Receptor
PDB id Resolution Class Description Source Keywords
5L2T 2.37 Å EC: 2.7.11.22 THE X-RAY CO-CRYSTAL STRUCTURE OF HUMAN CDK6 AND RIBOCICLIB. HOMO SAPIENS CYCLIN-DEPENDENT KINASE KINASE INHIBITOR KINASE SELECTIVITTRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: SPECTRUM AND DEGREE OF CDK DRUG INTERACTIONS PREDIC CLINICAL PERFORMANCE. MOL.CANCER THER. V. 15 2273 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6ZZ A:900;
Valid;
none;
submit data
434.537 C23 H30 N8 O CN(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4AUA 2.31 Å EC: 2.7.11.22 LIGANDED X-RAY CRYSTAL STRUCTURE OF CYCLIN DEPENDENT KINASE HOMO SAPIENS TRANSFERASE
Ref.: FRAGMENT-BASED DISCOVERY OF 7-AZABENZIMIDAZOLES AS HIGHLY SELECTIVE AND ORALLY ACTIVE CDK4/6 INHIBITOR ACS MED.CHEM.LETT. V. 3 445 2012
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 5L2T - 6ZZ C23 H30 N8 O CN(C)C(=O)....
2 5L2S - 6ZV C27 H32 F2 N8 CCN1CCN(CC....
3 4AUA ic50 = 7.2 uM 4AU C12 H9 N3 O c1ccc2c(c1....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 5L2T - 6ZZ C23 H30 N8 O CN(C)C(=O)....
2 5L2S - 6ZV C27 H32 F2 N8 CCN1CCN(CC....
3 4AUA ic50 = 7.2 uM 4AU C12 H9 N3 O c1ccc2c(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: 6ZZ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 6ZZ 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AUA; Ligand: 4AU; Similar sites found: 295
This union binding pocket(no: 1) in the query (biounit: 4aua.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4CC6 L5Y 0.001378 0.45444 1.30293
2 2GEK GDP 0.004037 0.4222 1.30293
3 3ALT MLB 0.03286 0.40456 1.91083
4 4U98 ACP 0.003138 0.41867 1.9544
5 1WD4 AHR 0.009541 0.41332 1.9544
6 1EHI ADP 0.002939 0.40742 1.9544
7 5JBE MAL 0.02529 0.40012 1.9544
8 3DGY 2GP 0.01762 0.4044 2.06186
9 3VPB ADP 0.0004354 0.41421 2.12766
10 3VPC ADP 0.002195 0.40417 2.12766
11 4ZS4 ATP 0.0004029 0.44379 2.28013
12 5DZT AMP 0.0002226 0.42722 2.28013
13 4CZ1 VNJ 0.01529 0.41075 2.39234
14 3KA2 2NC 0.02869 0.4105 2.46305
15 1LVG ADP 0.005982 0.42822 2.52525
16 3PDT ADP 0.0007946 0.44992 2.54545
17 4DFU QUE 0.0004105 0.48667 2.60586
18 3AKK ADP 0.0001055 0.46583 2.60586
19 3UDZ ADP 0.0003886 0.4636 2.60586
20 3PN1 IVH 0.0002243 0.43577 2.60586
21 3ETH ATP 0.005288 0.41641 2.60586
22 2IO8 ADP 0.0004662 0.41619 2.60586
23 5GZ9 ANP 0.000001296 0.58292 2.62295
24 5IGI GMP 0.006641 0.42994 2.65781
25 5IGI ZIT 0.006999 0.42994 2.65781
26 4PU5 ANP 0.0001818 0.43345 2.9316
27 3HQP OXL 0.02405 0.40375 2.9316
28 3ORQ ADP 0.002864 0.40184 2.9316
29 4WAS NAP 0.006924 0.43016 3.02198
30 4WAS COO 0.009663 0.42317 3.02198
31 4OCJ NDG 0.0008889 0.47311 3.25733
