Receptor
PDB id Resolution Class Description Source Keywords
2wei 1.65 Å EC: 2.7.1.17 CRYSTAL STRUCTURE OF THE KINASE DOMAIN OF CRYPTOSPORIDIUM PARVUM CALCIUM DEPENDENT PROTEIN KINASE IN COMPLEX WITH 3- M B-PP1 CRYPTOSPORIDIUM PARVUM IOWA II NUCLEOTIDE-BINDING SERINE/THREONINE-PROTEIN KINASE KINASETRANSFERASE ATP-BINDING
Ref.: THE CRYPTOSPORIDIUM PARVUM KINOME. BMC GENOMICS V. 12 478 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
VGG A:600;
Valid;
none;
ic50 = 3.4 nM
295.382 C17 H21 N5 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WEI 1.65 Å EC: 2.7.1.17 CRYSTAL STRUCTURE OF THE KINASE DOMAIN OF CRYPTOSPORIDIUM PARVUM CALCIUM DEPENDENT PROTEIN KINASE IN COMPLEX WITH 3- M B-PP1 CRYPTOSPORIDIUM PARVUM IOWA II NUCLEOTIDE-BINDING SERINE/THREONINE-PROTEIN KINASE KINASETRANSFERASE ATP-BINDING
Ref.: THE CRYPTOSPORIDIUM PARVUM KINOME. BMC GENOMICS V. 12 478 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2WEI ic50 = 3.4 nM VGG C17 H21 N5 Cc1cccc(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2WEI ic50 = 3.4 nM VGG C17 H21 N5 Cc1cccc(c1....
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: VGG; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 VGG 1 1
2 RB1 0.71875 0.846154
3 K10 0.602941 0.9375
4 PP1 0.416667 0.891304
5 AB3 0.402597 0.773585
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WEI; Ligand: VGG; Similar sites found: 307
This union binding pocket(no: 1) in the query (biounit: 2wei.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5KJZ PCG 0.006148 0.40959 1.33333
2 5DQ8 FLF 0.008425 0.41424 1.66667
3 5IQD GNP 0.01231 0.42058 1.74216
4 5IQD RIO 0.01294 0.42058 1.74216
5 5C1P ADP 0.00352 0.4135 1.74216
6 1GPM AMP 0.01579 0.41265 1.74216
7 5C1P DAL DAL 0.01293 0.40698 1.74216
8 4A91 GLU 0.01894 0.40472 2.01342
9 3ZJX BOG 0.005474 0.43096 2.09059
10 1S4M LUM 0.009756 0.41569 2.09059
11 4M26 AKG 0.02058 0.40188 2.09059
12 1NE6 SP1 0.002619 0.42643 2.12014
13 1QY1 PRZ 0.0127 0.40262 2.29885
14 4O4F IHP 0.01253 0.40909 2.41935
15 4O4F ATP 0.01168 0.40909 2.41935
16 4R78 AMP 0.0002212 0.49063 2.43902
17 1GSA ADP 0.000833 0.4596 2.43902
18 1AUX AGS 0.0006946 0.43542 2.43902
19 2UUU FAD 0.0305 0.41303 2.43902
20 3OPT AKG 0.01696 0.40476 2.43902
21 2C5S AMP 0.01521 0.4013 2.43902
22 1IA9 ANP 0.001211 0.41947 2.5
23 1GT4 UNA 0.005841 0.40134 2.51572
24 2GC0 PAN 0.003523 0.40365 2.65957
25 2PUL ACP 0.0002057 0.46573 2.78746
26 3AKK ADP 0.003184 0.42678 2.78746
27 2VQD AP2 0.001338 0.41126 2.78746
28 3DOO SKM 0.01713 0.40436 2.78746
29 4MV1 ADP 0.02204 0.4037 2.78746
30 5LRT ADP 0.01597 0.40263 2.78746
31 1W2D ADP 0.01212 0.40185 3.01887
32 4ZS4 ATP 0.00006642 0.46871 3.13589
33 3OF1 CMP 0.008817 0.40843 3.25203
34 3PDT ADP 0.00006077 0.49771 3.27273
