Receptor
PDB id Resolution Class Description Source Keywords
1iep 2.1 Å EC: 2.7.10.2 CRYSTAL STRUCTURE OF THE C-ABL KINASE DOMAIN IN COMPLEX WITH STI-571. MUS MUSCULUS KINASE KINASE INHIBITOR STI-571 ACTIVATION LOOP TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF THE KINASE DOMAIN OF C-ABL IN COMPLEX WITH THE SMALL MOLECULE INHIBITORS PD173955 AND IMATINIB (STI-571) CANCER RES. V. 62 4236 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:1;
A:2;
A:4;
A:5;
B:3;
B:6;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
STI A:201;
B:202;
Valid;
Valid;
none;
none;
ic50 = 100 nM
493.603 C29 H31 N7 O Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3KF4 1.9 Å EC: 2.7.10.2 STRUCTURAL ANALYSIS OF DFG-IN AND DFG-OUT DUAL SRC-ABL INHIB SHARING A COMMON VINYL PURINE TEMPLATE MUS MUSCULUS ABL CML DRUG RESISTANCE INHIBITOR ATP-BINDING KINASE NUCLEOTIDE-BINDING ONCOGENE TYROSINE-PROTEIN KINASE TRAN
Ref.: STRUCTURAL ANALYSIS OF DFG-IN AND DFG-OUT DUAL SRC-INHIBITORS SHARING A COMMON VINYL PURINE TEMPLATE. CHEM.BIOL.DRUG DES. V. 75 18 2010
Members (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 45 families.
1 3IK3 ic50 = 2 nM 0LI C29 H27 F3 N6 O Cc1ccc(cc1....
2 3QRJ ic50 = 4 nM 919 C30 H28 F N7 O3 CC(C)(C)c1....
3 3UE4 - DB8 C26 H29 Cl2 N5 O3 CN1CCN(CC1....
4 3OY3 ic50 = 35.8 nM XY3 C29 H31 F3 N6 O3 Cc1ccc(cc1....
5 2E2B ic50 = 11 nM 406 C30 H31 F3 N8 O Cc1ccc(cc1....
6 2V7A Kd = 0.005 uM 627 C26 H30 N6 O3 CN1CCN(CC1....
7 2G2H Ki ~ 1 uM P16 C21 H16 Cl2 N4 O2 CN1c2c(cnc....
8 3QRI ic50 = 0.8 nM 919 C30 H28 F N7 O3 CC(C)(C)c1....
9 1FPU Ki = 37 nM PRC C22 H18 N6 O Cc1ccc(cc1....
10 3PYY - 3YY C18 H13 F N4 O2 c1ccc(cc1)....
11 1OPJ - MYR C14 H28 O2 CCCCCCCCCC....
12 3CS9 ic50 < 33 uM NIL C28 H22 F3 N7 O Cc1ccc(cc1....
13 3MSS - STI C29 H31 N7 O Cc1ccc(cc1....
14 3OXZ ic50 = 8.6 nM 0LI C29 H27 F3 N6 O Cc1ccc(cc1....
15 3KFA ic50 = 25 nM B91 C29 H25 F3 N8 O Cc1ccc(cc1....
16 3MS9 - MS9 C8 H8 Cl N O2 COC(=O)c1c....
17 2GQG - 1N1 C22 H26 Cl N7 O2 S Cc1cccc(c1....
18 2QOH - P3Y C22 H20 N4 O2 CN(C)C(=O)....
19 2HYY ic50 = 170 nM STI C29 H31 N7 O Cc1ccc(cc1....
20 2HZI ic50 = 70 nM JIN C21 H15 Cl2 F N4 O Cc1cc(ccc1....
21 3KF4 ic50 < 0.5 nM B90 C23 H22 N7 O P Cc1ccc2c(c....
22 3K5V - STI C29 H31 N7 O Cc1ccc(cc1....
23 2HZ0 ic50 = 330 nM GIN C23 H22 F3 N3 O2 CCCc1ccc(c....
24 1IEP ic50 = 100 nM STI C29 H31 N7 O Cc1ccc(cc1....
25 2F4J - VX6 C23 H28 N8 O S Cc1cc([nH]....
26 3QRK ic50 = 57 nM 9DP C24 H25 Cl2 N5 O3 CC(C)(C)c1....
27 2HIW ic50 = 8 nM 7MP C22 H18 F3 N6 O2 Cc1ccc(cc1....
28 2Z60 - P3Y C22 H20 N4 O2 CN(C)C(=O)....
70% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 32 families.
1 3IK3 ic50 = 2 nM 0LI C29 H27 F3 N6 O Cc1ccc(cc1....
2 3QRJ ic50 = 4 nM 919 C30 H28 F N7 O3 CC(C)(C)c1....
3 3UE4 - DB8 C26 H29 Cl2 N5 O3 CN1CCN(CC1....
4 3OY3 ic50 = 35.8 nM XY3 C29 H31 F3 N6 O3 Cc1ccc(cc1....
5 2E2B ic50 = 11 nM 406 C30 H31 F3 N8 O Cc1ccc(cc1....
6 2V7A Kd = 0.005 uM 627 C26 H30 N6 O3 CN1CCN(CC1....
7 2G2H Ki ~ 1 uM P16 C21 H16 Cl2 N4 O2 CN1c2c(cnc....
8 3QRI ic50 = 0.8 nM 919 C30 H28 F N7 O3 CC(C)(C)c1....
9 1FPU Ki = 37 nM PRC C22 H18 N6 O Cc1ccc(cc1....
10 3PYY - 3YY C18 H13 F N4 O2 c1ccc(cc1)....
11 1OPJ - MYR C14 H28 O2 CCCCCCCCCC....
12 3CS9 ic50 < 33 uM NIL C28 H22 F3 N7 O Cc1ccc(cc1....
13 3MSS - STI C29 H31 N7 O Cc1ccc(cc1....
14 3OXZ ic50 = 8.6 nM 0LI C29 H27 F3 N6 O Cc1ccc(cc1....
15 3KFA ic50 = 25 nM B91 C29 H25 F3 N8 O Cc1ccc(cc1....
16 3MS9 - MS9 C8 H8 Cl N O2 COC(=O)c1c....
17 2GQG - 1N1 C22 H26 Cl N7 O2 S Cc1cccc(c1....
18 2QOH - P3Y C22 H20 N4 O2 CN(C)C(=O)....
19 2HYY ic50 = 170 nM STI C29 H31 N7 O Cc1ccc(cc1....
20 2HZI ic50 = 70 nM JIN C21 H15 Cl2 F N4 O Cc1cc(ccc1....
21 3KF4 ic50 < 0.5 nM B90 C23 H22 N7 O P Cc1ccc2c(c....
22 3K5V - STI C29 H31 N7 O Cc1ccc(cc1....
23 2HZ0 ic50 = 330 nM GIN C23 H22 F3 N3 O2 CCCc1ccc(c....
24 1IEP ic50 = 100 nM STI C29 H31 N7 O Cc1ccc(cc1....
25 2F4J - VX6 C23 H28 N8 O S Cc1cc([nH]....
26 3QRK ic50 = 57 nM 9DP C24 H25 Cl2 N5 O3 CC(C)(C)c1....
27 2HIW ic50 = 8 nM 7MP C22 H18 F3 N6 O2 Cc1ccc(cc1....
28 2Z60 - P3Y C22 H20 N4 O2 CN(C)C(=O)....
50% Homology Family (417)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 1YWN ic50 ~ 0.003 uM LIF C27 H19 F4 N5 O3 COc1ccc(cc....
2 2OH4 ic50 = 3.5 nM GIG C23 H17 F4 N5 O4 COC(=O)Nc1....
3 4AG8 Ki = 1.1 nM AXI C22 H18 N4 O S CNC(=O)c1c....
4 3CJF ic50 = 6.3 nM SAV C21 H22 N6 O3 Cc1c2ccc(c....
5 3U6J - 03X C29 H25 F N4 O5 CC1=C(C(=O....
6 3CPC - C52 C21 H15 F3 N4 O CC1=C(C(=O....
7 3EWH ic50 = 69 nM K11 C28 H20 F3 N7 O CNc1nccc(n....
8 3CJG - KIM C22 H24 N6 O3 Cc1c2ccc(c....
9 3VO3 ic50 = 1.4 nM 0KF C22 H21 N7 O3 Cc1cc(n(n1....
10 3VNT ic50 = 2.2 nM 0JA C27 H19 Cl F N5 O3 S c1cc(c(c(c....
11 3C7Q ic50 = 21 nM XIN C31 H33 N5 O4 CN1CCN(CC1....
12 1Y6B ic50 = 38 nM AAX C25 H24 N4 O4 S COc1ccc(cc....
13 3VHE ic50 = 6.2 nM 42Q C21 H15 F4 N5 O2 Cn1ccc2c1c....
14 1Y6A ic50 = 0.022 uM AAZ C23 H21 N3 O4 S CCS(=O)(=O....
15 3IK3 ic50 = 2 nM 0LI C29 H27 F3 N6 O Cc1ccc(cc1....
16 3QRJ ic50 = 4 nM 919 C30 H28 F N7 O3 CC(C)(C)c1....
17 3UE4 - DB8 C26 H29 Cl2 N5 O3 CN1CCN(CC1....
18 3OY3 ic50 = 35.8 nM XY3 C29 H31 F3 N6 O3 Cc1ccc(cc1....
19 2E2B ic50 = 11 nM 406 C30 H31 F3 N8 O Cc1ccc(cc1....
20 2V7A Kd = 0.005 uM 627 C26 H30 N6 O3 CN1CCN(CC1....
21 2G2H Ki ~ 1 uM P16 C21 H16 Cl2 N4 O2 CN1c2c(cnc....
22 3QRI ic50 = 0.8 nM 919 C30 H28 F N7 O3 CC(C)(C)c1....
23 1FPU Ki = 37 nM PRC C22 H18 N6 O Cc1ccc(cc1....