32 5I35 ANP 0.0002803 0.46515 3.25733
33 5TDF ADP 0.003758 0.42131 3.25733
34 2IF8 ADP 0.0007946 0.41768 3.25733
35 5FI4 5XV 0.006496 0.41571 3.25733
36 5C1P DAL DAL 0.004157 0.42624 3.26797
37 5C1P ADP 0.001445 0.42581 3.26797
38 5C4L 4XR 0.0006351 0.47199 3.42679
39 4RDL FUC GAL NDG FUC 0.007956 0.42477 3.58306
40 4OCV ANP 0.001234 0.42437 3.58306
41 1S68 AMP 0.002028 0.4018 3.61446
42 1W2D ADP 0.0032 0.43157 3.77358
43 5FS0 5JC 0.01148 0.40937 3.79147
44 3TY5 ADP 0.002109 0.42136 3.90879
45 2YRX AMP 0.01736 0.40655 3.90879
46 4UWH JXM 0.008075 0.40421 3.90879
47 4GLW 0XT 0.0008678 0.42049 3.93443
48 2PYW ADP 0.0002236 0.47664 4.23453
49 3TII ANP 0.0004512 0.47209 4.23453
50 5MW8 ATP 0.000607 0.46108 4.23453
51 3OCP CMP 0.009848 0.40826 4.31655
52 4LH7 1X8 0.0003826 0.49209 4.56026
53 5TT6 ATP 0.001122 0.41089 4.56026
54 4OUC 5ID 0.0000009893 0.58157 4.88599
55 3I0O ADP 0.00109 0.45385 4.88599
56 2PUL ACP 0.0006306 0.44955 4.88599
57 3RE4 TO1 0.0001465 0.46108 5.03876
58 1ZP9 ATP 0.0009743 0.4459 5.03876
59 1ZTH ADP 0.0004231 0.44445 5.03876
60 4NJS G08 0.02103 0.40138 5.05051
61 4FE2 ADP 0.01115 0.40164 5.09804
62 2CFM AMP 0.0002579 0.48366 5.21173
63 5TT5 NAD 0.0028 0.43417 5.21173
64 5LXT ACP 0.001018 0.40954 5.21173
65 1P9P SAH 0.009554 0.40297 5.36398
66 1VRP IOM 0.0007691 0.47371 5.53746
67 3B6R CRN 0.0002822 0.46447 5.53746
68 2QK4 ATP 0.0007983 0.42067 5.53746
69 1T36 ADP 0.0163 0.40159 5.86319
70 4XYM A12 0.005539 0.4118 6.08696
71 1I7L ATP 0.0009196 0.45469 6.14887
72 5IQD GNP 0.002878 0.44739 6.22951
73 5IQD RIO 0.003042 0.44739 6.22951
74 2JCB ADP 0.0112 0.40154 6.5
75 4PZ6 GMP 0.0006386 0.40227 6.51466
76 2VPQ ANP 0.002888 0.43016 6.87361
77 3X01 AMP 0.0009742 0.46954 7.16612
78 5W2I ADP 0.00168 0.44269 7.16612
79 5W2I I3P 0.00168 0.44269 7.16612
80 3VSV XYS 0.009788 0.41529 7.16612
81 3UYW TAU 0.0303 0.40465 7.47664
82 3WVR AMP 0.000485 0.45964 7.49186
83 4AZW ATP 0.000967 0.44793 7.49186
84 1CKM GTP 0.01238 0.40777 7.49186
85 4AZT LY2 0.01052 0.40689 7.49186
86 3VOT ADP 0.0001551 0.49418 7.81759
87 5COU ATP 0.001981 0.42753 7.81759
88 1TQP ATP 0.0005365 0.40839 7.81759
89 1IA9 ANP 0.0001935 0.45587 7.85714
90 5N53 8NB 0.005991 0.43103 8.20513
91 2BKK ADP 0.0002863 0.47559 8.33333
92 2YW2 ATP 0.002822 0.40246 8.46906
93 4IX4 ADP 0.0000008407 0.58604 8.79479
94 4R78 AMP 0.00003103 0.53493 8.79479
95 1PK8 ATP 0.0005191 0.40978 8.79479
96 2CSN CKI 0.01319 0.4312 9.09091
97 4O1P ANP 0.000002176 0.56166 9.12052
98 5VZ0 ADP 0.0009423 0.44183 9.12052
99 4MCC 21X 0.01538 0.40139 9.34959
100 2WBV SIA 0.01623 0.40442 9.52381
101 1F0X FAD 0.01908 0.41083 9.63222