35 3UDZ ADP 0.00004272 0.51275 3.48432
36 3SHR CMP 0.0012 0.44946 3.48432
37 4RDL FUC GAL NDG FUC 0.0008246 0.41244 3.48432
38 5C8W PCG 0.0002318 0.44981 3.4965
39 2IF8 ADP 0.01112 0.41255 3.83275
40 3BP1 GUN 0.01256 0.41026 3.83275
41 4AVB CMP 0.007163 0.40844 3.83275
42 4WOE ADP 0.0007373 0.40726 3.83275
43 5GZ9 ANP 0.000002834 0.57479 4.18118
44 1NY5 ADP 0.009187 0.40368 4.18118
45 4QJP V1F 0.01377 0.40568 4.18251
46 3LE7 ADE 0.01715 0.40078 4.21456
47 5VZ0 ADP 0.0009914 0.44556 4.52962
48 1ULE GLA GAL NAG 0.001736 0.45504 4.66667
49 1Y0G 8PP 0.007785 0.43652 4.71204
50 5A5W GUO 0.001512 0.46995 4.74308
51 3NC9 TR3 0.03404 0.4016 4.87805
52 2CDO GAL AAL GAL AAL GAL AAL 0.0001497 0.52071 5
53 3SAO DBH 0.0007173 0.49309 5
54 2HK9 SKM 0.004285 0.43876 5.09091
55 4CYI ATP 0.00003758 0.51778 5.22648
56 2VPQ ANP 0.0007627 0.46139 5.32151
57 1VBO MAN MAN MAN 0.005232 0.43187 5.36913
58 1VBO MAN 0.01021 0.40524 5.36913
59 1TZD ADP 0.006779 0.42045 5.45455
60 3T4L ZEA 0.000675 0.43504 5.55556
61 4OFG PCG 0.002134 0.43274 5.55556
62 3TDV GDP 0.004457 0.40037 5.57491
63 3OCP CMP 0.001272 0.44827 5.7554
64 5A89 ADP 0.03839 0.40161 5.76923
65 5A89 FMN 0.03839 0.40161 5.76923
66 3X01 AMP 0.003286 0.44011 5.85242
67 5MW8 ATP 0.0001465 0.49483 5.92335
68 4N9I PCG 0.03114 0.40792 5.92335
69 3DNT ATP 0.01482 0.40267 5.92335
70 5U98 1KX 0.03029 0.40507 6.06061
71 5L2J 6UL 0.04898 0.40935 6.12245
72 1NB9 ADP 0.02544 0.40699 6.12245
73 1NB9 RBF 0.02544 0.40699 6.12245
74 1N07 FMN 0.02055 0.40634 6.13497
75 5W2I I3P 0.00294 0.43574 6.22568
76 5W2I ADP 0.00294 0.43574 6.22568
77 5C4L 4XR 0.002424 0.44888 6.27178
78 5C4L SIS 0.004715 0.43494 6.27178
79 2OS2 OGA 0.01238 0.41302 6.27178
80 1CKN GTP 0.01104 0.4081 6.27178
81 2YBP 2HG 0.02081 0.40092 6.27178
82 1QKQ MAN 0.001087 0.45252 6.33803
83 1UI0 URA 0.02261 0.40158 6.34146
84 3I0O ADP 0.002707 0.43274 6.62021
85 3KCC CMP 0.00313 0.42713 6.92308
86 4L2I NAD 0.01761 0.42134 6.96864
87 4L2I FAD 0.01451 0.41707 6.96864
88 5IXH OTP 0.02747 0.4072 7.45342
89 5K2M ADP 0.005694 0.42225 7.54717
90 4LH7 1X8 0.01233 0.40315 7.66551
91 1BHX ASP PHE GLU GLU ILE 0.01252 0.40119 8.16327
92 3OYW TDG 0.01468 0.40649 8.20895
93 3WVR AMP 0.00499 0.4115 8.36237
94 3RE4 TO1 0.0001776 0.4887 9.30233
95 2ET1 GLV 0.01496 0.40839 9.45274
96 5I35 ANP 0.00005841 0.48934 9.66921
97 4GYI ADP 0.003029 0.42572 9.7561
98 4AIA ADK 0.02416 0.40629 10.1064
99 1ZTH ADP 0.00005686 0.5121 10.4651
100 1ZP9 ATP 0.0001739 0.47716 10.4651
101 1TQP ATP 0.00006823 0.43645 10.6383
102 4OUC 5ID 0.0001036 0.48728 10.6443
103 4KU7 PCG 0.001503 0.43977 11.1111
104 3VPC ADP 0.001017 0.40925 11.3475
105 2PYW ADP 0.0001039 0.45519 11.4983
106 3VPD ANP 0.01323 0.40179 11.7438
107 5JAX 6J7 0.001947 0.42221 12.5926
