4 N2 S CSc1[nH]c2....
308 2PVJ Ki = 0.005 uM P44 C19 H21 N7 c1ccc(cc1)....
309 4DGN ic50 = 0.35 uM LU2 C15 H10 O6 c1cc(c(cc1....
310 1M2Q - MNX C13 H7 N O6 c1cc(c2c(c....
311 2OXY - K17 C7 H2 Br4 N2 c1[nH]c2c(....
312 1M2R - MNY C14 H10 N2 O4 c1cc(c2c(c....
313 3KXN - K8X C7 H2 I4 N2 c1[nH]c2c(....
314 2PVL Ki = 0.024 uM P55 C18 H20 N8 CCN1CCN(CC....
315 1LP4 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
316 2PVN Ki = 0.00035 uM P63 C20 H16 N8 O CC(=O)Nc1c....
317 3KXG - K6X C7 H Br5 N2 c12c(c(c(c....
318 3BE9 Ki = 24 nM P04 C19 H21 N7 O c1cc2cc(c1....
319 2OXX - K22 C7 H2 Br4 N2 S c12c(c(c(c....
320 3KXM - K74 C11 H9 Br4 N3 O S CNC(=O)CSc....
321 1LR4 - BEN C7 H8 N2 [H]/N=C(c1....
322 1OM1 Ki = 0.17 uM IQA C17 H12 N2 O3 c1ccc2c(c1....
323 1ZOH Ki = 0.1 uM K44 C10 H7 Br4 N3 C[N@@]1CCn....
324 2PVK Ki = 0.008 uM P45 C19 H14 Cl N7 c1ccc(cc1)....
325 1DAY - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
326 1JKL - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
327 3F5G - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
328 5AUZ ic50 = 98 uM GEN C15 H10 O5 c1cc(ccc1C....
329 1P4F - DRG C12 H11 N3 c1ccc-2c(c....
330 4TXC Kd = 0.24 uM 38G C24 H27 N5 O3 CN(C)CCN[C....
331 2YAK ic50 = 2 nM OSV C27 H31 F N4 O3 Ru S4 CC(C)Oc1cc....
332 5AUY ic50 = 1.6 uM MRI C15 H10 O7 c1cc(c(cc1....
333 3EH9 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
334 1IG1 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
335 5AUW ic50 = 8.9 uM QUE C15 H10 O7 c1cc(c(cc1....
336 5AV2 - KMP C15 H10 O6 c1cc(ccc1C....
337 3EHA - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
338 5AV3 - KMP C15 H10 O6 c1cc(ccc1C....
339 5AUT Kd = 6.7 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
340 5AV0 ic50 = 280 uM 47X C15 H10 O5 c1cc(c(cc1....
341 1JKK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
342 3F5U - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
343 5AV4 - GEN C15 H10 O5 c1cc(ccc1C....
344 5AUX ic50 = 10 uM KMP C15 H10 O6 c1cc(ccc1C....
345 5AUV ic50 = 31 uM AGI C15 H10 O5 c1cc(ccc1C....
346 2XK6 - EQH C18 H21 N3 O2 S c1csc(c1C2....
347 2WQO - VGK C21 H20 N2 O5 COc1cc(cc(....
348 2XKE ic50 = 4.2 uM WI2 C17 H20 N4 O3 COc1cccc(c....
349 2XNN - 430 C21 H16 F3 N3 O2 S C[C@H](c1c....
350 2XK7 ic50 = 1.5 uM 30E C21 H28 N4 O5 CC[C@H]1C[....
351 3QD4 ic50 = 0.00000001 M 3Q6 C22 H30 N8 O2 C[C@@H]1C[....
352 3RCJ ic50 = 0.8 uM 3RC C16 H13 N5 c1ccc(cc1)....
353 2PE0 - 39Z C14 H12 N2 O2 CC(c1ccc[n....
354 4CT2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
355 5ACK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
356 3HRC - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
357 5LVM - ADE C5 H5 N5 c1[nH]c2c(....
358 5MRD ic50 = 36.4 uM S26 C18 H13 Cl N2 O4 S2 CCOC(=O)C1....
359 3ION ic50 = 8 nM 8H1 C28 H27 N5 O3 COc1cc2c3c....
360 1UU7 ic50 = 14 uM BI2 C27 H26 N4 O2 C[N@@]1CCC....
361 3HRF Kd = 10.3 uM P47 C17 H15 Cl O2 c1ccc(cc1)....
362 3QCS ic50 = 0.00000001 M 3Q1 C15 H17 N7 O c1cc2c(cc1....
363 1H1W - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
364 4AW1 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
365 2PE2 - 464 C28 H30 N6 O3 c1cc(cc(c1....
366 3H9O ic50 = 70 nM 9BD C19 H19 N5 O3 COCCOc1cc2....
367 1Z5M ic50 = 30 nM LI8 C23 H31 Br N8 O3 CC(C)(C(=O....
368 5HKM ic50 = 0.013 uM 61Y C16 H15 N7 CCc1cc(nc(....
369 3QD0 ic50 = 0.00000001 M 3Q4 C24 H26 N8 O C[C@@H]1CC....
370 3ORZ - BI4 C27 H26 N4 O2 C[N@]1CCC[....
371 5LVN Kd = 20 uM ADN C10 H13 N5 O4 c1nc(c2c(n....
372 2XCH ic50 = 374 nM CKG C22 H25 N7 O c1c2c(nc(n....
373 4AW0 - MJF C18 H15 Cl O5 c1ccc(cc1)....
374 3OTU - BI4 C27 H26 N4 O2 C[N@]1CCC[....
375 3QCX ic50 = 0.00000001 M 3Q2 C16 H19 N7 O C[C@@H]1CO....
376 1UU3 ic50 = 0.75 uM LY4 C28 H28 N4 O3 CN(C)C[C@@....
377 5LVL Kd = 1.25 uM 537 C14 H8 N2 O c1ccc2c(c1....
378 3QC4 ic50 = 0.002 uM MP7 C28 H22 F2 N4 O4 c1ccc(cc1)....
379 3QCY ic50 = 0.00000001 M 3Q3 C22 H22 N8 O2 c1ccc(cc1)....
380 1UU8 ic50 = 9 uM BI1 C25 H24 N4 O2 CN(C)CCCn1....
381 4CT1 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
382 4A07 - AZ7 C17 H13 Cl3 N2 O2 c1cc(ccc1[....
383 2JDO ic50 = 0.23 uM I5S C20 H22 Cl N3 O3 S c1cc2cnccc....