102 4I94 ANP 0.000005763 0.53984 9.66667
103 4XH0 ADP 0.000008443 0.57517 9.77199
104 1S9D AFB 0.007169 0.41486 9.85222
105 5AIP 4HP 0.01166 0.40691 10.274
106 2IDO TMP 0.01959 0.40408 10.8434
107 4I4S LAT 0.02146 0.40013 10.9589
108 3SJK LYS PRO VAL LEU ARG THR ALA 0.004229 0.44285 11.0526
109 4G17 0VN 0.00006078 0.48966 11.4007
110 1TZD ADP 0.0008546 0.46865 11.6364
111 4LRJ ANP 0.001045 0.43984 11.8343
112 3DNT ATP 0.0006963 0.40844 13.355
113 3TPV ADE 0.003795 0.4028 13.355
114 4GYI ADP 0.002484 0.432 13.6808
115 4Q5H ANP 0.0003593 0.45231 13.7931
116 4WOV 3SM 0.00006003 0.50709 14.0065
117 5C03 AGS 0.00008638 0.47893 14.0065
118 5CKW ANP 0.0002418 0.45038 14.658
119 5UIU 8CG 0.000004742 0.57024 15.6352
120 2QX0 PH2 0.00485 0.43641 16.3522
121 3HAV ATP 0.004379 0.43719 16.388
122 5TA6 79D 0.000002395 0.47636 17.9153
123 4L9I 8PR 0.0001018 0.48463 18.8492
124 4WW7 AMP 0.0002543 0.47627 19.1571
125 3VHE 42Q 0.000006558 0.44771 19.2182
126 2Y8L ADP 0.04748 0.40082 19.5402
127 1PVC ILE SER GLU VAL 0.0195 0.41014 20.5882
128 4OAV ACP 0.00000059 0.58366 21.4984
129 3Q60 ATP 0.0003117 0.4631 22.1498
130 3TDV GDP 0.0001254 0.47261 22.8013
131 5VC5 96M 0.0000005674 0.60909 23.8754
132 5M06 ADP 0.0002062 0.47647 24.2754
133 5W4W 9WG 0.00005255 0.52296 24.43
134 4KBA 1QM 0.0001186 0.4259 24.43
135 5USZ SKE 0.00001016 0.45949 24.5675
136 4CYI ATP 0.00000921 0.53913 25.4072
137 5DMZ ADP 0.00002122 0.50542 26.0586
138 5K2M ADP 0.006963 0.41432 26.4151
139 5KO1 6UY 0.0001091 0.48329 27.5618
140 4BKJ STI 0.0001238 0.4966 28.013
141 4EUU BX7 0.0000000123 0.55641 28.6645
142 2QLU ADE 0.000001571 0.61711 29.316
143 5T8O 76Z 0.000004022 0.51798 29.6417
144 4N70 2HX 0.0000007709 0.63413 29.9674
145 1JPA ANP 0.000006162 0.53977 29.9674
146 3CY2 MB9 0.0000004302 0.53746 29.9674
147 4IDT T28 0.0000002957 0.59694 30.2932
148 4X7Q 3YR 0.0000001512 0.59678 30.2932
149 4WNK 453 0.00000663 0.56341 30.2932
150 1VJY 460 0.0000004995 0.62021 30.363
151 2H8H H8H 0.000002 0.54937 30.6189
152 5VCV 1N1 0.0000009743 0.51541 30.6189
153 3LXK MI1 0.00000007272 0.65059 30.9446
154 1Y57 MPZ 0.00002857 0.46773 30.9446
155 4U0I 0LI 0.00003414 0.42133 31.2704
156 5HES 032 0.000001117 0.58323 31.5961
157 2OO8 RAJ 0.0004632 0.42479 31.5961
158 4BTK DTQ 0.0000192 0.51951 31.9218
159 4NFN 2KC 0.00001675 0.51933 31.9218
160 5U6C 7YS 0.000005816 0.5067 31.9218
161 3PP0 03Q 0.000004425 0.47454 31.9218
162 1OPK P16 0.00000181 0.45569 31.9218
163 3KMW ATP 0.0002473 0.46755 32.1033
164 1K3A ACP 0.00002234 0.52701 32.107
165 4U44 3D9 0.0000005573 0.58802 32.2476
166 3NW7 LGV 0.00001774 0.56445 32.2476
167 5HCY 60D 0.0000315 0.54971 32.2476