24 3PYY - 3YY C18 H13 F N4 O2 c1ccc(cc1)....
25 1OPJ - MYR C14 H28 O2 CCCCCCCCCC....
26 3CS9 ic50 < 33 uM NIL C28 H22 F3 N7 O Cc1ccc(cc1....
27 3MSS - STI C29 H31 N7 O Cc1ccc(cc1....
28 3OXZ ic50 = 8.6 nM 0LI C29 H27 F3 N6 O Cc1ccc(cc1....
29 3KFA ic50 = 25 nM B91 C29 H25 F3 N8 O Cc1ccc(cc1....
30 3MS9 - MS9 C8 H8 Cl N O2 COC(=O)c1c....
31 2GQG - 1N1 C22 H26 Cl N7 O2 S Cc1cccc(c1....
32 2QOH - P3Y C22 H20 N4 O2 CN(C)C(=O)....
33 2HYY ic50 = 170 nM STI C29 H31 N7 O Cc1ccc(cc1....
34 2HZI ic50 = 70 nM JIN C21 H15 Cl2 F N4 O Cc1cc(ccc1....
35 3KF4 ic50 < 0.5 nM B90 C23 H22 N7 O P Cc1ccc2c(c....
36 3K5V - STI C29 H31 N7 O Cc1ccc(cc1....
37 2HZ0 ic50 = 330 nM GIN C23 H22 F3 N3 O2 CCCc1ccc(c....
38 1IEP ic50 = 100 nM STI C29 H31 N7 O Cc1ccc(cc1....
39 2F4J - VX6 C23 H28 N8 O S Cc1cc([nH]....
40 3QRK ic50 = 57 nM 9DP C24 H25 Cl2 N5 O3 CC(C)(C)c1....
41 2HIW ic50 = 8 nM 7MP C22 H18 F3 N6 O2 Cc1ccc(cc1....
42 2Z60 - P3Y C22 H20 N4 O2 CN(C)C(=O)....
43 3BZ3 ic50 = 1.5 nM YAM C21 H20 F3 N7 O3 S CN(c1c(ccc....
44 4GU9 Kd = 43 uM 4GU C11 H8 F N5 c1ccc(c(c1....
45 1MP8 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
46 4EBV ic50 = 0.99 uM 0O7 C18 H17 N3 O2 S CCc1ccc(cc....
47 2JKO ic50 = 7.7 nM BIJ C25 H28 Cl N7 O2 CN1CCN(CC1....
48 4I4E ic50 = 0.5 uM 1BQ C24 H26 N4 O4 S CN1c2ccc(c....
49 2JKK ic50 = 6.24 nM BI9 C23 H25 Cl N6 O3 CNC(=O)c1c....
50 2J0L - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
51 4I4F ic50 = 0.64 uM 1BR C22 H26 N4 O2 S CC(C)(C)c1....
52 4K9Y Kd = 0.111 uM K9Y C26 H27 N9 O Cc1ccc(cc1....
53 4Q9S ic50 = 156 uM 30G C10 H9 N3 O2 c1ccc2c(c1....
54 4BRX ic50 = 0.32 uM KGW C22 H25 N7 O3 CNC(=O)c1c....
55 4GU6 Kd = 44 nM 10N C22 H20 N6 O2 S CN(c1c(ccc....
56 4KAO Kd = 0.77 uM KAO C26 H27 N5 O Cc1ccc(cc1....
57 2JKM ic50 = 17.76 nM BII C25 H32 Cl N7 O3 S CC(C)NS(=O....
58 4C7T ic50 = 0.14 uM 5RI C20 H22 N6 O4 CNC(=O)c1c....
59 4CKR ic50 = 105 nM DI1 C30 H31 F3 N4 O3 CCN1CCN(CC....
60 3FQH ic50 = 0.57 uM 057 C21 H22 N4 O2 CC(C)(CO)N....
61 3FQS ic50 = 0.041 uM 585 C22 H23 F N6 O5 CC1(C(=O)N....
62 3TUC ic50 = 100 nM FPW C29 H24 N4 O5 COc1cc2c(c....
63 4DFL ic50 = 2.4 uM 0K0 C18 H24 N6 O3 S CS(=O)(=O)....
64 1XBC ic50 = 0.012 uM STU C28 H26 N4 O3 CC12C(C(CC....
65 4PUZ ic50 = 7.7 nM CG9 C23 H21 N7 O c1cc(ccc1N....
66 4I0R ic50 = 14 nM 1B4 C19 H22 N4 O4 CC(C)NC(=O....
67 3TUB ic50 = 320 nM FPU C26 H24 N4 O4 COc1cc2c(c....
68 1XBB Ki = 5 uM STI C29 H31 N7 O Cc1ccc(cc1....
69 4F4P ic50 = 0.6 nM 0SB C21 H20 F3 N5 c1cc(cc(c1....
70 4PV0 Kd = 4 nM CG4 C28 H23 N5 O5 COc1ccc(cc....
71 4FYO ic50 = 47 nM 0VF C25 H24 N6 O5 S COc1ccc(cc....
72 3FQE Ki = 0.02 uM P5C C18 H24 N6 O Cc1cccc(c1....
73 4FYN - 0VE C22 H23 N5 O2 CCN(CCO)c1....
74 4I0T ic50 = 26 nM 1B6 C18 H22 N6 O CC(C)(C)NC....
75 3VF8 ic50 = 150 nM 0JE C17 H21 F N6 O2 CCN(CC)C(=....
76 4FL1 Kd = 520 uM ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
77 4PX6 ic50 = 4 nM 2X6 C21 H23 N7 O c1cc2cc[nH....
78 3TUD ic50 = 2.1 nM FPX C29 H22 F3 N5 O2 Cc1ccc(cc1....
79 4FZ6 ic50 = 127 nM 0VG C22 H22 N6 CC1CCCN1c2....
80 4DFN ic50 = 0.04 uM 0K1 C25 H28 N6 O2 Cn1cc(cn1)....
81 4I0S ic50 = 36 nM 1B5 C18 H17 Cl N6 O CC(C)NC(=O....
82 3VF9 ic50 = 358.2 nM 477 C19 H19 F2 N3 O S CCC(CC)(c1....
83 2C0I - L1G C33 H39 N9 O2 Cn1c2ccccc....
84 3VRZ - VRZ C25 H26 N6 O c1ccc(cc1)....
85 3VS1 - VSA C24 H24 N6 O c1ccc(cc1)....
86 3VS6 - VSH C20 H26 N6 O3 CC(C)n1c2c....
87 1QCF - PP1 C16 H19 N5 Cc1ccc(cc1....
88 3VRY ic50 = 7.7 nM B43 C23 H22 N4 O c1ccc(cc1)....
89 3VS3 - VSE C29 H34 N6 O CN1CCN(CC1....
90 3B2T - M33 C11 H17 N5 O9 P2 CP(=O)(O)O....
91 1OEC - AA2 C25 H30 Cl N5 O CC(C)(c1cc....
92 4J96 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
93 2PWL - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
94 2PZP - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
95 4J98 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
96 2PVY - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
97 3CLY - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
98 3RI1 ic50 = 1.23 uM 3RH C18 H15 N3 c1ccc(cc1)....
99 2PY3 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
100 2PZ5 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
101 4FOC ic50 = 0.003 uM 0UU C28 H34 N4 O3 COC(=O)C1C....
102 3EYG ic50 = 1.6 nM MI1 C16 H20 N6 O CC1CCN(CC1....
103 4ANQ ic50 = 605 nM VGH C21 H22 Cl2 F N5 O CC(c1c(ccc....
104 4BB4 - 32W C23 H21 N5 O2 COCCNC(=O)....
105 2VWW ic50 = 0.24 uM 7X2 C20 H19 Cl N4 O5 COc1cc(cc(....
106 2XVD ic50 = 0.002 uM AS6 C26 H33 N5 O4 S Cc1ccc(cc1....
107 2VX1 ic50 = 0.22 uM 7X8 C18 H14 Cl N5 O3 c1cc(cc(c1....
108 2VWZ ic50 = 0.794 uM 7X6 C18 H16 Cl N5 O4 S CS(=O)(=O)....
109 2YN8 - STU C28 H26 N4 O3 CC12C(C(CC....
110 2VWV ic50 = 16 uM 7X3 C19 H20 Cl N5 O4 COc1ccc(cc....
111 2VX0 ic50 = 0.58 uM 7X7 C21 H20 Cl N5 O3 c1cc(cc(c1....
112 2VWY ic50 = 0.09 uM 7X5 C18 H15 Cl N4 O4 S CS(=O)(=O)....
113 4AW5 ic50 = 765 nM 30K C30 H31 N5 O2 CCN1CCC(CC....
114 2X9F ic50 = 0.061 uM X9F C18 H16 N6 O2 S CS(=O)(=O)....
115 2VWU ic50 = 0.35 uM 7X1 C24 H27 Cl N4 O4 COc1cc2c(c....
116 2VWX ic50 = 0.04 uM 7X4 C17 H14 Cl N5 O4 S c1cc(cc(c1....
117 3ZEW - STU C28 H26 N4 O3 CC12C(C(CC....
118 4F1T - H52 C16 H21 N3 O2 S Cc1cncc2c1....
119 1QPC - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
120 2OFV ic50 = 0.2 nM 242 C23 H17 F3 N4 O Cc1ccc(cc1....
121 2OFU ic50 ~ 3 uM 1N9 C37 H46 N6 O7 Cc1cccc(c1....
122 2OF2 ic50 = 0.081 uM 547 C25 H26 N4 O c1ccc(cc1)....
123 3KXZ ic50 = 0.035 uM 925 C28 H32 N6 O3 CC1(CC(CC(....
124 3BYS ic50 = 0.5 nM AM5 C31 H30 F3 N7 O2 Cc1ccc(cc1....
125 3MPM ic50 = 30 nM 5LK C23 H26 N6 O CN1CCN(CC1....