384 1O6K - GLY ARG PRO ARG THR THR SER PHE ALA GLU n/a n/a
385 3E88 Ki = 2 nM G96 C24 H27 N7 O3 CCn1c2cc(n....
386 3D0E ic50 = 13 nM G93 C21 H27 N7 O3 CCn1c2c(cn....
387 2X39 ic50 = 30 nM X39 C19 H21 Cl N6 O c1cc(ccc1C....
388 3E87 - GLY ARG PRO ARG THR THR SER PHE ALA GLU n/a n/a
389 4QMP ic50 = 0.014 uM DKI C15 H13 F2 N7 O2 S2 c1cc(c(c(c....
390 4U8Z - 3FE C17 H15 N5 O c1cc(cc(c1....
391 4QMX ic50 = 11 uM H8H C27 H32 Cl N5 O5 CN1CCN(CC1....
392 4QMT ic50 = 0.01 uM H1N C29 H32 N4 O3 S CCS(=O)(=O....
393 4QMW ic50 = 0.086 uM KS1 C17 H17 N7 c1c[nH]c2c....
394 3A7H - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
395 4QML - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
396 4QO9 ic50 = 0.16 uM 627 C26 H30 N6 O3 CN1CCN(CC1....
397 4QMQ ic50 = 0.26 uM 34U C24 H27 N5 O2 COCCOc1ccc....
398 4NUS ic50 = 0.005 uM 2NK C22 H21 F2 N3 O CN1CCN(CC1....
399 4NW6 ic50 = 0.004 uM 2NS C23 H20 N4 O4 COc1cc(cc(....
400 4NW5 ic50 = 0.02 uM 2NR C23 H21 F N2 O5 COc1cccc(c....
401 4EL9 - AFE C21 H20 O10 C[C@H]1[C@....
402 5D9L ic50 = 0.024 uM 583 C15 H12 N2 O2 c1cc(ccc1c....
403 4FII - ARG PRO LYS PRO LEU VAL ASP PRO n/a n/a
404 4JDK - ARG ARG ARG ARG SER TRP TYR n/a n/a
405 2W7X ic50 = 138 nM D1A C18 H17 N7 O3 [H]/N=C(N)....
406 4A9U - A9U C27 H28 N4 O2 c1ccc(cc1)....
407 2YCF ic50 = 0.7 nM YCF C19 H24 N10 O3 [H]/N=C(N/....
408 4BDI ic50 = 227.7 uM HAU C14 H19 N3 O2 Cc1ccc(nc1....
409 2YCR ic50 = 69.6 nM HCW C23 H28 N10 O C/C(=NNC1=....
410 2WTJ ic50 = 0.7 uM WTJ C16 H20 N4 O3 S CN(C)CCNC(....
411 2YIT ic50 = 0.29 nM YIT C21 H24 N6 O2 CCC/C(=NNC....
412 2W0J ic50 = 240 nM ZAT C19 H24 N10 O [H]/N=C(N)....
413 2XK9 ic50 = 0.03 nM XK9 C18 H17 N7 O4 C/C(=NNC(=....
414 2YCS ic50 = 1.36 nM NXP C18 H18 N6 O C/C(=NNC(=....
415 2WTI ic50 = 0.092 uM WTI C18 H15 N3 O3 S c1cc(ccc1c....
416 2YIR ic50 = 0.17 nM YIR C20 H19 N7 O3 [H]/N=C(N)....
417 2XBJ ic50 = 0.86 uM XBJ C23 H27 F N4 O4 CC(C)([C@@....
418 2XM9 ic50 = 0.009 uM LWH C21 H20 N6 O c1ccc2c(c1....
419 2YIQ ic50 = 12.67 nM YIQ C20 H19 N7 O C/C(=NNC(=....
420 2CN5 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
421 4FG9 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
422 4FG8 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
423 5L2T - 6ZZ C23 H30 N8 O CN(C)C(=O)....
424 5L2S - 6ZV C27 H32 F2 N8 CCN1CCN(CC....
425 4AUA ic50 = 7.2 uM 4AU C12 H9 N3 O c1ccc2c(c1....
426 2WEI ic50 = 3.4 nM VGG C17 H21 N5 Cc1cccc(c1....
427 3CQW ic50 = 42 nM CQW C12 H11 Cl N6 c1c(c2c([n....
428 4GV1 ic50 = 3 nM 0XZ C21 H25 Cl N6 O2 c1cc(ccc1[....
429 3MVH ic50 = 0.5 nM WFE C20 H22 F2 N6 O CCc1c[nH]c....
430 3MV5 ic50 = 180 nM XFE C11 H15 N5 Cc1c[nH]c2....
431 3QKL - SMR C29 H40 N4 O5 S CCOCC[N@@]....
432 3QKM ic50 = 0.038 uM SM9 C31 H43 N5 O4 S CCOCCN(C[C....
433 3CQU ic50 = 151 nM CQU C15 H13 N7 Cc1[nH]c(n....
434 3GC0 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
435 3MFU - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
436 3C0H - AMP C10 H14 N5 O7 P c1nc(c2c(n....
437 3C0I - 3AM C10 H14 N5 O7 P c1nc(c2c(n....
438 3MFS - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
439 3C0G - 3AM C10 H14 N5 O7 P c1nc(c2c(n....
440 3MFR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
441 4OTH ic50 = 9 nM DRN C25 H23 N5 O2 S [H]/N=C(/N....
442 4OTI ic50 = 43 nM MI1 C16 H20 N6 O C[C@@H]1CC....
443 4APP Ki = 0.064 uM N53 C33 H36 N6 O3 CC1(c2c(c(....
444 4NJD ic50 = 0.79 uM NJD C21 H20 N8 O COc1nc(nc(....
445 2YAB - AMP C10 H14 N5 O7 P c1nc(c2c(n....
446 2YAA - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
447 3A62 - STU C28 H26 N4 O3 C[C@@]12[C....
448 3WF9 ic50 = 567 nM FS7 C24 H25 N3 O5 S C[C@H]1CCc....
449 3WF8 ic50 = 232 nM F76 C23 H23 N3 O5 S c1ccc2c(c1....
450 4L3L - 5FI C19 H21 F3 N6 CCc1cncnc1....
451 3WE4 ic50 = 15 nM 5FI C19 H21 F3 N6 CCc1cncnc1....
452 3WF7 ic50 = 206 nM FS9 C18 H17 F3 N6 O c1cc(cc(c1....
453 4L3J - 5FI C19 H21 F3 N6 CCc1cncnc1....