108 5CKW ANP 0.0008719 0.43515 13.5889
109 4LRJ ANP 0.00018 0.46762 13.6095
110 1I1E DM2 0.008965 0.41724 15.331
111 2Q8H TF4 0.009199 0.4165 16.3763
112 4O1P ANP 0.00000222 0.56875 18.1185
113 4Q5H ANP 0.004204 0.40402 18.4211
114 2UYN 2KT 0.007728 0.41769 18.6047
115 4WW7 AMP 0.0008452 0.45737 18.7739
116 4XH0 ADP 0.000002628 0.60033 19.5122
117 4G17 0VN 0.00002953 0.51182 20.5575
118 3Q60 ATP 0.0001009 0.49054 21.2544
119 4IX4 ADP 0.003068 0.42949 22.5714
120 4OAV ACP 0.000003503 0.53955 24.7387
121 4NFN 2KC 0.0000009937 0.56413 26.8293
122 3VHE 42Q 0.0000002282 0.47685 26.8293
123 3PNA CMP 0.0008831 0.46144 27.9221
124 4WOV 3SM 0.00003261 0.51649 30.662
125 5W4W 9WG 0.00000001855 0.69518 31.3589
126 4KBA 1QM 0.00000001148 0.53888 31.3589
127 5DMZ ADP 0.000002035 0.53943 31.7073
128 4Y0X ADP 0.00001283 0.52812 32.0557
129 3UIM ANP 0.000008287 0.51349 32.0557
130 2PZI AXX 0.00005931 0.50452 32.0557
131 5LPZ ADP 0.00004499 0.50914 32.4042
132 5LPB ADP 0.00003817 0.49068 32.4042
133 5USZ SKE 0.00003502 0.53206 32.7526
134 3KMW ATP 0.005226 0.40382 32.8413
135 4BTK DTQ 0.00001502 0.53088 32.9377
136 5T8O 76Z 0.000001162 0.52609 33.101
137 2CSN CKI 0.00000366 0.46316 33.101
138 4E1Z 0MX 0.00007344 0.4443 33.101
139 5BV6 35G 0.003495 0.42492 33.5526
140 5M06 ADP 0.0000006058 0.58779 33.6957
141 4U0I 0LI 0.000001938 0.59799 34.1463
142 5EOB 5QQ 0.000002266 0.6247 34.4948
143 4Y93 746 0.0000004515 0.50217 34.4948
144 3LXK MI1 0.000003405 0.46039 34.4948
145 1VJY 460 0.000000005597 0.72262 34.8432
146 4ITH RCM 0.0002468 0.42528 34.8432
147 4BKJ STI 0.00001749 0.54231 35.1916
148 5HES 032 0.0000000118 0.68275 35.5401
149 5C03 AGS 0.00004661 0.50844 35.5401
150 3KRL KRL 0.00002003 0.46969 35.5401
151 4F9C 0SX 0.000005715 0.53233 35.8885
152 4GJ3 0XP 0.0000001687 0.47724 35.8885
153 4OH4 ANP 0.0001067 0.46941 35.8885
154 5HVJ ANP 0.00004283 0.53661 36.2369
155 3GNI ATP 0.00002812 0.46951 36.2369
156 4E93 GUI 0.000001096 0.45133 36.2369
157 5FBN 5WF 0.000000001128 0.76105 36.5314
158 3SXS PP2 0.00000000552 0.61033 36.5672
159 3KRR DQX 0.000001785 0.63883 36.5854
160 5HCY 60D 0.00000001172 0.72706 36.9338
161 4FL3 ANP 0.0000006913 0.52163 36.9338
162 5KO1 6UY 0.00002556 0.51757 37.1025
163 4YMJ 4EJ 0.000001507 0.6115 37.2822
164 3PP0 03Q 0.00000001556 0.54014 37.2822
165 2XVD AS6 0.0000000673 0.66364 37.6307
166 5MJA 7O3 0.00000004876 0.63704 37.6307
167 4IJP 1EH 0.00002969 0.5225 37.6307
168 4L9I 8PR 0.00002053 0.52188 37.6307
169 4I94 ANP 0.000044 0.49354 37.6307
170 5NKB 8ZT 0.0000005181 0.41538 37.6307
171 4P5Z Q7M 0.0000002469 0.6527 38.3275
172 5UIU 8CG 0.000005598 0.57392 38.3275
173 2OFV 242 0.000001714 0.60795 38.6282
174 1BYG STU 0.0000007745 0.58299 38.8489
175 5LI1 ANP 0.0000003503 0.61439 39.0244