126 3B2W ic50 = 0.6 nM 9NH C31 H29 F4 N7 O3 Cc1ccc(cc1....
127 1QPJ - STU C28 H26 N4 O3 CC12C(C(CC....
128 3BYO ic50 = 7 nM AM9 C31 H30 N8 O Cc1cccc(c1....
129 2OG8 ic50 = 0.5 nM 1N8 C30 H31 F3 N6 O2 CCN(CC)CC(....
130 1QPE ic50 = 20 nM PP2 C15 H17 Cl N5 CC(C)(C)n1....
131 3BYU ic50 = 0.8 nM AM6 C32 H32 F3 N7 O2 Cc1ccc(cc1....
132 1QPD - STU C28 H26 N4 O3 CC12C(C(CC....
133 4C3F - 7KW C19 H15 N5 c1ccc(cc1)....
134 3BYM ic50 = 0.006 uM AM0 C25 H23 N7 O3 COc1cc(cc(....
135 2ZM1 ic50 = 220 nM KSF C18 H13 Cl N4 c1ccc(cc1)....
136 3DKC - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
137 4DEG ic50 = 6 nM 0JJ C19 H16 N8 O S Cc1cc(sn1)....
138 4GG5 ic50 = 0.93 nM 0J3 C22 H22 F3 N5 O2 CN1CCN(CC1....
139 3R7O - M61 C28 H32 N6 O5 S CN(CC1COCC....
140 4AP7 Ki = 0.011 uM F47 C17 H12 F N5 O c1cc(ccc1C....
141 3DKG - SX8 C18 H13 N7 S Cn1cc(cn1)....
142 3Q6W Kd = 27 nM Q6W C31 H30 N6 O2 c1ccnc(c1)....
143 3CD8 ic50 = 9 nM L5G C22 H17 N5 O2 COc1ccc2c(....
144 3ZXZ Ki = 0.005 uM KRW C19 H16 N8 O c1cc2cc(cc....
145 4EEV ic50 = 42 nM L1X C30 H22 F2 N6 O3 CC1=CC=C(C....
146 3RHK ic50 = 520 nM M97 C23 H16 N3 O2 c1ccc2c(c1....
147 4GG7 ic50 = 6.5 nM 0J8 C23 H21 F3 N8 O2 c1cc(cc(c1....
148 3ZZE Ki = 0.0013 uM 6XP C18 H18 Cl N3 O3 Cc1ccc(c2c....
149 3DKF ic50 = 4 nM SX8 C18 H13 N7 S Cn1cc(cn1)....
150 3U6I - 044 C30 H27 F N4 O5 CC1=C(C(=O....
151 4DEI ic50 = 1 nM 0JL C23 H22 N6 O3 S Cc1cc(sn1)....
152 3CTJ ic50 = 0.11 uM 320 C22 H16 F2 N4 O3 c1cc(ccc1C....
153 3QTI ic50 = 14 nM 3QT C20 H16 N6 Cn1cc(cn1)....
154 3CCN ic50 = 120 nM LKG C18 H14 N4 O c1ccc(cc1)....
155 3F66 ic50 = 0.9 uM IHX C20 H19 F3 N4 O CN1CCN(CC1....
156 2WD1 ic50 = 82 nM ZZY C14 H10 N4 O5 S c1ccc(c(c1....
157 3CE3 ic50 = 1.8 nM 1FN C25 H16 F2 N4 O3 c1cc(ccc1N....
158 2WKM ic50 = 9 nM PFY C32 H34 Cl2 N4 O4 S Cc1c([nH]c....
159 3I5N ic50 = 17 nM B2D C21 H17 N7 O COc1cc2c(c....
160 3LQ8 ic50 = 0.4 nM 88Z C34 H34 F2 N4 O6 COc1cc2c(c....
161 3ZCL Ki = 0.0101 uM 5TF C17 H19 N7 CC(C)Nc1cc....
162 4FOB ic50 = 0.005 uM 0US C30 H39 N5 O4 S C=CCNS(=O)....
163 4CQE Kd < 3 nM CQE C30 H28 F3 N5 O3 S2 CC(=O)Nc1c....
164 3OG7 - 032 C23 H18 Cl F2 N3 O3 S CCCS(=O)(=....
165 4GK3 - L87 C19 H21 N5 O2 CCCCn1c(cn....
166 4GK4 - L90 C20 H21 N7 O2 CCCCn1c(cn....
167 3FY2 - LYS GLN TRP ASP ASN TYR GLU PHE ILE TRP n/a n/a
168 3FXX - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
169 2QO7 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
170 4P5Q - Q0B C22 H22 Cl N5 O2 CCOCCCNC(=....
171 4P4C - 25Q C18 H15 N5 O2 COc1cccc(c....
172 2QOC - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
173 4P5Z Kd = 39.3 nM Q7M C25 H18 F3 N7 O2 c1ccc2c(c1....
174 4GK2 - L66 C22 H19 N5 O4 Cc1ccc(cc1....
175 2QO9 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
176 2QOQ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
177 2XBA Ki = 23.68 nM 571 C25 H27 N6 O3 CN1CCN(CC1....
178 3LCS - STU C28 H26 N4 O3 CC12C(C(CC....
179 2XB7 Ki = 0.65 nM GUI C30 H40 Cl N7 O3 S CC(C)S(=O)....
180 2XP2 - VGH C21 H22 Cl2 F N5 O CC(c1c(ccc....
181 4FOD ic50 = 0.0012 uM 0UV C33 H44 F N5 O3 CC(C)NC(=O....
182 4FNY ic50 = 0.256 uM I3K C24 H18 Cl N3 O4 COc1cc2c(c....
183 3AOX Kd = 2.4 nM EMH C30 H34 N4 O2 CCc1cc2c(c....
184 1U59 ic50 = 55.8 nM STU C28 H26 N4 O3 CC12C(C(CC....
185 3U6H Ki = 1 nM 03X C29 H25 F N4 O5 CC1=C(C(=O....
186 1R0P Kd = 10 nM KSA C27 H21 N3 O5 CC12C(CC(O....
187 2RFS - AM8 C23 H22 Cl N3 O3 S Cc1c(c([nH....
188 3CTH ic50 = 0.035 uM 319 C20 H16 F2 N4 O3 c1cc(ccc1C....
189 3VW8 - DF6 C26 H23 N3 O4 S COc1cc2c(c....
190 3L8V ic50 = 0.008 uM L8V C23 H16 F3 N5 O2 c1cc(c(nc1....
191 4PMM ic50 = 662 nM 31V C27 H26 N8 O2 Cc1cn(cn1)....
192 1OPK - MYR C14 H28 O2 CCCCCCCCCC....
193 2FO0 - P16 C21 H16 Cl2 N4 O2 CN1c2c(cnc....
194 4CCU - AWF C22 H23 F N6 O2 S Cc1c(sc(n1....
195 3D94 ic50 = 118 nM D94 C30 H31 N7 CN1CCN(CC1....
196 3O23 ic50 = 0.5 uM MQY C21 H16 F3 N3 O4 S CC1C(=O)N(....
197 3NW6 ic50 = 7 nM LGW C22 H21 F N8 O c1cc2c(nc(....
198 2OJ9 ic50 = 0.39 uM BMI C22 H19 N7 O Cc1cc(cc2c....
199 3I81 ic50 = 13 nM EBI C23 H24 F N9 O CC1(CCCN1c....
200 3NW5 ic50 = 8400 nM LGX C22 H21 F N8 O c1cc2c(nc(....
201 1JQH - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
202 3NW7 ic50 = 5.3 nM LGV C19 H17 F N8 O c1cc2c(nc(....
203 4F1O - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
204 4AT3 ic50 = 0.004 uM LTI C16 H18 N4 O2 S2 c1ccc2c(c1....
205 2SRC - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
206 1Y57 ic50 = 1633 nM MPZ C28 H29 N7 O CN1CCN(CC1....
207 3BRB - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
208 2P0C - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
209 3W32 ic50 = 75 nM W32 C25 H23 Cl F3 N5 O4 S CS(=O)(=O)....
210 4I22 - IRE C22 H24 Cl F N4 O3 COc1cc2c(c....
211 2ITV - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
212 3VJN - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
213 3UG2 Kd = 5.6 nM IRE C22 H24 Cl F N4 O3 COc1cc2c(c....
214 3POZ ic50 = 23 nM 03P C26 H25 Cl F3 N5 O3 CC(C)(CC(=....
215 2RGP ic50 = 0.3 uM HYZ C24 H27 F N8 c1cc(cc(c1....
216 3W33 ic50 = 36 nM W19 C25 H22 Cl N5 O3 S c1cc(c2ccs....
217 2ITN - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
218 4RJ8 Ki = 17 nM 3QS C22 H28 N6 O COC1CCN(CC....
219 1XKK Ki = 3 nM FMM C29 H26 Cl F N4 O4 S CS(=O)(=O)....
220 3BEL ic50 = 0.014 uM POX C22 H22 F N7 O2 COCCON=Cc1....
221 3LPB ic50 = 42 nM NVB C24 H23 N3 O5 S CNS(=O)(=O....
222 4E4M Ki = 11 nM 0NH C15 H19 N5 O2 S CC1(CCN(CC....
223 4HGE Ki = 11.9 nM 15V C17 H13 Cl N6 O Cc1cc(n(n1....
224 2B7A ic50 = 1 nM IZA C18 H16 F N3 O CC(C)(C)c1....
225 3E63 ic50 = 1.6 uM 5B2 C13 H11 N3 c1ccc(cc1)....
226 4GFM Ki = 0.06 uM 0X2 C12 H8 Cl2 N2 O2 c1cc(c(c(c....
227 2XA4 ic50 < 0.003 uM AZ5 C14 H14 Cl F N8 Cc1cc([nH]....
228 3Q32 ic50 = 0.0018 uM J2I C23 H24 F2 N8 O2 Cc1cc([nH]....