454 3WF6 ic50 = 33 nM FZ9 C18 H16 N6 c1ccc2c(c1....
455 4AU8 ic50 = 551 nM Z3R C11 H8 N2 O2 S3 c1ccc2c(c1....
456 4O0R Ki = 0.036 uM X4Z C25 H28 N8 O S Cc1nc2ccsc....
457 5IME Ki = 4.6 nM 6BZ C22 H22 Cl N7 O2 CC1=NC=CN(....
458 4ZY6 Ki = 5 nM 4T6 C18 H17 Cl N8 c1cc2c(c(c....
459 3Q53 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
460 4EQC ic50 = 0.008 uM XR1 C29 H28 Cl N7 O S CCN1c2c(cn....
461 5JZJ - AN2 C10 H16 N6 O9 P2 c1nc(c2c(n....
462 5AX9 ic50 = 8 nM 4KT C24 H24 N4 O3 COc1ccc(cc....
463 4EQU - G6I C30 H24 F3 N7 O2 Cc1ccc(cc1....
464 4JR7 - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
465 4JQE - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
466 4MWH - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
467 4LFI - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
468 3GGF - GVD C22 H19 N7 c1ccc2c(c1....
469 4OBQ ic50 = 0.065 uM 2QT C20 H20 F N5 O c1cc2c(cc1....
470 4U43 Kd = 48 uM 3D8 C11 H9 N5 c1cc(cnc1)....
471 3DAK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
472 1QL6 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
473 1PHK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
474 5F9E ic50 = 0.46 nM 5VS C23 H21 N5 O2 CC1(NC(=O)....
475 1XJD Ki = 0.33 nM STU C28 H26 N4 O3 C[C@@]12[C....
476 3M2W ic50 < 0.003 uM L8I C23 H21 F N4 O CN1CC2(C1)....
477 3BHY - 7CP C18 H18 Cl2 N4 O Cn1c2c(ccc....
478 2J90 - IZA C18 H16 F N3 O CC(C)(C)c1....
479 5DBX - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
480 2VN9 - GVD C22 H19 N7 c1ccc2c(c1....
481 4EJN ic50 = 0.005 uM 0R4 C33 H26 F N7 O2 CC(=O)Nc1c....
482 4WNO ic50 = 160 nM 3RF C20 H19 N7 c1ccc2c(c1....
483 4WNP ic50 = 8 nM 3RJ C22 H20 N8 c1ccc2c(c1....
484 5CI7 ic50 = 120 nM 51W C18 H24 I N7 O c1cc(cc(c1....
485 5M56 - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
486 5M4U - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
487 3OFM - 4B0 C9 H7 Br4 N3 O C(Cn1c2c(c....
488 2V7O - DRN C25 H23 N5 O2 S [H]/N=C(/N....
489 3TXO ic50 = 9 nM 07U C17 H19 N5 CC(C)(CNc1....
490 4USF - 6UI C19 H15 N3 O COc1ccc2cc....
491 1V0P ic50 = 0.13 uM PVB C20 H25 Cl N6 O3 CC(C)[C@H]....
492 1V0O ic50 = 5.5 uM INR C16 H10 N2 O5 S c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: G95; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 G95 1 1
Ligand no: 2; Ligand: GLY ARG PRO ARG THR THR SER PHE ALA GLU; Similar ligands found: 209
No: Ligand ECFP6 Tc MDL keys Tc
1 GLY ARG PRO ARG THR THR SER PHE ALA GLU 1 1
2 LEU PRO PHE GLU ARG ALA THR VAL MET 0.616352 0.888889
3 LEU PRO PHE GLU ARG ALA THR ILE MET 0.595092 0.876712
4 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.572327 0.786667
5 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.56962 0.791667
6 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.56875 0.928571
7 VAL MET ALA PRO ARG THR LEU PHE LEU 0.559748 0.863014
8 DPN PRO DAR DTH NH2 0.551471 0.893939
9 ARG PRO MET THR PHE LYS GLY ALA LEU 0.535714 0.876712
10 LEU PRO PHE ASP ARG THR THR ILE MET 0.527273 0.890411
11 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.526667 0.926471
12 GLY PHE ARG PRO 0.526316 0.848485
13 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.522988 0.792208
14 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.522013 0.927536
15 LEU PRO PHE GLU LYS SER THR VAL MET 0.521472 0.819444
16 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.521472 0.942029
17 GLU ARG THR ILE PRO ILE THR ARG GLU 0.52027 0.926471
18 ILE GLY PRO GLY ARG ALA PHE TYR THR ILE 0.511628 0.863014
19 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.511111 0.853333
20 DPN PRO DAR ILE NH2 0.507143 0.808824
21 SER SER ILE GLU PHE ALA ARG LEU 0.506579 0.753623
22 LEU SER SER PRO VAL THR LYS SER PHE 0.503226 0.852941
23 SER LEU SER ARG THR PRO ALA ASP GLY ARG 0.503145 0.969697
24 VAL PRO LEU ARG PRO MET THR TYR 0.503067 0.853333
25 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.502959 0.780822
26 ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 0.5 0.942029
27 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.497076 0.914286
28 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.49697 0.753425
29 SER GLU ILE GLU PHE ALA ARG LEU 0.496689 0.73913
30 LYS ALA PRO ARG ALY GLN LEU ALA THR LYS 0.493827 0.885714
31 PHE ASN ARG PRO VAL 0.493151 0.882353
32 ALA GLN PHE SER ALA SER ALA SER ARG 0.492857 0.787879
33 ARG PRO GLY ASN PHE PHE GLN SER ARG PRO 0.491018 0.887324
34 LYS THR PHE PRO PRO THR GLU PRO LYS 0.490683 0.850746
35 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.488764 0.866667
36 PHE ARG SER LYS GLY GLU GLU LEU PHE THR 0.4875 0.746479