176 4G31 0WH 0.0000002224 0.45601 39.0244
177 3SRV S19 0.000001447 0.57408 39.3502
178 4XV1 904 0.00000001078 0.71113 39.3728
179 3LXN MI1 0.000006568 0.49799 39.3728
180 3ORK AGS 0.000001071 0.49159 39.3728
181 5JFS 6K0 0.000003203 0.60111 39.7213
182 2X2M X2M 0.000000008039 0.59264 39.7213
183 2Y6O 1N1 0.00000006868 0.55867 39.7213
184 4F4P 0SB 0.0000002821 0.67578 39.9267
185 4CLI 5P8 0.000005227 0.5949 40.0697
186 5U6C 7YS 0.00002713 0.52671 40.0697
187 3C1X CKK 0.0002719 0.42803 40.0697
188 4M69 ANP 0.000004249 0.56148 40.2827
189 2RIO ADP 0.000001163 0.56074 40.4181
190 4CQE CQE 0.000001844 0.50612 40.6475
191 4U44 3D9 0.000003314 0.56081 40.6627
192 4IDT T28 0.0000038 0.53951 40.7666
193 3PLS ANP 0.000002072 0.56702 41.115
194 5VCV 1N1 0.0000001983 0.52406 41.115
195 1OPK P16 0.000002847 0.44654 41.115
196 5VC5 96M 0.00000009395 0.65433 41.4634
197 4DC2 ADE 0.0000001882 0.52612 41.4634
198 5JKG 6LF 0.0000002524 0.65223 41.8118
199 3RI1 3RH 0.00004589 0.43225 41.8118
200 2H8H H8H 0.00000008912 0.59316 42.1603
201 3VRY B43 0.0000000006924 0.58937 42.1603
202 1K3A ACP 0.0000006953 0.57466 42.1603
203 2PVF ACP 0.00001898 0.50899 42.1603
204 1U59 STU 0.00001249 0.50614 42.1603
205 4Y85 499 0.0005375 0.45761 42.1603
206 1Y57 MPZ 0.000126 0.43322 42.1603
207 4XLI 1N1 0.0000002658 0.58873 42.1642
208 3G5D 1N1 0.000000418 0.66338 42.3077
209 4EWH T77 0.00000001493 0.52738 42.5455
210 3NW7 LGV 0.0000002288 0.66574 42.8571
211 3BU5 ATP 0.000001149 0.58181 42.8571
212 4K33 ACP 0.000003679 0.51568 42.8571
213 5DRB 5FJ 0.00000001361 0.42895 42.8571
214 2HK5 1BM 0.00000007354 0.64281 42.963
215 4TWP AXI 0.000003233 0.6067 43.1734
216 3F7Z 34O 0.000008413 0.54236 43.2056
217 3ZRM ZRM 0.000005036 0.52243 43.2056
218 4NM5 ADP 0.002056 0.47119 43.2056
219 2JLD AG1 0.000005765 0.42254 43.2056
220 5TO8 7FM 0.00001235 0.57067 43.2624
221 5UR1 YY9 0.00000002046 0.71325 43.554
222 4N70 2HX 0.00003385 0.55929 43.554
223 3GQI ACP 0.00002555 0.49241 43.554
224 3CY2 MB9 0.00002483 0.45759 43.554
225 3EKK GS2 0.00000007961 0.44772 43.554
226 5H2U 1N1 0.00000009353 0.63149 43.8202
227 4ASE AV9 0.00000004765 0.66835 43.9024
228 1O9U ADZ 0.000005423 0.57887 43.9024
229 5UKL SIX 0.000006804 0.56589 43.9024
230 5JGA 6KC 0.000000001418 0.52484 43.9024
231 3PVW QRX 0.000005821 0.46249 43.9024
232 4AG8 AXI 0.0000007249 0.43662 43.9024
233 5HX8 66P 0.00004138 0.43423 44.0397
234 5DA3 58V 0.00000008908 0.64474 44.1509
235 4YZN 4K5 0.0000008403 0.59942 44.2509
236 2WQN ADP 0.000001882 0.57362 44.2509
237 2OO8 RAJ 0.00003639 0.46203 44.2509
238 4EUU BX7 0.00001739 0.44257 44.2509
239 4AT3 LTI 0.00005514 0.41324 44.2509
240 5DEY 59T 0.0000008825 0.64434 44.5993
241 5CEO 50D 0.000001656 0.57455 44.5993
242 3ALN ANP 0.0000008557 0.52787 44.5993