229 3FUP ic50 = 21.7 nM MI1 C16 H20 N6 O CC1CCN(CC1....
230 4JI9 - 1M3 C26 H35 N7 O2 S Cc1cnc(nc1....
231 3JY9 Ki = 0.001 uM JZH C21 H15 N3 O2 c1ccc2c(c1....
232 3RVG ic50 = 5 nM 17P C22 H24 N6 O Cn1cc(cn1)....
233 3UGC - 046 C28 H30 F3 N7 O3 CC(=O)Nc1c....
234 3E62 ic50 = 40.9 uM 5B1 C7 H6 Br N3 c1cc2c(cc1....
235 3TJC ic50 = 0.031 uM 0TP C19 H20 N4 O2 S CNC(=O)c1c....
236 4IVA - 1J5 C17 H19 N5 O CC(c1nc2cn....
237 4D0X ic50 = 0.008 uM 953 C16 H11 Cl F3 N5 O c1cc(c(cc1....
238 4GMY Ki = 0.028 uM 0X5 C16 H13 Cl2 N3 O2 c1cc(c(c(c....
239 3IOK Ki = 0.0002 uM 1P6 C18 H16 F N7 CC(c1ccc(c....
240 4D0W ic50 = 0.02 uM VVQ C16 H14 Cl N5 O Cc1ccc(cc1....
241 4C61 ic50 = 0.004 uM LMM C17 H17 F N8 S Cc1csc2c1n....
242 4P7E - 2HB C21 H23 N5 O3 S c1cc(n2c(c....
243 3KRR ic50 = 0.48 nM DQX C27 H28 F2 N6 O c1cc(c2c(c....
244 4F09 Ki = 10 nM JAK C14 H17 N5 Cc1nc2cnc3....
245 4JIA Ki = 0.0006 uM 1K3 C24 H26 N6 O CN1CCN(CC1....
246 4D1S ic50 = 0.022 uM BJG C28 H30 Cl N7 O Cc1ccc(cc1....
247 4AQC ic50 = 0.9 nM 88A C23 H23 N5 O3 S CS(=O)(=O)....
248 3KCK Ki = 0.0008 uM 3KC C20 H12 Cl N3 O c1ccc2c(c1....
249 3E64 ic50 = 0.078 uM 5B3 C17 H20 N4 O2 S CC(C)(C)NS....
250 4AOI Ki = 0.004 uM 4K0 C19 H12 N8 c1cc2c(c[n....
251 4E1Z - 0MX C24 H17 Cl N4 O4 S c1cc(cc(c1....
252 4X3J - 3WR C21 H14 F4 N6 O2 c1cc(ccc1N....
253 2P4I ic50 = 317 nM MR9 C29 H27 F3 N6 O3 Cc1ccc(cc1....
254 2OO8 ic50 = 1 nM RAJ C29 H29 F3 N6 O Cc1ccc(cc1....
255 4GFO Ki = 0.24 uM 0X2 C12 H8 Cl2 N2 O2 c1cc(c(c(c....
256 4GJ3 Ki = 1.4 nM 0XP C17 H11 Cl2 F N4 O2 c1cnc(cc1N....
257 4GII Ki = 1.8 nM 0X6 C17 H12 Cl2 N4 O2 c1cnc(cc1N....
258 3NZ0 - IZA C18 H16 F N3 O CC(C)(C)c1....
259 4GJ2 Ki = 2.5 nM 0XH C16 H12 Cl2 F N3 O2 c1cc(c(c(c....
260 3NYX Ki = 32 nM TZ1 C16 H9 Cl N4 O S3 c1cc(sc1)C....
261 3LXP - IZA C18 H16 F N3 O CC(C)(C)c1....
262 4GVJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
263 4GIH Ki = 0.0048 uM 0X5 C16 H13 Cl2 N3 O2 c1cc(c(c(c....
264 3C1X ic50 = 0.045 uM CKK C27 H27 F2 N7 O3 c1cc(ccc1C....
265 4CLJ Ki = 0.1 nM 5P8 C21 H19 F N6 O2 CC1c2cc(cc....
266 3LXN Ki = 4.4 nM MI1 C16 H20 N6 O CC1CCN(CC1....
267 4PY1 - 2YK C17 H16 N6 O2 S Cn1cc(cn1)....
268 4FEQ ic50 = 1.1 uM 0T8 C24 H33 N7 O2 c1cnccc1CC....
269 4FF8 ic50 = 0.4 uM 14S C25 H34 N6 O3 COc1ccccc1....
270 4DEH ic50 = 612 nM 0JK C21 H17 N5 O c1ccc(cc1)....
271 4PMT ic50 = 997 nM 31Y C23 H23 N7 O c1cc(cnc1)....
272 4AT4 ic50 = 0.012 uM T6E C20 H13 F4 N5 O S c1cc(ccc1c....
273 3G6H ic50 = 4.6 nM G6H C32 H28 F3 N7 O4 Cc1ccc(cc1....
274 4FIC ic50 = 20 uM 0UL C11 H9 N5 c1ccc(cc1)....
275 1YOL - S03 C25 H27 N5 O2 COc1cccc(c....
276 3F3U ic50 < 1 uM 1AW C20 H23 N5 O CC(C)(C)c1....
277 3DQX - AMP C10 H14 N5 O7 P c1nc(c2c(n....
278 3U4W ic50 = 0.13 uM 08L C36 H46 N8 O8 c1ccc(cc1)....
279 4MXO Kd = 0.73 nM DB8 C26 H29 Cl2 N5 O3 CN1CCN(CC1....
280 3F6X - IHH C22 H19 N7 c1ccc2c(c1....
281 3G6G ic50 = 18 nM G6G C35 H37 N9 O2 Cc1ccc(cc1....
282 2BDJ ic50 = 0.00045 uM HET C26 H30 N5 O2 P CP(=O)(C)c....
283 3U51 ic50 = 25 uM 08X C38 H49 N9 O7 c1ccc(cc1)....
284 2BDF ic50 = 0.067 uM 24A C20 H28 N6 O5 P2 CCn1cnc2c1....
285 3F3T ic50 = 64.1 uM 1AU C24 H25 N5 O CC(C)(C)c1....
286 3GEQ - PP2 C15 H17 Cl N5 CC(C)(C)n1....
287 3EN6 ic50 = 0.235 uM KS5 C17 H16 N6 CC(C)n1c2c....
288 3EL8 ic50 = 25 nM PD5 C22 H20 F3 N7 O CC(C)n1c2c....
289 3UQG - B5A C11 H16 N6 c1c2c(ncnc....
290 3UQF Ki = 0.2 uM BK5 C20 H21 N5 O CCOc1ccc2c....
291 4U5J ic50 = 2.92 uM RXT C17 H18 N6 c1c[nH]c2c....
292 4LGG ic50 = 4 nM VGG C17 H21 N5 Cc1cccc(c1....
293 3G5D ic50 = 0.0004 uM 1N1 C22 H26 Cl N7 O2 S Cc1cccc(c1....
294 3DQW - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
295 2OIQ Kd = 42 uM STI C29 H31 N7 O Cc1ccc(cc1....
296 4IWD ic50 = 1 nM 1JC C29 H28 N6 O3 S c1ccnc(c1)....
297 3F82 ic50 = 3.9 nM 353 C25 H19 Cl F2 N4 O4 CCOC1=C(C(....
298 4H1J ic50 = 1200 nM 0YH C26 H30 N6 O2 Cc1ccc(cc1....
299 4H1M ic50 = 78 nM 0YJ C27 H32 N6 O2 Cc1ccc(cc1....
300 3FZT ic50 = 637 nM 4JZ C24 H27 N7 O2 Cc1ccc(cc1....
301 3FZP - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
302 3H3C ic50 = 140 nM P1E C19 H25 F3 N6 O2 S CNS(=O)(=O....
303 3FZS ic50 = 1.5 uM B96 C31 H37 N5 O3 Cc1ccc(cc1....
304 3EYH ic50 = 20 nM IZA C18 H16 F N3 O CC(C)(C)c1....
305 3EKK ic50 = 2 nM GS2 C27 H27 F N8 O3 CNC(=O)c1c....
306 4IBM ic50 = 1.8 uM IR1 C18 H10 N6 O c1ccc(cc1)....
307 1I44 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
308 3EKN ic50 = 2 nM GS3 C27 H31 F N8 O2 CC(C)N1CCN....
309 3G0E Kd = 20 nM B49 C22 H27 F N4 O2 CCN(CC)CCN....
310 4U0I ic50 < 11 nM 0LI C29 H27 F3 N6 O Cc1ccc(cc1....
311 4HVS ic50 = 0.016 uM 647 C21 H17 F3 N4 c1cc2c(c[n....
312 1T46 - STI C29 H31 N7 O Cc1ccc(cc1....
313 2P2H ic50 = 68 nM 994 C23 H22 N6 O3 COc1cc(cc(....
314 3KRL ic50 = 0.8 nM KRL C22 H27 N5 O2 CN1CCN(CC1....
315 3BEA ic50 = 0.003 uM IXH C29 H31 N7 O2 CC1CN(CC(N....
316 3DPK ic50 = 4.1 nM 8C5 C27 H34 N6 O3 CONC(=O)C1....
317 2I1M - 5CN C19 H21 N3 O3 CC1CCN(CC1....
318 3KRJ ic50 = 1 nM KRJ C22 H25 N5 O c1cc(c(cc1....
319 3LCD ic50 = 40 nM BDY C27 H30 Cl2 N6 O c1cc(c(c(c....
320 2I0Y - 5CN C19 H21 N3 O3 CC1CCN(CC1....
321 4AT5 ic50 = 0.038 uM MUJ C20 H22 N4 O3 COc1ccc(cc....
322 3ZBF Ki = 2.1 nM VGH C21 H22 Cl2 F N5 O CC(c1c(ccc....