37 SER ALA PRO ASP THR ARG PRO ALA 0.486842 0.941176
38 GLY ARG PHE ALA ALA ALA ILE ALA LYS 0.486301 0.720588
39 ARG PRO MET THR TYR LYS GLY ALA LEU 0.485714 0.842105
40 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.485714 0.915493
41 GLU GLU PHE GLY ARG ALA PHE SER PHE 0.48366 0.75
42 ILE SER PRO ARG THR LEU ASP ALA TRP 0.483516 0.90411
43 ARG PHE PRO LEU THR PHE GLY TRP 0.482955 0.876712
44 ARG PRO GLY ASN PHE LEU GLN SER ARG PRO 0.482759 0.901408
45 SER SER TYR ARG ARG PRO VAL GLY ILE 0.481928 0.902778
46 LYS PRO VAL LEU ARG THR ALA 0.480263 0.897059
47 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.479042 0.902778
48 DPN PRO ARG 0.477612 0.818182
49 ARG TYR PRO LEU THR PHE GLY TRP 0.475138 0.853333
50 ASP ARG VAL TYR ILE HIS PRO PHE 0.47486 0.815789
51 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.474576 0.890411
52 ILE GLY PRO GLY ARG ALA PHE TYR ALA 0.473373 0.821918
53 GLY ASN PHE LEU GLN SER ARG 0.473333 0.768116
54 ILE THR ASP GLN VAL PRO PHE SER VAL 0.472727 0.855072
55 GLY PHE GLU PRO 0.470149 0.727273
56 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.469136 0.876712
57 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.468571 0.902778
58 ARG PRO GLY ASN PHE LEU GLN SER SER PRO 0.468571 0.914286
59 TYR PRO LYS ARG ILE ALA 0.468354 0.84507
60 LEU PRO PHE ASP LYS SER THR ILE MET 0.468208 0.808219
61 ALA MET ALA PRO ARG THR LEU LEU LEU 0.467949 0.835616
62 PHE SER ALA PTR PRO SER GLU GLU ASP 0.467066 0.753247
63 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.466667 0.702703
64 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.466292 0.942857
65 ILE ARG ALA ALA PRO PRO PRO LEU PHE 0.466258 0.830986
66 ARG SEP PRO VAL PHE SER 0.466258 0.835616
67 CYS THR PRO SER ARG 0.465278 0.910448
68 DPN PRO DAR CYS NH2 0.464789 0.791045
69 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.464516 0.882353
70 GLN ASN GLY PTR GLU ASN PRO THR TYR 0.462963 0.75
71 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.462963 0.833333
72 ARG PRO GLY ASN PHE LEU GLN SER ARG LEU 0.462857 0.914286
73 ARG VAL ALA SER PRO THR SER GLY VAL 0.461538 0.940298
74 SER PRO LYS ARG ILE ALA 0.46 0.882353
75 ARG ARG ARG GLU ARG SER PRO THR ARG 0.458065 0.954545
76 ALA ARG THR GLU LEU TYR ARG SER LEU 0.458065 0.760563
77 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.457143 0.853333
78 ALA PRO ASP THR ARG PRO ALA PRO 0.456954 0.926471
79 PHE PRO THR LYS ASP VAL ALA LEU 0.45679 0.838235
80 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.45679 0.888889
81 ALA PRO ASP THR ARG PRO 0.456376 0.926471
82 HIS HIS ALA SER PRO ARG LYS 0.454545 0.842857
83 LEU PRO PHE ASP LYS THR THR ILE MET 0.452941 0.780822
84 GLY SER ASP PRO PHE LYS 0.452703 0.848485
85 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.452514 0.791667
86 GLU THR VAL ARG PHE GLN SER ASP 0.45 0.791045
87 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.449735 0.878378
88 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.449704 0.805556
89 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.448864 0.810127
90 SER ARG ASP HIS SER ARG THR PRO MET 0.448276 0.878378
91 PRO ALA PRO PHE ALA SER ALA 0.448052 0.808824
92 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.447853 0.774648
93 ARG PRO GLN VAL PRO LEU ARG PRO MET 0.447853 0.794521
94 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.447205 0.842857
95 LEU GLU LYS ALA ARG GLY SER THR TYR 0.446429 0.788732
96 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.44586 0.816901
97 ARG SER ALA SEP GLU PRO SER LEU 0.445783 0.851351
98 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.444444 0.716216
99 ARG PRO LYS ARG ILE ALA 0.443709 0.838235
100 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.443709 0.753623
101 LEU GLN ARG VAL LEU SEP ALA PRO PHE 0.443114 0.813333
102 ARG VAL LEU PHE GLU ALA MET 0.443038 0.666667
103 PHE ASN PHE PRO GLN ILE THR 0.443038 0.802817
104 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.441989 0.864865
105 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.44186 0.72973
106 LEU PHE GLY TYR PRO VAL TYR VAL 0.441718 0.726027
107 THR PRO THR ARG ASP VAL ALA THR SER PRO 0.441558 0.940298
108 GLY THR SER SER PRO SER ALA ASP 0.441379 0.848485
109 ARG PRO PRO GLY PHE SER PRO PHE ALA 0.440476 0.898551
110 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.440476 0.726027
111 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.440476 0.779412
112 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.440476 0.726027
113 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.44 0.721519
114 GLU PRO GLY GLY SER ARG 0.439189 0.909091