243 2R5T ANP 0.000004086 0.49538 44.5993
244 4D2S DYK 0.00000583 0.53346 44.7183
245 1U5R ATP 0.000001956 0.55108 44.9477
246 5LVP ATP 0.00000652 0.53315 44.9477
247 4X7Q 3YR 0.00002059 0.49796 44.9477
248 4YZC STU 0.00000002949 0.69612 45.2962
249 2X4Z X4Z 0.000000035 0.68843 45.2962
250 4JDI ANP 0.0000008658 0.52904 45.2962
251 3QCQ 3Q0 0.00001603 0.60414 45.6446
252 4WB6 ATP 0.000004588 0.5719 45.6446
253 4WNK 453 0.00002436 0.54329 45.6446
254 3HMO STU 0.0000004363 0.57813 45.993
255 2QCS ANP 0.000006968 0.56331 45.993
256 5TA6 79D 0.0000001489 0.49882 45.993
257 3FC2 IBI 0.00657 0.45589 45.993
258 5UOX 8GY 0.0000448 0.5166 46.1255
259 2GU8 796 0.0000008119 0.64865 46.3415
260 5N87 N66 0.0000003191 0.6436 46.3415
261 3V8S 0HD 0.000001744 0.55394 46.3415
262 4I6H 1C8 0.000001076 0.54958 46.3415
263 3IDB ANP 0.00002119 0.46184 46.3415
264 3FHI ANP 0.000009479 0.45163 46.3415
265 2JDR L20 0.000009805 0.59442 46.6899
266 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.000009805 0.59442 46.6899
267 1Q8Y ADE 0.000008405 0.55957 46.6899
268 1Q8Y ADP 0.00001938 0.48091 46.6899
269 4CSV STI 0.000002977 0.57379 46.9091
270 5MY8 RXZ 0.0000004721 0.61624 47.0383
271 3H9R TAK 0.0000005924 0.61547 47.0383
272 2QLU ADE 0.000008391 0.58753 47.0383
273 2F2U M77 0.00002032 0.53323 47.0383
274 3SLS ANP 0.0000003032 0.53278 47.0383
275 5EKO N17 0.00003682 0.52282 47.0383
276 3DLS ADP 0.0001102 0.48608 47.3868
277 4QMN DB8 0.0000001569 0.4546 47.3868
278 3E8N VRA 0.0000001146 0.41794 47.3868
279 3E8N ATP 0.0000001146 0.41794 47.3868
280 3E7O 35F 0.0000001706 0.65091 47.7352
281 2B9H ADP 0.000001977 0.574 47.7352
282 2B9I ADP 0.000001736 0.53993 47.7352
283 2B9J ADP 0.000004916 0.53397 47.7352
284 2B9F ADP 0.000006988 0.51608 47.7352
285 3TTI KBI 0.00000007606 0.51055 47.7352
286 4WHZ 3NL 0.00000005219 0.41542 47.7352
287 2J7T 274 0.00005014 0.41456 47.7352
288 4BHN BH9 0.00001197 0.54071 48.0836
289 3PTG 932 0.00007368 0.47439 48.0836
290 4UAL 3FV 0.0000002768 0.60999 48.4321
291 4UX9 ANP 0.0000002032 0.55188 48.4321
292 5HQ0 LZ9 0.000007533 0.55 48.4321
293 5DH3 5BS 0.00000905 0.49322 48.4321
294 4IZY 1J2 0.000008902 0.49178 48.4321
295 2A19 ANP 0.00001988 0.53367 48.5915
296 5X8I SQZ 0.0000002538 0.61171 48.7805
297 4Y8D 49J 0.00000012 0.58848 48.7805
298 5BYZ 4WE 0.00001194 0.55999 48.7805
299 3GC8 B45 0.0000004214 0.53254 49.1289
300 1ZY5 ANP 0.00004801 0.49158 49.1289
301 1OUK 084 0.00000184 0.66379 49.4774
302 4LOO SB4 0.0000001347 0.58755 49.4774
303 4CRL C1I 0.00001215 0.56312 49.4774
304 1UNH IXM 0.000002974 0.54638 49.4774
305 3O0G 3O0 0.00005826 0.50135 49.4774
306 2ZV2 609 0.00001566 0.53857 49.8258
307 4H3Q ANP 0.0000006091 0.51213 49.8258
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