323 3QUP ic50 = 0.476 uM LUN C25 H27 F N4 O c1ccc2c(c1....
324 4K33 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
325 3CP9 - C19 C24 H23 N5 O CC1=C(C(=O....
326 3BE2 ic50 = 2 nM RAJ C29 H29 F3 N6 O Cc1ccc(cc1....
327 2H8H ic50 = 2.7 nM H8H C27 H32 Cl N5 O5 CN1CCN(CC1....
328 3MIY Kd = 21 nM B49 C22 H27 F N4 O2 CCN(CC)CCN....
329 4M14 - QWS C18 H19 N5 O3 CC(C)Oc1cc....
330 3QGW Ki = 1.3 uM L7A C17 H13 N3 O2 c1ccc(cc1)....
331 3V8W ic50 = 8.6 nM 0G2 C24 H23 N3 O S CCC(CC)(c1....
332 3V8T ic50 = 0.3 nM 477 C19 H19 F2 N3 O S CCC(CC)(c1....
333 3V5L ic50 = 7 nM 0G1 C25 H25 N3 O2 S CCC(CC)(c1....
334 4L7S Ki = 15.8 nM G7K C24 H23 F3 N6 O2 S COc1ccc2c(....
335 4M12 Kd = 0.9 uM 1YZ C17 H17 N5 O3 CCOc1ccc2c....
336 4M15 - QWS C18 H19 N5 O3 CC(C)Oc1cc....
337 4PQN Ki = 0.7 nM 2W6 C24 H32 N6 O CC1(CCc2c(....
338 4M0Z Kd = 6.4 uM M0Z C16 H15 N5 O3 COc1ccc2cc....
339 4KIO ic50 = 0.5 uM G5K C22 H26 N8 O2 S C=CC(=O)N1....
340 4MF1 Ki = 1.9 nM 29Y C23 H23 N5 O S CN(C)Cc1cc....
341 4M13 Kd = 0.2 uM 1E0 C18 H19 N5 O3 CCCOc1ccc2....
342 1SNU - STU C28 H26 N4 O3 CC12C(C(CC....
343 3QGY Ki = 0.016 uM L7O C22 H24 N6 O2 CNc1nccc(n....
344 1SM2 Ki < 10 nM STU C28 H26 N4 O3 CC12C(C(CC....
345 3MJ1 Kd = 2.1 nM 614 C23 H31 N7 O2 Cc1cc([nH]....
346 3MJ2 Kd = 15 nM MJG C32 H41 N5 O4 S2 Cc1cc(c(cc....
347 4M0Y Kd = 8.2 uM M0Y C15 H13 N5 O2 c1ccc2c(c1....
348 3PJC ic50 = 27 nM PJC C22 H16 F3 N5 O3 c1ccc2c(c1....
349 4HVH ic50 = 19 nM 19R C15 H20 N4 O2 CC(C(C)(C)....
350 3ZEP ic50 = 0.022 uM 1NX C23 H25 N5 O3 CC(C1CC1)N....
351 4I6Q ic50 = 0.03 uM 1DT C18 H18 N4 O2 CC(C1CC1)N....
352 3LXK Ki = 0.2 nM MI1 C16 H20 N6 O CC1CCN(CC1....
353 3ZC6 ic50 = 0.6 nM VFC C22 H19 F N8 O2 CC(C(=O)N1....
354 4HVD ic50 = 1.4 nM 933 C16 H22 N4 O CC(C(C)(C)....
355 3LXL - IZA C18 H16 F N3 O CC(C)(C)c1....
356 4HVI ic50 = 68.9 nM 19S C18 H23 N5 O2 CC(C(=O)N1....
357 3EQP - T95 C33 H38 N6 O4 CCOc1ccccc....
358 1U4D - DBQ C11 H11 N5 O2 c1c[nH]c2c....
359 3EQR Ki = 0.002 uM T74 C29 H38 N8 O Cc1cccc(c1....
360 4TYJ - 0LI C29 H27 F3 N6 O Cc1ccc(cc1....
361 4UXQ Kd = 16 nM 0LI C29 H27 F3 N6 O Cc1ccc(cc1....
362 4QRC - 0LI C29 H27 F3 N6 O Cc1ccc(cc1....
363 2HK5 ic50 = 46 nM 1BM C24 H29 N7 O CCN(CC)CCN....
364 4F0F - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
365 4ASE Ki = 0.01 nM AV9 C22 H19 Cl N4 O5 CC1=CC(=NC....
366 4AGC Ki = 0.02 nM AXI C22 H18 N4 O S CNC(=O)c1c....
367 4ASD Ki = 0.52 nM BAX C21 H16 Cl F3 N4 O3 CNC(=O)c1c....
368 1BYG - STU C28 H26 N4 O3 CC12C(C(CC....
369 4PMP ic50 = 4233 nM 31W C21 H18 F3 N3 O2 S c1cc(cc(c1....
370 1JPA - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
371 3PLS - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
372 4CTB - KVC C23 H18 F N7 O2 CC1c2cc(cc....
373 3JS2 - VM1 C10 H7 N O2 S c1cc(sc1)c....
374 3RHX ic50 = 0.84 uM 3RH C18 H15 N3 c1ccc(cc1)....
375 4NKA Kd = 447 nM 2K7 C22 H25 N7 O3 Cc1cc(on1)....
376 2FGI Ki = 36.4 nM PD1 C28 H41 N7 O3 CCN(CC)CCC....
377 1FGI - SU1 C17 H16 N2 O3 Cc1c[nH]c(....
378 4V04 Kd = 7.7 nM 0LI C29 H27 F3 N6 O Cc1ccc(cc1....
379 4NKS Kd = 69.1 nM 2M2 C20 H21 N7 O Cc1cc(on1)....
380 3C4F ic50 = 1.9 uM C4F C15 H14 N2 O COc1cccc(c....
381 4F64 ic50 = 63 nM 0S8 C16 H20 Br N7 O2 Cc1cc(on1)....
382 1AGW - SU2 C20 H21 N3 O2 c1ccc2c(c1....
383 3WJ6 ic50 = 9.3 nM LWJ C20 H16 N6 O Cc1[nH]c2c....
384 4F65 ic50 = 2.5 nM 0S9 C20 H20 Br N7 O Cc1cc(on1)....
385 2IVS - ACK C10 H12 N5 O6 P c1nc(c2c(n....
386 2X2L ic50 = 5.3 uM X2L C16 H14 N2 O2 COc1ccc(cc....
387 2IVV - PP1 C16 H19 N5 Cc1ccc(cc1....
388 4CKI - ADN C10 H13 N5 O4 c1nc(c2c(n....
389 2IVU Ki = 375 nM ZD6 C22 H24 Br F N4 O2 CN1CCC(CC1....
390 4CKJ - ADN C10 H13 N5 O4 c1nc(c2c(n....
391 2X2M ic50 = 0.17 uM X2M C15 H14 N2 O Cc1cc([nH]....
392 1MQB - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
393 3SXR - 1N1 C22 H26 Cl N7 O2 S Cc1cccc(c1....
394 3SXS - PP2 C15 H17 Cl N5 CC(C)(C)n1....
395 4CLI Ki < 0.07 nM 5P8 C21 H19 F N6 O2 CC1c2cc(cc....
396 4CCB - OFG C19 H18 F N7 O Cc1c(c[nH]....
397 4CMT Ki < 0.2 nM GWH C22 H22 F N5 O3 S CC(c1cc(cc....
398 4CTC - J99 C23 H24 F N5 O2 CC1c2cc(cc....
399 3PIZ ic50 = 3.5 uM 03C C23 H26 N4 O3 S Cc1ccccc1n....
400 4RG0 ic50 = 50 nM 3P0 C36 H38 F N7 O3 CC(C)(C#N)....
401 3GEN - B43 C23 H22 N4 O c1ccc(cc1)....
402 4NWM ic50 = 0.038 uM 2P5 C34 H35 N7 O3 Cc1c(cccc1....
403 4RFY ic50 = 100 nM 3OU C34 H36 N6 O5 CN1C=C(C=C....
404 4OT5 - 481 C35 H37 N7 O2 CC(C)(C)c1....
405 4OTQ - 2V2 C27 H29 N5 O3 Cc1c(cccc1....
406 3PJ3 ic50 = 5.6 uM 04L C29 H23 N5 O2 Cc1ccc(cc1....
407 3PJ1 ic50 = 0.048 uM LHL C25 H28 Cl2 N6 O2 CCN(CC)CCO....
408 4RFZ ic50 = 40 nM 3OV C34 H33 F N6 O5 CN1C=C(C=C....
409 3PIX ic50 = 0.1 uM 027 C20 H27 N7 O Cc1cc(n[nH....
410 3PJ2 ic50 = 7.2 uM 04K C26 H28 F N5 O3 CCN(CC)CCO....
411 4OT6 - 2V1 C31 H28 N6 O5 S CS(=O)(=O)....
412 4OTR - 2V3 C36 H37 F N6 O3 CCN1CCN(CC....
413 3K54 - 1N1 C22 H26 Cl N7 O2 S Cc1cccc(c1....
414 2XYU ic50 = 4.5 uM Q9G C17 H17 F N4 Cc1ccc(cc1....
415 2Y6O ic50 = 25 nM 1N1 C22 H26 Cl N7 O2 S Cc1cccc(c1....
416 4CMO Ki = 0.85 nM YPW C20 H20 F N5 O3 CC(c1cc(cc....