115 ALA PRO GLN PRO ALA PRO GLU ASN ALA TYR 0.439024 0.802817
116 5JP PRO LYS ARG ILE ALA 0.43871 0.857143
117 GLU ALA ASP PRO THR GLY HIS SER TYR 0.438202 0.833333
118 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.436709 0.898551
119 PHE SER HIS PRO GLN ASN THR 0.436364 0.857143
120 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.435897 0.855263
121 ASN PRO ARG ALA MET GLN ALA LEU LEU 0.434783 0.794521
122 ARG VAL SER PRO SER THR SER TYR THR PRO 0.434211 0.8
123 GLY VAL VAL ALA SER GLN PRO ALA ARG VAL 0.434211 0.820895
124 ASN ARG PRO ILE LEU SER LEU 0.433121 0.885714
125 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.432927 0.9
126 GLY ASN TYR SER PHE TYR ALA LEU 0.432432 0.608108
127 ARG VAL ALA SEP PRO THR SER GLY VAL 0.431138 0.863014
128 SER HIS PRO ARG PRO ILE ARG VAL 0.431138 0.875
129 ACE ARG THR PRO SEP LEU PRO THR 60H 0.431034 0.807692
130 SER SER LEU GLU ASN PHE ARG ALA TYR VAL 0.430233 0.716216
131 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.430233 0.901408
132 ARG GLN ALA SEP ILE GLU LEU PRO SER MET 0.430108 0.797468
133 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.426396 0.842105
134 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.425676 0.720588
135 ALA THR VAL ARG THR TYR SER CYS 0.424837 0.732394
136 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.424581 0.878378
137 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.424419 0.819444
138 SER SER PHE TYR PRO SEP ALA GLU GLY 0.424242 0.727273
139 PRO SER ILE ASP ARG SER THR LYS PRO 0.423529 0.927536
140 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.423529 0.647059
141 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.423313 0.791667
142 ALA ILE ALA TYR PHE ILE PRO ASP GLN ALA 0.421687 0.726027
143 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.421687 0.828571
144 GLN PRO PRO VAL PRO PRO GLN ARG PRO MET 0.421687 0.794521
145 ALA ARG SER HIS SEP TYR PRO ALA 0.421348 0.820513
146 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.421053 0.777778
147 GLN ALA SER TPO PRO ARG NIT 0.420455 0.802469
148 ALA ARG MLZ SER ALA PRO ALA THR 0.420382 0.859155
149 SER THR SEP PRO THR PHE ASN LYS 0.41954 0.821918
150 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.419355 0.805556
151 GLU VAL ALA PRO PRO GLU TYR HIS ARG LYS 0.418848 0.837838
152 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.418605 0.791667
153 PRO GLU ALA THR ALA PRO PRO GLU GLU 0.417722 0.808824
154 PHE LEU TRP GLY PRO ARG ALA LEU VAL 0.417582 0.808219
155 GLU PHE SER PRO 0.417266 0.80303
156 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.417112 0.810811
157 TYR LEU GLU PRO GLY PRO VAL THR VAL 0.416667 0.816901
158 VAL VAL ARG PRO GLY SER LEU ASP LEU PRO 0.416185 0.913043
159 VAL ORN LEU DPN PRO VAL ORN LEU DPN PRO 0.416149 0.690141
160 ASN TRP SER HIS PRO GLN PHE GLU LYS 0.415663 0.728571
161 ALA THR ARG ASN PHE SER GLY 0.415584 0.791045
162 VAL MET ALA PRO ARG ALA LEU LEU LEU 0.415094 0.767123
163 TYR LEU GLU PRO GLY PRO VAL THR ALA 0.414201 0.816901
164 ARG PRO GLY ASN PHE LEU GLN ASN ARG PRO 0.414013 0.681159
165 GLY LEU LEU GLY SEP PRO VAL ARG ALA 0.413174 0.810811
166 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.413174 0.743243
167 THR PRO ARG ARG SER MLZ SER ALA 0.412903 0.873239
168 ACE LEU TYR ALA SER SER ASN PRO ALA PTR 0.412791 0.740741
169 PRO PRO ARG PRO ILE TYR ASN ARG ASN 0.412791 0.875
170 LEU PRO GLU THR GLY 0.412587 0.794118
171 PRO GLU PRO THR ALA PRO PRO GLU GLU 0.4125 0.808824
172 ALA ALA ARG KCR SER ALA PRO ALA 0.412121 0.897059
173 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.411458 0.857143
174 SER ASP ILE LEU PHE PRO ALA ASP SER 0.411043 0.826087
175 GLN ASN GLY PTR VAL ASN PRO THR TYR 0.410714 0.734177
176 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.410714 0.684932
177 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.410526 0.855263
178 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.40884 0.780822
179 PHE TYR ARG ALA LEU MET 0.408805 0.61039
180 GLY ASP GLU VAL LYS VAL PHE ARG 0.408805 0.746269
181 MET HIS PRO ALA GLN THR SER GLN TRP 0.408602 0.802632
182 GLU LYS PRO SER SER SER 0.408451 0.818182
183 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.408163 0.846154
184 ALA GLY SER VAL GLU GLN TPO PRO LYS LYS 0.408046 0.797297
185 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.407821 0.76
186 GLY ARG PHE GLN VAL THR 0.406897 0.671642
187 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.40678 0.76
188 SER GLU CYS THR THR PRO CYS 0.406667 0.835821
189 ARG GLY PHE ALA LEU M3L SER THR HIS GLY 0.406593 0.794872