168 5EOB 5QQ 0.00005541 0.54786 32.2476
169 4E1Z 0MX 0.0000003363 0.5387 32.3024
170 3KRL KRL 0.0000002236 0.5499 32.5733
171 5JKG 6LF 0.0000007424 0.62122 32.899
172 4Y93 746 0.000007967 0.46941 32.899
173 4FF8 14S 0.0002867 0.44522 32.899
174 3C1X CKK 0.0001911 0.43898 32.899
175 1BYG STU 0.0000004807 0.59577 33.0935
176 1U59 STU 0.00000005946 0.61376 33.101
177 3G5D 1N1 0.00001057 0.58489 33.2168
178 3PLS ANP 0.000006406 0.5378 33.2215
179 2PZI AXX 0.000007399 0.5493 33.2248
180 4Y0X ADP 0.00001147 0.51866 33.2248
181 4CLI 5P8 0.00001484 0.56567 33.3333
182 3V8S 0HD 0.0000003411 0.5942 33.5505
183 4BHN BH9 0.00000005046 0.59027 33.5505
184 3LXN MI1 0.00000007094 0.58502 33.5505
185 4OH4 ANP 0.00000115 0.56006 33.5505
186 5LPZ ADP 0.000006181 0.52876 33.5505
187 4ASE AV9 0.000003886 0.46796 33.5505
188 4AG8 AXI 0.0000005886 0.44571 33.5505
189 4E93 GUI 0.00001054 0.43964 33.5505
190 5HVJ ANP 0.0000002697 0.65538 33.8762
191 4GJ3 0XP 0.0000002871 0.48823 34.106
192 4YZN 4K5 0.00000005402 0.56742 34.1463
193 2HY0 306 0.00000008496 0.63936 34.202
194 1U5R ATP 0.000002208 0.54742 34.202
195 4DC2 ADE 0.0000001904 0.51611 34.202
196 5LI1 ANP 0.000000102 0.63039 34.5277
197 2R5T ANP 0.000001119 0.52821 34.5277
198 4WB7 ATP 0.0000005969 0.4506 34.5277
199 2OFV 242 0.000002523 0.44001 34.657
200 5MJA 7O3 0.00002493 0.50551 34.7541
201 5LPB ADP 0.000008161 0.51432 34.7973
202 2GU8 796 0.0000009933 0.63632 34.8534
203 2QCS ANP 0.0000002944 0.61997 34.8534
204 3FHI ANP 0.0000003977 0.61393 34.8534
205 4WB6 ATP 0.0000004221 0.61273 34.8534
206 2X2M X2M 0.0000006054 0.59529 34.8534
207 3IDB ANP 0.0000001258 0.55243 34.8534
208 4I6H 1C8 0.00002466 0.50099 34.8534
209 4P5Z Q7M 0.000006187 0.41605 35.1792
210 5NKB 8ZT 0.000005319 0.4101 35.2941
211 3SXS PP2 0.00000197 0.52854 35.4478
212 3UIM ANP 0.0000008775 0.56409 35.5049
213 4K33 ACP 0.000005062 0.54815 35.5049
214 5UKL SIX 0.0001284 0.49958 35.5049
215 3PVW QRX 0.00001672 0.45467 35.5049
216 4YMJ 4EJ 0.0000001576 0.66438 35.5263
217 2A19 ANP 0.000002075 0.58335 35.5634
218 2XVD AS6 0.000007064 0.45798 35.7616
219 3KRR DQX 0.00000223 0.62635 35.9322
220 5UR1 YY9 0.0000008899 0.62385 36.1564
221 3RI1 3RH 0.00000131 0.58996 36.1564
222 5JFS 6K0 0.000007395 0.5762 36.1564
223 2PVF ACP 0.000001331 0.56801 36.1564
224 4FL3 ANP 0.0000085 0.49702 36.1564
225 3VRY B43 0.00002937 0.45516 36.1564
226 4TWP AXI 0.000001699 0.40587 36.1624
227 5TO8 7FM 0.000002015 0.60197 36.1702
228 3AQV TAK 0.000001587 0.56777 36.2319
229 3DLS ADP 0.000001526 0.5583 36.4821
230 3GQI ACP 0.000004994 0.53206 36.4821
231 4XV1 904 0.00001214 0.55642 36.6438