417 4CMU Ki < 0.2 nM IV7 C21 H22 F N5 O2 Cc1c-2c(n(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: STI; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 STI 1 1
2 MPZ 0.72549 0.945455
3 PRC 0.666667 0.642857
4 G6G 0.515625 0.887097
5 406 0.461538 0.828125
6 NIL 0.456693 0.66129
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3KF4; Ligand: B90; Similar sites found: 507
This union binding pocket(no: 1) in the query (biounit: 3kf4.bio2) has 48 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 4X2J 3WN 0.000000000007438 0.87977
2 4X2K 3WO 0.000000000007438 0.87977
3 4X0M 3WA 0.00000000552 0.80682
4 3ZOS 0LI 0.000000001076 0.78448
5 3H9R TAK 0.00000001342 0.75175
6 4KBC 1QJ 0.00000000584 0.74735
7 4KBC 1QJ 0.00000000584 0.74735
8 2QLU ADE 0.0000001173 0.73263
9 2VN9 GVD 0.00000005206 0.73229
10 1O9U ADZ 0.0000001184 0.72712
11 4C58 824 0.000000005942 0.72604
12 2VN9 GVD 0.0000000427 0.72513
13 2ZV2 609 0.00000003276 0.72001
14 4GRB 0XG 0.00000004295 0.71392
15 4KBC 1QJ 0.00000005463 0.69825
16 3ZOS 0LI 0.0000000006361 0.6928
17 2O2U 738 0.00000005074 0.69015
18 2NRU T12 0.00000005606 0.67885
19 1VJY 460 0.000000002307 0.67704
20 4KBA 1QM 0.000000146 0.67667
21 2OIC STU 0.0000001012 0.67533
22 2OIC STU 0.0000001589 0.67479
23 4CFU 2WC 0.00000017 0.67331
24 3OWL 19E 0.000000787 0.67307
25 2V7O DRN 0.0000004682 0.67002
26 2NRY STU 0.00000009893 0.66691
27 2NRU T12 0.00000004891 0.66467
28 4KNB 1RU 0.0000001716 0.66397
29 4BKJ STI 0.0000000264 0.66114
30 4LOO SB4 0.00000008896 0.66066
31 4KBA 1QM 0.00000009389 0.65955
32 3OWK 18E 0.000001358 0.65895
33 4HNF 16W 0.0000001596 0.65685
34 4AU8 Z3R 0.0000005448 0.65684
35 4DCE 0JF 0.00000004886 0.65676
36 3BU5 ATP 0.0000001143 0.65551
37 3UZP 0CK 0.0000001189 0.65468
38 4KNB 1RU 0.0000002772 0.65368
39 4KNB 1RU 0.0000004262 0.65313
40 4AU8 Z3R 0.0000006492 0.65291
41 4AU8 Z3R 0.0000006492 0.65291
42 2F2U M77 0.0000006832 0.65176
43 4DCE 0JF 0.00000004366 0.65137
44 4HNF 16W 0.000000745 0.64981
45 2F2U M77 0.0000008068 0.64802
46 4KWP EXX 0.00000223 0.648
47 4KNB 1RU 0.0000003859 0.64657
48 2P2I 608 0.00000002693 0.64613
49 2WEI VGG 0.0000004175 0.64488
50 4CNH 3U9 0.0000009901 0.64342
51 4BCN T9N 0.0000004538 0.64309
52 4BKJ STI 0.00000003224 0.64276
53 2OIC STU 0.0000007511 0.64069
54 2OIC STU 0.0000008271 0.63857
55 2P2I 608 0.00000004039 0.63854
56 4BCN T9N 0.000000849 0.638
57 3MB6 01I 0.000003289 0.63776
58 4KBA 1QM 0.0000003971 0.63769
59 2NRY STU 0.0000004174 0.63664
60 4CFU 2WC 0.000000651 0.63534
61 2NRU T12 0.0000003216 0.6342
62 2NRY STU 0.0000004853 0.63347
63 2F57 23D 0.0000007745 0.6316
64 2J51 DKI 0.0000005502 0.63083
65 2EVA ADN 0.00000001075 0.62993
66 2OXY K17 0.000005103 0.62865
67 2QU6 857 0.00000004976 0.62796
68 4NFN 2KC 0.0000007153 0.62532
69 4F9B 0SY 0.000006054 0.62469
70 3M2W L8I 0.000001581 0.62435
71 4OAC ADP 0.0000005216 0.62424
72 3TTI KBI 0.0000003758 0.62351
73 3TKI S25 0.00000009326 0.62288
74 3UZP 0CK 0.0000004068 0.62191
75 3UZP 0CK 0.0000004068 0.62191
76 3SAO DBH 0.00002119 0.61968
77 2NRU T12 0.0000003286 0.61903
78 4AUA 4AU 0.000006704 0.61768
79 3UYT 0CK 0.0000005206 0.61693
80 4GW8 3RA 0.000003237 0.6168
81 2NRY STU 0.000001577 0.61632
82 3ZRM ZRM 0.0000008569 0.61401
83 4F9B 0SY 0.000009493 0.61363
84 4KBA 1QM 0.0000008959 0.61309
85 4KBA 1QM 0.0000008959 0.61309
86 3PP0 03Q 0.00000008049 0.61284
87 4RLL E91 0.000009116 0.6128
88 2J7T 274 0.00000003168 0.61136
89 3V8S 0HD 0.000001473 0.61013
90 3V8S 0HD 0.000001493 0.60985
91 3UYT 0CK 0.0000007991 0.60828
92 1U5R ATP 0.000001613 0.60822
93 1U5R ATP 0.000001613 0.60822
94 4OA2 ADP 0.0000008186 0.60779
95 3F7Z 34O 0.000003632 0.60608
96 1V0O INR 0.000001276 0.6058
97 3FI3 JK2 0.0000009052 0.60576
98 2OXY K17 0.00001015 0.60573
99 3GGF GVD 0.000003993 0.604
100 3GC8 B45 0.0000005198 0.60326
101 3UYT 0CK 0.000001038 0.60299
102 3TXO 07U 0.000002953 0.60285
103 3TXO 07U 0.000002953 0.60285
104 3GC8 B45 0.0000003896 0.60236
105 4G31 0WH 0.000001528 0.60209
106 2QU6 857 0.0000003954 0.60208
107 3JPV 1DR 0.00001319 0.60172
108 1Q8Y ADE 0.00000977 0.60011
109 4EYM 0RX 0.0000009143 0.59878
110 3GGF GVD 0.000003939 0.59667
111 3GGF GVD 0.000003939 0.59667
112 4CNH 3U9 0.000002085 0.5957
113 4C4F 7CE 0.000001123 0.59471
114 3HMO STU 0.000003115 0.59438
115 4C2V YJA 0.00000006469 0.59357
116 4TWC 37J 0.000003318 0.59306
117 4CD0 AWJ 0.0000009062 0.59247
118 1XJD STU 0.000002444 0.59242
119 3RGF BAX 0.0000004803 0.59219
120 4TWC 37J 0.000001838 0.59146
121 3CY2 MB9 0.00001029 0.59083
122 4BCQ TJF 0.00001049 0.59038
123 3UYT 0CK 0.000002141 0.58838
124 4BCQ TJF 0.00001721 0.58708
125 2B9J ADP 0.000004628 0.58606
126 1V0O INR 0.000002741 0.5834
127 4JQE ANP 0.000003861 0.58301
128 1U5R ATP 0.000004461 0.58003
129 3A7H ATP 0.00004293 0.57897
130 3HZT J60 0.00001765 0.5787
131 3F7Z 34O 0.000006985 0.5774
132 1Y8E SVR 0.00007254 0.57717
133 3PP0 03Q 0.000001467 0.57708
134 4N70 2HX 0.00001394 0.57655
135 2A19 ANP 0.00001944 0.57653
136 2Z7R STU 0.000002081 0.57632
137 2VAG V25 0.000005467 0.57585
138 2B9I ADP 0.000005505 0.5757
139 4K1B 1OC 0.000007589 0.57566
140 3IGO ANP 0.000002245 0.57485
141 4OH4 ANP 0.000005788 0.57467
142 2B9F ADP 0.000005828 0.57453
143 3RE4 TO1 0.00002187 0.57388
144 2WU6 DKI 0.000001812 0.57305
145 4MBI 26K 0.00002284 0.5729
146 4F1M ACP 0.00001208 0.57259
147 2PVF ACP 0.00000882 0.5725
148 4BFM ANP 0.000003676 0.57124
149 4F9A ADP 0.000009435 0.57108
150 4MKC 4MK 0.000003932 0.5699
151 4I6H 1C8 0.00000746 0.56945
152 4I94 ANP 0.000014 0.56943
153 2VZ6 FEF 0.00002693 0.5692
154 4TW9 386 0.00001141 0.56708
155 2VZ6 FEF 0.00002264 0.5659
156 3C0I 3AM 0.000003604 0.56566
157 4F9A ADP 0.00001328 0.56389
158 4C2V YJA 0.0000005289 0.56297
159 4MQ1 2C3 0.000007786 0.56233
160 2G30 ALA ALA PHE 0.0001078 0.56026
161 3E5A VX6 0.00000201 0.55994
162 4H3P ANP 0.00001234 0.55909
163 4H3P ANP 0.00001354 0.55717
164 3DAK ANP 0.000026 0.55613
165 4F99 ADP 0.00001943 0.55589
166 4I94 ANP 0.00002114 0.55412
167 4N6Z 2HW 0.00004092 0.5529
168 4EQC XR1 0.0000004148 0.55261
169 4IZY 1J2 0.00000963 0.55217
170 4MQ1 2C3 0.00001004 0.55136
171 4KS7 X4Z 0.000005715 0.55116
172 3GC0 AMP 0.00004469 0.55096
173 3A7H ATP 0.00002484 0.55073