190 ACE GLN GLU ARG GLU VAL PRO CYS 0.40625 0.826087
191 GLU GLY GLN PTR GLN PRO GLN PRO ALA 0.405882 0.733333
192 GLY HIS ARG PRO 0.405405 0.811594
193 ACE ALA ARG THR GLU VAL TYR NH2 0.405229 0.728571
194 GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG 0.404762 0.694444
195 PHE PRO ARG 0.404255 0.787879
196 VAL ALA PHE ARG SER 0.40411 0.701493
197 ILE MET ASP GLN VAL PRO PHE SER VAL 0.403409 0.794521
198 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.403226 0.7375
199 THR PRO PRO SER PRO PHE 0.402685 0.835821
200 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.402235 0.743243
201 ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU 0.402235 0.651163
202 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.40201 0.846154
203 THR LYS PRO ARG 0.40146 0.80303
204 ACE ARG THR PRO SEP LEU PRO THR PIP 0.401198 0.794872
205 LYS PRO PHE PTR VAL ASN VAL NH2 0.401163 0.708861
206 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.401163 0.777778
207 ALA THR PRO PHE GLN GLU 0.4 0.787879
208 SER ALA GLU PRO VAL PRO LEU GLN LEU 0.4 0.826087
209 ALA GLU THR PHE 0.4 0.606061
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2JDR; Ligand: GLY ARG PRO ARG THR THR SER PHE ALA GLU; Similar sites found: 232
This union binding pocket(no: 1) in the query (biounit: 2jdr.bio1) has 53 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1HXD BTN 0.03543 0.40035 1.24611
2 2IO8 ADP 0.002368 0.44612 1.46199
3 1Q8Q MAN MMA 0.04982 0.41959 1.5873
4 4GYI ADP 0.0000203 0.58507 1.75439
5 5MRH Q9Z 0.004291 0.47272 1.75439
6 3TII ANP 0.004962 0.4645 1.75439
7 2VQD AP2 0.002088 0.45891 2.04678
8 4ISS TAR 0.01473 0.45188 2.04678
9 2QHS OCA 0.04261 0.41409 2.1097
10 3VPC ADP 0.0005224 0.4833 2.12766
11 4R78 AMP 0.00007149 0.57013 2.26537
12 1ZP9 ATP 0.000003128 0.61984 2.32558
13 4BG4 ADP 0.04217 0.40198 2.33918
14 2QHV OC9 0.04043 0.41894 2.38095
15 3ZJX BOG 0.01471 0.44956 2.42215
16 5GZ9 ANP 0.0000003558 0.40702 2.62295
17 5I35 ANP 0.000002301 0.6192 2.63158
18 3DNT ATP 0.002338 0.44637 2.63158
19 2R5V HHH 0.01639 0.43275 2.63158
20 1F52 ADP 0.02383 0.42417 2.63158
21 3TM0 ANP 0.0005517 0.45181 2.6616
22 3TM0 B31 0.0006781 0.44544 2.6616
23 1TQP ATP 0.000001041 0.59677 2.83688
24 5UQD AKG 0.01743 0.44457 2.92398
25 5IQD RIO 0.00001548 0.41679 2.95082
26 5IQD GNP 0.00001308 0.41605 2.95082
27 4ZNO SUC 0.03386 0.40533 2.98507
28 2V2G BEZ 0.03095 0.43296 3.00429
29 1P0Z FLC 0.04987 0.41756 3.05344
30 1PK8 ATP 0.001292 0.4546 3.21637
31 5NCY 8TK 0.009283 0.40698 3.21637
32 3TDV GDP 0.000005767 0.59249 3.26797
33 1TZD ADP 0.0005878 0.52244 3.27273
34 3WVR AMP 0.0009944 0.49164 3.50877
35 5T96 79J 0.03085 0.43048 3.50877
36 5E5U MLI 0.02674 0.44989 3.51759
37 1QKQ MAN 0.01442 0.44051 3.52113
38 4OCV ANP 0.0002145 0.51036 3.80117
39 3VOT ADP 0.002205 0.48338 3.80117
40 3I0O ADP 0.00046 0.51982 3.83481
41 4ZS4 ATP 0.00004549 0.54286 3.90879
42 4GK9 MAN BMA MAN MAN MAN 0.01784 0.43529 3.94265
43 5LJI FMN 0.04865 0.40163 4.05405
44 4JUI EGR 0.04369 0.42172 4.09357
45 5IQZ MAL 0.04327 0.41373 4.09357
46 4IAW LIZ 0.04901 0.41076 4.25532
47 4FE2 AIR 0.005352 0.46274 4.31373
48 4FE2 ADP 0.01129 0.44128 4.31373
49 5E89 TD2 0.01212 0.43233 4.31655
50 4DFU QUE 0.009362 0.45881 4.34783
51 5TT6 ATP 0.02002 0.4095 4.38596
52 4U98 ACP 0.001493 0.47808 4.40529
53 2AQX ATP 0.00378 0.44332 4.49827
54 1W2D ADP 0.002012 0.48551 4.5283
55 1W2D 4IP 0.003139 0.42913 4.5283
56 1EHI ADP 0.002639 0.45776 4.67836
57 2CYB TYR 0.04847 0.41619 4.95356
58 3X01 AMP 0.001854 0.49967 4.97076
59 5LKC FUC GLA A2G 0.0468 0.41439 5.19481
60 4QM9 CYS 0.0434 0.42108 5.20231
61 4WOE ADP 0.02474 0.43589 5.26316
62 4CC6 L5Y 0.01631 0.44082 5.34591
63 3CF6 SP1 0.02709 0.41463 5.38922
64 2GC0 PAN 0.02412 0.4141 5.85106
65 3EFS BTN 0.01649 0.41922 6.00858
66 3KYG 5GP 5GP 0.0267 0.40901 6.1674
67 4OUJ LBT 0.008978 0.45008 6.18893
68 3W0O HY0 0.0001292 0.48382 6.30372
69 3W0O ADP 0.0001292 0.48382 6.30372
70 1IA9 ANP 0.00002909 0.55223 6.42857
71 4NS0 PIO 0.01861 0.44648 6.76692
72 4LH7 1X8 0.004548 0.47533 6.81115
73 4WW7 AMP 0.0000003569 0.40397 6.89655
74 5DKK FMN 0.03655 0.40233 6.89655
75 2YRX AMP 0.008082 0.4628 7.01754
76 5VAD PRO 0.03254 0.41369 7.01754
77 5HWK BEZ 0.04556 0.41945 7.08333
78 4PU5 ANP 0.0006508 0.47501 7.30994
79 2YW2 ATP 0.001688 0.46329 7.30994
80 2NUO BGC 0.01184 0.42187 7.37705
81 2NU5 NAG 0.03529 0.40021 7.37705
82 1A8U BEZ 0.04215 0.42058 7.58123
83 4AZT LY2 0.002226 0.48316 7.60234
84 2JK0 ASP 0.03739 0.42725 7.69231
85 1YRO UDP 0.03742 0.41158 8.74126
86 4ANW O92 0.001831 0.43091 8.77193