232 4XLI 1N1 0.000005377 0.54117 36.9403
233 4M69 ANP 0.00000896 0.50192 37.1025
234 5FBN 5WF 0.000009005 0.56428 37.6384
235 5DA3 58V 0.000003516 0.57245 37.7358
236 4Y85 499 0.000004186 0.54598 37.785
237 4AT3 LTI 0.000002884 0.45893 37.7926
238 2Y6O 1N1 0.000002635 0.56631 37.8007
239 5CEO 50D 0.00003043 0.5106 38
240 5UOX 8GY 0.00000005563 0.5781 38.0074
241 4Y8D 49J 0.000001103 0.55951 38.1107
242 4CQE CQE 0.00002504 0.47736 38.4892
243 1ZY5 ANP 0.000009058 0.53114 38.9439
244 2WQN ADP 0.00002828 0.52227 39.0879
245 3SRV S19 0.0000009946 0.57362 40.0722
246 4EWH T77 0.0000008413 0.49137 40.3636
247 4F4P 0SB 0.000105 0.53781 40.6593
248 3KN5 ANP 0.000005331 0.52762 40.7166
249 4CSV STI 0.00001907 0.46898 40.7273
250 3BU5 ATP 0.000003116 0.55471 40.8497
251 4A4X JUP 0.000009151 0.55087 41.2186
252 2HK5 1BM 0.00002946 0.51635 41.4815
253 5JGA 6KC 0.000001161 0.46198 41.6938
254 3ORK AGS 0.00002791 0.4499 41.6938
255 3EKK GS2 0.000003538 0.42962 41.6938
256 4YZC STU 0.000000005235 0.72267 42.0195
257 3H9R TAK 0.00000703 0.56643 42.0195
258 3ALN ANP 0.00003582 0.51252 42.0195
259 5H2U 1N1 0.00007545 0.48258 42.0195
260 4BFM ANP 0.00000096 0.53968 42.671
261 3GNI ATP 0.00001634 0.49098 42.671
262 5IH9 6BF 0.00001078 0.56219 42.9967
263 2WEL K88 0.00000031 0.52945 42.9967
264 5LVP ATP 0.00000177 0.54402 43.3225
265 3HMO STU 0.00000005955 0.62775 43.6482
266 3HZT J60 0.00000007165 0.65293 43.9739
267 4JDI ANP 0.000008472 0.54077 43.9739
268 5N87 N66 0.0000001457 0.46401 43.9739
269 5HX8 66P 0.00000003508 0.54479 44.0397
270 4G31 0WH 0.000005267 0.43228 44.4816
271 2J7T 274 0.009465 0.44262 44.702
272 2F57 23D 0.000001337 0.57564 44.9511
273 3SLS ANP 0.000002282 0.51726 45.3947
274 4F9C 0SX 0.000001311 0.56831 45.6026
275 2X4Z X4Z 0.000006235 0.42315 45.6081
276 2RIO ADP 0.000003365 0.55018 46.2541
277 3IGO ANP 0.0000165 0.48404 46.9055
278 3SXF BK5 0.000009193 0.41821 46.9055
279 5A6N U7E 0.000009248 0.53642 47.3498
280 4IJP 1EH 0.000001025 0.58215 47.8827
281 4D2S DYK 0.00000002191 0.62239 47.8873
282 4C2V YJA 0.000001498 0.46626 48.0702
283 5DEY 59T 0.000008167 0.41062 48.1481
284 5DH3 5BS 0.000000287 0.55923 48.2085
285 2ZV2 609 0.0000002291 0.62891 48.3221
286 3F7Z 34O 0.0000000007779 0.71527 48.5342
287 3ZRM ZRM 0.00000001931 0.65311 48.5342
288 2JLD AG1 0.000000001487 0.53028 48.5342
289 4NM5 ADP 0.0000006113 0.52811 48.5342
290 5L8L ADP 0.000003075 0.57522 48.7719
291 5G1X ADP 0.000007227 0.53549 48.7719
292 5AWM ANP 0.000001762 0.58673 48.8599
293 4C2W ANP 0.0000009521 0.54607 49.1039
294 5LXM ADP 0.000001201 0.57 49.1166
295 4UX9 ANP 0.0000007416 0.54516 49.8371
Feedback