174 3A7H ATP 0.00002484 0.55073
175 4OAV ACP 0.00002544 0.55023
176 4JDI ANP 0.00001121 0.54917
177 4MWH ATP 0.00001186 0.54805
178 4MWH ATP 0.00001186 0.54805
179 4MQ1 2C3 0.00001189 0.548
180 1ZTH ADP 0.00007014 0.54769
181 4OH4 ANP 0.00001794 0.54548
182 1ZTH ADP 0.00007857 0.54514
183 2WTV ZZL 0.00001257 0.54139
184 2PZI AXX 0.0000691 0.54139
185 1ZTH ADP 0.00009284 0.54139
186 3DAK ANP 0.00002941 0.54119
187 3DAK ANP 0.00002941 0.54119
188 2OID ANP 0.00003085 0.54021
189 2PUL ACP 0.00004117 0.54011
190 2PUL ACP 0.00004117 0.54011
191 2OID ANP 0.00005678 0.53935
192 4F9C 0SX 0.0000427 0.53934
193 4OTI MI1 0.00003222 0.53931
194 4H3Q ANP 0.00001089 0.53887
195 3SLS ANP 0.00001474 0.5383
196 3RE4 TO1 0.0000452 0.53814
197 3BQC EMO 0.00001522 0.53768
198 3SLS ANP 0.00001617 0.53651
199 2WQN ADP 0.00008687 0.53637
200 2PZI AXX 0.00009192 0.53512
201 2RIO ADP 0.00005249 0.535
202 4IDT T28 0.00005423 0.53431
203 2YAK OSV 0.00000283 0.53414
204 2OID ANP 0.0000607 0.53194
205 1CM8 ANP 0.00006141 0.5317
206 1CM8 ANP 0.00006383 0.53089
207 3E7O 35F 0.00000004113 0.53075
208 4MQ1 2C3 0.0000225 0.53009
209 1ZTH ADP 0.0001168 0.52987
210 1QKQ MAN 0.0001505 0.52968
211 2XK9 XK9 0.00000105 0.52888
212 3FHR P4O 0.00004107 0.52876
213 2WTV ZZL 0.00002005 0.52723
214 3UIM ANP 0.00006113 0.52613
215 4JR7 GNP 0.0001099 0.52516
216 3ALN ANP 0.00008689 0.5244
217 4K55 H6P 0.00063 0.52397
218 1ZY5 ANP 0.00009476 0.52258
219 2PVN P63 0.000007856 0.52092
220 2IF8 ADP 0.0004117 0.52054
221 4PNI KQQ 0.000009178 0.5182
222 4EUU BX7 0.0000181 0.51496
223 3AT4 CCK 0.00003862 0.51473
224 4CYI ATP 0.00008247 0.51469
225 4CYI ATP 0.00008538 0.51399
226 1ZP9 ATP 0.0001908 0.51332
227 1TZD ADP 0.0006723 0.51298
228 1BC5 ACE ASN TRP GLU THR PHE 0.0004844 0.51028
229 2OID ANP 0.0001042 0.50997
230 3ALN ANP 0.0003789 0.50979
231 1XR1 ANP 0.0001069 0.50945
232 3GNI ATP 0.00008567 0.50891
233 3IDB ANP 0.00005361 0.50848
234 1ZP9 ATP 0.0002402 0.50837
235 2WTV ZZL 0.00007255 0.50735
236 4NW6 2NS 0.000008449 0.50713
237 4JX7 1N6 0.0003391 0.50646
238 1Q8Y ADP 0.0001005 0.50576
239 4QTB 38Z 0.00001994 0.50464
240 3ALN ANP 0.0001101 0.50395
241 3GQI ACP 0.0001813 0.50374
242 2HHP FLC 0.0007339 0.50357
243 3SXF BK5 0.000006572 0.50348
244 4QTB 38Z 0.00002196 0.50295
245 4QTC 38Z 0.00004479 0.50285
246 4DSU BZI 0.001394 0.49966
247 2XMY CDK 0.000007782 0.49854
248 4CYI ATP 0.000149 0.49796
249 1TZD ADP 0.001178 0.49587
250 1ZP9 ATP 0.0003744 0.49368
251 3TZM 085 0.000000005176 0.49361
252 1W2D ADP 0.0008165 0.49253
253 1ZP9 ATP 0.0003979 0.4924
254 3E7O 35F 0.0000004904 0.49209
255 4FG8 ATP 0.0002099 0.49118
256 1W2D ADP 0.0008852 0.49072
257 2PYW ADP 0.0002168 0.49053
258 2XNM WGZ 0.00003961 0.48878
259 3CBC DBS 0.00218 0.48866
260 3BP1 GUN 0.002342 0.48695
261 3THB 3TA 0.00001567 0.48592
262 3THB 3TA 0.00001567 0.48592
263 4CYI ATP 0.0002195 0.48585
264 2JLD AG1 0.00004803 0.48547
265 4DFU QUE 0.001435 0.48528
266 4AZT LY2 0.001183 0.48419
267 3CBC DBS 0.002638 0.48412
268 3I0O ADP 0.001285 0.48233
269 3I0O ADP 0.001285 0.48233
270 2R5T ANP 0.0002638 0.48228
271 2R5T ANP 0.0002638 0.48228
272 2X4Z X4Z 0.000002441 0.48227
273 4MOB ADP 0.00242 0.48217
274 3CBC DBS 0.003031 0.48047
275 3KMW ATP 0.0007026 0.48045
276 2CSN CKI 0.0001241 0.48016
277 2JLD AG1 0.00004437 0.47952
278 4WHZ 3NL 0.00001031 0.47899
279 4FG8 ATP 0.0003287 0.47801
280 3PVW QRX 0.0001505 0.47668
281 3EFK MT4 0.0000001809 0.47292
282 2JLD AG1 0.00005663 0.47204
283 2QCS ANP 0.0001961 0.47189
284 2R5T ANP 0.0003673 0.47179
285 3FHI ANP 0.0002172 0.47004
286 2YEX YEX 0.00001369 0.4698
287 3WVR AMP 0.001636 0.46715
288 3WVR AMP 0.001636 0.46715
289 4GYI ADP 0.002115 0.46623
290 1I1E DM2 0.004176 0.46584
291 3WVR AMP 0.001779 0.46535
292 3T4L ZEA 0.001212 0.46459
293 3EFK MT4 0.000000672 0.46305
294 3EFK MT4 0.000000672 0.46305
295 3WVR AMP 0.002183 0.46095
296 3WVR AMP 0.002183 0.46095
297 2VDF OCT 0.001116 0.46091
298 2RFN AM7 0.0000003906 0.46054
299 1AUX AGS 0.001564 0.45934
300 1TV5 N8E 0.007207 0.45838
301 2PNC CLU 0.00639 0.45834
302 3VPC ADP 0.0009186 0.45805
303 3E8N VRA 0.00001267 0.4575
304 3E8N VRA 0.00001267 0.4575
305 3E8N ATP 0.00001267 0.4575
306 3E8N ATP 0.00001267 0.4575
307 2RFN AM7 0.0000003365 0.45696
308 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.0001333 0.45692
309 2JDR L20 0.0001333 0.45692
310 4ME6 ADP 0.006343 0.45688
311 1UH4 GLC GLC GLC GLC GLC 0.006753 0.45592
312 1GSA ADP 0.0009298 0.45408
313 1GSA ADP 0.0009298 0.45408
314 4LRJ ANP 0.002472 0.45397
315 2ET1 GLV 0.007923 0.45309
316 4MK0 29X 0.0009009 0.45109
317 4BHN BH9 0.0000003918 0.45072
318 3QBC B55 0.007509 0.45033
319 3ORK AGS 0.0008097 0.44961
320 2GU8 796 0.000001374 0.4495
321 3H0L ADP 0.006778 0.44949
322 3ZJX BOG 0.009713 0.4493
323 3ZJX BOG 0.009914 0.44878
324 1IA9 ANP 0.002161 0.44874
325 3QBC B55 0.007544 0.44844
326 3ZJX BOG 0.01023 0.44798
327 3PNA CMP 0.007333 0.44767
328 2BE2 R22 0.005004 0.44729
329 4OCV ANP 0.002324 0.44728
330 2W5P CL8 0.01247 0.44565
331 3B6R ADP 0.003737 0.44528
332 3JQ3 ADP 0.006946 0.44436
333 3JQ3 ADP 0.006946 0.44436
334 4IEN GDP 0.003914 0.4443
335 4DFU QUE 0.01041 0.44421
336 3FIU AMP 0.007427 0.44285
337 3TW1 AHN 0.01238 0.44249
338 4NOS ITU 0.009361 0.44203
339 1PME SB2 0.000006465 0.442
340 3LKM AMP 0.003024 0.44195
341 1GMN IDS SGN IDS SGN IDS 0.01362 0.44105
342 3H0L ADP 0.008117 0.44085
343 1OFL NGK GCD 0.008578 0.44079
344 4LRJ ANP 0.00475 0.44022
345 2CFM AMP 0.00842 0.44002
346 3PNA CMP 0.01043 0.43954
347 3PNA CMP 0.01043 0.43954
348 3H0L ADP 0.008693 0.4393
349 4KU7 PCG 0.007385 0.43872
350 3EXS 5RP 0.007493 0.4384
351 2YRX AMP 0.01333 0.43838
352 3VPB ADP 0.00151 0.43815
353 3H0L ADP 0.009166 0.4381
354 3PDT ADP 0.006335 0.43801
355 4BHN BH9 0.000003466 0.43783
356 3H0L ADP 0.009562 0.43715
357 3QDV NDG 0.01528 0.43703
358 2ZL7 FUC GAL NGA 0.01372 0.43627
359 4NOS ITU 0.01201 0.43626
360 3H0L ADP 0.01018 0.43573
361 4BG4 ADP 0.004988 0.43542
362 3LQV ADE 0.01704 0.43483
363 3E7S AT2 0.0155 0.43467
364 3EYK EYK 0.01904 0.43437
365 3UDG TMP 0.006607 0.43311
366 1U6R ADP 0.005617 0.43297
367 3O0G 3O0 0.000000268 0.43186
368 3QDY CBS 0.02083 0.43121
369 3QDY CBS 0.02083 0.43121