87 1Z2P ACP 0.005372 0.40155 9.25926
88 1Z2P I3S 0.005372 0.40155 9.25926
89 2GQS C2R 0.002733 0.46913 9.2827
90 2GQS ADP 0.006356 0.44645 9.2827
91 4DSU BZI 0.04209 0.42014 9.52381
92 2XG5 EC2 0.02632 0.42039 9.63303
93 2XG5 EC5 0.02632 0.42039 9.63303
94 2PR5 FMN 0.03334 0.40429 9.84848
95 1LFO OLA 0.0144 0.42208 10.1562
96 4OFG PCG 0.04086 0.41171 10.4167
97 4Z4P SAH 0.03538 0.40872 10.8434
98 1OLM VTQ 0.01599 0.40155 11.4035
99 4NG2 OHN 0.01564 0.4067 11.5044
100 1UPR 4IP 0.04802 0.42108 12.1951
101 1FWV SGA MAG FUC 0.007333 0.45801 13.4328
102 4OAV ACP 0.0000001162 0.68427 13.7427
103 5LXT ACP 0.002317 0.44981 13.986
104 3HAV ATP 0.000687 0.52411 15.7191
105 5EFW FMN 0.03978 0.40052 16.5517
106 4IZY 1J2 0.000002671 0.5959 16.6667
107 4UX9 ANP 0.000000006042 0.72114 17.2515
108 4XMF HSM 0.003956 0.46317 17.9348
109 4XH0 ADP 0.000005611 0.64478 18.7134
110 4H3P ANP 0.00000002633 0.70761 19.0058
111 5BVE 4VG 0.0000002104 0.51391 19.0058
112 4H3Q ANP 0.00000003683 0.43233 19.0058
113 5MY8 RXZ 0.0000006918 0.40388 19.2982
114 3VHE 42Q 0.0000005593 0.58154 19.883
115 1BHX ASP PHE GLU GLU ILE 0.00516 0.46359 20
116 4WOV 3SM 0.0004586 0.51422 24.6057
117 5KO1 6UY 0.000001035 0.6366 25.4417
118 4FL3 ANP 0.00000002634 0.42461 26.3158
119 5HCY 60D 0.000000005456 0.52331 26.8882
120 5LPZ ADP 0.000000025 0.70872 27.4096
121 3H9R TAK 0.00002119 0.59904 27.5758
122 3UIM ANP 0.00000004019 0.69858 28.2209
123 3C1X CKK 0.0001332 0.5109 28.3626
124 4CRL C1I 0.0000008833 0.43449 28.3626
125 5LXC 7AA 0.00000000434 0.40116 28.655
126 3PP0 03Q 0.000001151 0.58374 28.6982
127 1OPK P16 0.00003544 0.50327 28.9474
128 2WU6 DKI 0.00000005694 0.42237 28.9474
129 4CLI 5P8 0.00001639 0.42788 29.052
130 4E93 GUI 0.00000005534 0.61215 29.2398
131 3E7O 35F 0.000004297 0.40651 29.2398
132 3LXK MI1 0.0000001573 0.43339 29.3578
133 5X8I SQZ 0.0000000008307 0.78144 29.8246
134 4KBA 1QM 0.00006596 0.50347 29.8246
135 3E8N VRA 0.0000003267 0.5356 29.912
136 3E8N ATP 0.0000003267 0.5356 29.912
137 5EOB 5QQ 0.00002043 0.44528 30.094
138 4QTB 38Z 0.0000001251 0.44306 30.117
139 3KRL KRL 0.000008348 0.56681 30.1493
140 4YLL 4E3 0.00000001888 0.43763 30.7018
141 3PLS ANP 0.00000000845 0.74139 30.8725
142 4E1Z 0MX 0.0000002941 0.62775 30.9278
143 3VRY B43 0.00001939 0.53507 31.2866
144 4P5Z Q7M 0.00003101 0.40711 31.2866
145 5NKB 8ZT 0.000007463 0.49815 31.3725
146 3LXN MI1 0.00000000477 0.72601 31.4465
147 3GQI ACP 0.000000005231 0.74214 31.5951
148 2PVF ACP 0.0000000005477 0.80102 31.7365
149 5HX8 66P 0.0000003985 0.60373 31.7881
150 2OO8 RAJ 0.0003132 0.49363 32.1767
151 4K33 ACP 0.00000001157 0.41729 32.3077
152 5T8O 76Z 0.00000001754 0.69923 32.3782
153 1VJY 460 0.00000004505 0.46113 32.6733
154 1OUK 084 0.0000296 0.4724 32.7485
155 2H8H H8H 0.0000005701 0.64193 33.0409
156 1Y57 MPZ 0.0000003728 0.62304 33.0409
157 5EFQ ADP 0.00000004733 0.40091 33.0409
158 4GJ3 0XP 0.00000003726 0.62452 33.1126
159 3SRV S19 0.000000005633 0.40691 33.213
160 3NW7 LGV 0.00009033 0.41126 33.2248
161 3KRR DQX 0.000001115 0.49378 33.5593
162 4U0I 0LI 0.0001447 0.47839 33.6508
163 3RI1 3RH 0.000000008761 0.46043 33.8658
164 4Y93 746 0.000007242 0.55393 33.9181
165 1U5R ATP 0.00445 0.40263 33.9181
166 4F4P 0SB 0.00000004643 0.5316 34.0659
167 5UR1 YY9 0.00005058 0.41253 34.0836
168 2XVD AS6 0.000000706 0.58238 34.106
169 3EKK GS2 0.000004867 0.51867 34.202
170 4ASE AV9 0.00001907 0.52647 34.2105
171 3BU5 ATP 0.0000000141 0.41132 34.3137
172 5JFS 6K0 0.00004253 0.40737 35.0649
173 1BYG STU 0.00000007059 0.70418 35.6115
174 4YZC STU 0.0000001619 0.46164 35.6725
175 5JKG 6LF 0.00003031 0.40627 35.6913
176 1JPA ANP 0.00001234 0.6269 35.8974
177 4EWH T77 0.00000003249 0.64464 36
178 5N87 N66 0.0000001322 0.46113 36.1022
179 4YMJ 4EJ 0.000002653 0.66334 36.1842
180 5USZ SKE 0.000004795 0.55206 36.3322
181 4BHN BH9 0.0000001346 0.65733 36.5269
182 5TA6 79D 0.0000199 0.52568 36.5497
183 4TWP AXI 0.000005237 0.44229 36.9004
184 1U59 STU 0.000000003366 0.75156 36.9338
185 2A19 ANP 0.0000001428 0.70752 36.9718
186 4AG8 AXI 0.000003345 0.52863 37.0253
187 2G30 ALA ALA PHE 0.008529 0.43557 37.5
188 2JLD AG1 0.0000000005434 0.51105 38.0117
189 4NM5 ADP 0.00000009906 0.41921 38.0117
190 3ALN ANP 0.0000003127 0.4025 38.2263
191 3F7Z 34O 0.00000001981 0.40415 38.3041
192 4CSV STI 0.00009201 0.5138 38.5455
193 4AT3 LTI 0.0001281 0.48397 38.796
194 2X2M X2M 0.00000001028 0.42663 38.8535
195 2B9I ADP 0.00000003573 0.70109 38.8889
196 3SXF BK5 0.0000002926 0.57373 38.8889
197 2B9H ADP 0.00000005625 0.40928 38.8889
198 2B9J ADP 0.00000004312 0.4 38.8889
199 5FBN 5WF 0.000007916 0.41624 39.1144
200 3G5D 1N1 0.00000009512 0.51696 39.1608
201 3IGO ANP 0.00000007949 0.66077 39.1813
202 3HZT J60 0.0000007444 0.66915 39.4737
203 2HK5 1BM 0.0000002606 0.40106 39.6296
204 4QMN DB8 0.000000563 0.55832 40
205 5AWM ANP 0.0000006544 0.67214 40.0585
206 5TO8 7FM 0.00003084 0.41123 40.0709
207 3BZ3 YAM 0.00003781 0.44288 40.5797
208 4WHZ 3NL 0.000001423 0.50404 40.6433
209 3SLS ANP 0.0000001797 0.41179 40.7895
210 3TTI KBI 0.0000001363 0.61805 40.9357
211 3GC0 AMP 0.000003927 0.62241 41.3374
212 2VZ6 FEF 0.0000002551 0.68454 41.5335
213 4XLI 1N1 0.000001174 0.63387 41.791
214 5H2U 1N1 0.0001917 0.51765 41.9476
215 3GC8 B45 0.000001868 0.59704 42.1622
216 5DA3 58V 0.00001141 0.60573 42.2642
217 5BYZ 4WE 0.000000009521 0.47508 42.6901
218 5VC5 96M 0.000001211 0.41035 42.9066
219 2ZV2 609 0.0000001003 0.71573 44.9664
220 2BPM 529 0.00000000289 0.59309 44.9838
221 5UOX 8GY 0.00000006784 0.66397 45.0185
222 5JGA 6KC 0.0000001692 0.59268 45.3968
223 4FG8 ATP 0.00000002092 0.42275 45.7143
224 4CFU 2WC 0.00000006767 0.70512 45.8746
225 2XMY CDK 0.000001415 0.4916 45.9732
226 4BCN T9N 0.0000001171 0.70223 46
227 1V0O INR 0.0000001205 0.66718 46.1806
228 2F57 23D 0.00001449 0.58574 46.3722
229 2WEI VGG 0.000009805 0.59442 46.6899
230 1PHK ATP 0.0000000003105 0.44553 47.9866
231 5HQ0 LZ9 0.0000001264 0.40516 48.0132
232 4WNK 453 0.000000001289 0.48784 49.1228
Pocket No.: 2; Query (leader) PDB : 2JDR; Ligand: L20; Similar sites found: 232
This union binding pocket(no: 2) in the query (biounit: 2jdr.bio1) has 53 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1HXD BTN 0.03543 0.40035 1.24611
2 2IO8 ADP 0.002368 0.44612 1.46199
3 1Q8Q MAN MMA 0.04982 0.41959 1.5873
4 4GYI ADP 0.0000203 0.58507 1.75439
5 5MRH Q9Z 0.004291 0.47272 1.75439
6 3TII ANP 0.004962 0.4645 1.75439
7 2VQD AP2 0.002088 0.45891 2.04678
8 4ISS TAR 0.01473 0.45188 2.04678
9 2QHS OCA 0.04261 0.41409 2.1097
10 3VPC ADP 0.0005224 0.4833 2.12766
11 4R78 AMP 0.00007149 0.57013 2.26537
12 1ZP9 ATP 0.000003128 0.61984 2.32558
13 4BG4 ADP 0.04217 0.40198 2.33918
14 2QHV OC9 0.04043 0.41894 2.38095
15 3ZJX BOG 0.01471 0.44956 2.42215
16 5GZ9 ANP 0.0000003558 0.40702 2.62295
17 5I35 ANP 0.000002301 0.6192 2.63158
18 3DNT ATP 0.002338 0.44637 2.63158
19 2R5V HHH 0.01639 0.43275 2.63158
20 1F52 ADP 0.02383 0.42417 2.63158
21 3TM0 ANP 0.0005517 0.45181 2.6616
22 3TM0 B31 0.0006781 0.44544 2.6616
23 1TQP ATP 0.000001041 0.59677 2.83688
24 5UQD AKG 0.01743 0.44457 2.92398
25 5IQD RIO 0.00001548 0.41679 2.95082
26 5IQD GNP 0.00001308 0.41605 2.95082
27 4ZNO SUC 0.03386 0.40533 2.98507
28 2V2G BEZ 0.03095 0.43296 3.00429
29 1P0Z FLC 0.04987 0.41756 3.05344
30 1PK8 ATP 0.001292 0.4546 3.21637
31 5NCY 8TK 0.009283 0.40698 3.21637
32 3TDV GDP 0.000005767 0.59249 3.26797
33 1TZD ADP 0.0005878 0.52244 3.27273
34 3WVR AMP 0.0009944 0.49164 3.50877
35 5T96 79J 0.03085 0.43048 3.50877
36 5E5U MLI 0.02674 0.44989 3.51759
37 1QKQ MAN 0.01442 0.44051 3.52113
38 4OCV ANP 0.0002145 0.51036 3.80117
39 3VOT ADP 0.002205 0.48338 3.80117
40 3I0O ADP 0.00046 0.51982 3.83481
41 4ZS4 ATP 0.00004549 0.54286 3.90879
42 4GK9 MAN BMA MAN MAN MAN 0.01784 0.43529 3.94265
43 5LJI FMN 0.04865 0.40163 4.05405
44 4JUI EGR 0.04369 0.42172 4.09357
45 5IQZ MAL 0.04327 0.41373 4.09357
46 4IAW LIZ 0.04901 0.41076 4.25532
47 4FE2 AIR 0.005352 0.46274 4.31373
48 4FE2 ADP 0.01129 0.44128 4.31373
49 5E89 TD2 0.01212 0.43233 4.31655
50 4DFU QUE 0.009362 0.45881 4.34783
51 5TT6 ATP 0.02002 0.4095 4.38596
52 4U98 ACP 0.001493 0.47808 4.40529
53 2AQX ATP 0.00378 0.44332 4.49827
54 1W2D ADP 0.002012 0.48551 4.5283
55 1W2D 4IP 0.003139 0.42913 4.5283
56 1EHI ADP 0.002639 0.45776 4.67836
57 2CYB TYR 0.04847 0.41619 4.95356
58 3X01 AMP 0.001854 0.49967 4.97076
59 5LKC FUC GLA A2G 0.0468 0.41439 5.19481
60 4QM9 CYS 0.0434 0.42108 5.20231
61 4WOE ADP 0.02474 0.43589 5.26316
62 4CC6 L5Y 0.01631 0.44082 5.34591
63 3CF6 SP1 0.02709 0.41463 5.38922
64 2GC0 PAN 0.02412 0.4141 5.85106
65 3EFS BTN 0.01649 0.41922 6.00858
66 3KYG 5GP 5GP 0.0267 0.40901 6.1674
67 4OUJ LBT 0.008978 0.45008 6.18893
68 3W0O HY0 0.0001292 0.48382 6.30372
69 3W0O ADP 0.0001292 0.48382 6.30372
70 1IA9 ANP 0.00002909 0.55223 6.42857
71 4NS0 PIO 0.01861 0.44648 6.76692
72 4LH7 1X8 0.004548 0.47533 6.81115
73 4WW7 AMP 0.0000003569 0.40397 6.89655
74 5DKK FMN 0.03655 0.40233 6.89655
75 2YRX AMP 0.008082 0.4628 7.01754
76 5VAD PRO 0.03254 0.41369 7.01754
77 5HWK BEZ 0.04556 0.41945 7.08333
78 4PU5 ANP 0.0006508 0.47501 7.30994
79 2YW2 ATP 0.001688 0.46329 7.30994
80 2NUO BGC 0.01184 0.42187 7.37705
81 2NU5 NAG 0.03529 0.40021 7.37705
82