370 4B3B ACE PHE HIS THR ALA NH2 0.01497 0.43116
371 3QDY CBS 0.02085 0.43059
372 3FIU AMP 0.01279 0.43057
373 3QBC B55 0.01962 0.43046
374 2ZM3 575 0.0000000578 0.42981
375 4IEN GDP 0.00655 0.42979
376 2BPM 529 0.00001725 0.42936
377 3KYF 5GP 5GP 0.01351 0.42933
378 3QDW NDG 0.02223 0.42924
379 3QDW NDG 0.02223 0.42924
380 2YKL NLD 0.01146 0.42902
381 3QH2 3NM 0.01988 0.42885
382 4BKY 82B 0.000002164 0.42878
383 1UNH IXM 0.00000005877 0.42831
384 4BG4 ADP 0.006006 0.42807
385 1RYD GLC 0.02195 0.42796
386 1I7L ATP 0.00311 0.42788
387 1I7L ATP 0.00311 0.42788
388 3G2Y GF4 0.0194 0.42764
389 4LI4 AMP 0.01758 0.42744
390 4L3L 5FI 0.00003976 0.42738
391 4U44 3D9 0.0000008832 0.42734
392 4U44 3D9 0.0000008832 0.42734
393 3H0L ADP 0.018 0.42688
394 1UNH IXM 0.0000001531 0.42679
395 1E5Q SHR 0.01068 0.42675
396 1UPR 4IP 0.02139 0.42667
397 3VBQ 0F5 0.0005313 0.42554
398 3QDU CBS CBS 0.02634 0.42496
399 3MVH WFE 0.0007315 0.42483
400 3H0L ADP 0.01975 0.42473
401 2OS2 OGA 0.02606 0.42469
402 4JPS 1LT 0.009927 0.42467
403 2QHV OC9 0.01997 0.42447
404 3TDC 0EU 0.006929 0.42415
405 2VQD AP2 0.006269 0.42388
406 1NY5 ADP 0.008736 0.42384
407 2ZM3 575 0.0000001377 0.42382
408 3QDV NDG 0.02761 0.42332
409 3QDV NDG 0.02761 0.42332
410 2OS2 OGA 0.02766 0.42321
411 1PK8 ATP 0.003532 0.4225
412 2PXJ OGA 0.02805 0.4221
413 3ORQ ADP 0.006951 0.42183
414 2HK9 SKM 0.02862 0.42139
415 2PXJ OGA 0.03002 0.42109
416 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.03566 0.42084
417 2VPQ ANP 0.005576 0.41989
418 1CKM GTP 0.02506 0.41919
419 1CKM GTP 0.02506 0.41919
420 1EHI ADP 0.009326 0.41916
421 1TV5 N8E 0.02983 0.41915
422 3ESS 18N 0.03006 0.41906
423 3KYG 5GP 5GP 0.01326 0.41854
424 2BPM 529 0.00002502 0.41832
425 1PK8 ATP 0.004475 0.41813
426 4MTI 2DX 0.03503 0.41811
427 1GT4 UNA 0.01355 0.41808
428 3OQJ 3CX 0.0228 0.41747
429 2ZM3 575 0.00000008683 0.41741
430 3A16 PXO 0.02015 0.41707
431 2ZM3 575 0.0000001018 0.41684
432 1RE8 BD2 0.0008856 0.41668
433 1B09 PC 0.03909 0.41649
434 3LQV ADE 0.02887 0.41535
435 2YW2 ATP 0.009715 0.41517
436 4MTI 2DX 0.0354 0.41504
437 2A9W UMP 0.03845 0.41489
438 3B99 U51 0.02173 0.41487
439 3EXS 5RP 0.02697 0.41365
440 4ITH RCM 0.01692 0.41338
441 3S6X SIA GAL BGC 0.03891 0.41307
442 4ITH RCM 0.01737 0.41282
443 4ORK GDP 0.02032 0.41282
444 2YW2 ATP 0.01116 0.41241
445 4BCM T7Z 0.000000965 0.41226
446 4CS9 AMP 0.01887 0.41193
447 4UWH JXM 0.02122 0.41188
448 4Q5H ANP 0.01574 0.41164
449 4V3I ASP LEU THR ARG PRO 0.03936 0.41159
450 3THR C2F 0.01903 0.41089
451 2A9W UMP 0.04572 0.41074
452 3ETH ATP 0.01045 0.41073
453 3WG3 A2G GAL NAG FUC 0.03622 0.41058
454 4R38 RBF 0.01266 0.40991
455 4R38 RBF 0.01266 0.40991
456 3W54 RNB 0.02335 0.40981
457 3WG3 A2G GAL NAG FUC 0.04572 0.40974
458 2XN5 FUN 0.0324 0.40946
459 4ORK GDP 0.02799 0.40923
460 4KCT PYR 0.03849 0.40915
461 4ORK GDP 0.01794 0.40892
462 2IOR ADP 0.047 0.40822
463 3CL5 SIO 0.04956 0.40814
464 1TQP ATP 0.008964 0.40801
465 2NZ2 CIR 0.04768 0.40787
466 4O9S 2RY 0.009037 0.40786
467 2W58 ADP 0.04814 0.40753
468 3IWD M2T 0.04822 0.40735
469 2B9H ADP 0.000006229 0.40684
470 4NM5 ADP 0.00002181 0.40656
471 4NM5 ADP 0.00002181 0.40656
472 4IJP 1EH 0.00001068 0.40639
473 4FE2 AIR 0.03726 0.40627
474 3ACL 3F1 0.02386 0.40608
475 3TY5 ADP 0.02772 0.40608
476 2Z49 AMG 0.04355 0.40593
477 1XPJ TLA 0.04841 0.40579
478 2Q7D ANP 0.01018 0.40561
479 1D2S DHT 0.02445 0.40556
480 2IO8 ADP 0.01077 0.40456
481 2XCM ADP 0.02976 0.40453
482 4UAL 3FV 0.000006235 0.40431
483 1UH4 BGC BGC GLC 0.03013 0.40426
484 2ORO 228 0.02617 0.40412
485 3A8W ATP 0.00000436 0.40396
486 3UUA 0CZ 0.03071 0.40385
487 3UUA 0CZ 0.03071 0.40385
488 3RWP ABQ 0.0000002047 0.40331
489 3RWP ABQ 0.0000002047 0.40331
490 4A7W GTP 0.04764 0.40325
491 4IJP 1EH 0.00001653 0.4032
492 3A8W ATP 0.00000493 0.40315
493 3A8W ATP 0.00000493 0.40315
494 2XCM ADP 0.03207 0.4029
495 3C0G 3AM 0.0000003675 0.40253
496 3R0T FU9 0.000006195 0.40225
497 5FIV 3TL 0.03313 0.40219
498 4IAW LIZ 0.04471 0.40209
499 3FC2 IBI 0.0000007616 0.40206
500 4ORK GDP 0.02938 0.40165
501 4R29 SAM 0.04571 0.40158
502 1RJW ETF 0.04607 0.40088
503 3SLS 77D 0.03539 0.40074
504 4MG7 27H 0.02694 0.40046
505 4O9S 2RY 0.01019 0.40041
506 4O9S 2RY 0.01019 0.40041
507 4R29 SAM 0.04875 0.40009
Pocket No.: 2; Query (leader) PDB : 3KF4; Ligand: B90; Similar sites found: 602
This union binding pocket(no: 2) in the query (biounit: 3kf4.bio1) has 43 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 4X2K 3WO 0.000000000005768 0.89425
2 4X2J 3WN 0.000000000005768 0.89425
3 3ZOS 0LI 0.0000000001482 0.83625
4 4X0M 3WA 0.000000002852 0.83344
5 4CNH 3U9 0.000000001147 0.80306
6 3BU5 ATP 0.0000000004086 0.77951
7 3ZOS 0LI 0.00000000001219 0.77191
8 4KNB 1RU 0.00000000223 0.76483
9 4KNB 1RU 0.000000002531 0.76208
10 4CFU 2WC 0.000000004432 0.7608
11 4KBC 1QJ 0.000000005769 0.75495
12 4KBC 1QJ 0.000000005769 0.75495
13 4DCE 0JF 0.0000000005338 0.75408
14 4KNB 1RU 0.000000007391 0.74945
15 2ZV2 609 0.00000001241 0.74897
16 1VJY 460 0.00000000006875 0.74896
17 4KNB 1RU 0.000000005047 0.74709
18 4DCE 0JF 0.0000000004913 0.74645
19 2QLU ADE 0.0000001102 0.74633
20 2OIC STU 0.000000006629 0.74117
21 4CNH 3U9 0.000000002764 0.73967
22 2OIC STU 0.00000001174 0.73916
23 4C58 824 0.000000004539 0.7391
24 2EVA ADN 0.00000000004275 0.73347
25 2O2U 738 0.00000001159 0.72903
26 2NRY STU 0.000000008163 0.72662
27 2V7O DRN 0.00000005379 0.7266
28 4CD0 AWJ 0.000000001972 0.71912
29 3H9R TAK 0.00000007448 0.71903
30 4CFU 2WC 0.00000002147 0.71563
31 2QU6 857 0.0000000007432 0.71311
32 2NRU T12 0.00000001542 0.71309
33 2P2I 608 0.000000001354 0.7098
34 4OAC ADP 0.00000001307 0.7073
35 4BCN T9N 0.00000003202 0.70695
36 2OIC STU 0.00000005051 0.70677
37 2VN9 GVD 0.0000002041 0.70652
38 4LOO SB4 0.00000001387 0.70605
39 4KBC 1QJ 0.00000005362 0.70545
40 2J7T 274 0.000000000236 0.70369
41 2P2I 608 0.000000001956 0.70282
42 2OIC STU 0.00000006392 0.70154
43 2NRY STU 0.00000002706 0.70112
44 3UZP 0CK 0.00000001765 0.70104
45 1O9U ADZ 0.0000003184 0.70022
46 4BCN T9N 0.00000007934 0.69675
47 2VN9 GVD 0.0000002046 0.69554
48 4OA2 ADP 0.0000000161 0.69419
49 2NRU T12 0.00000001734 0.69267
50 2NRY STU 0.00000004128 0.69214
51 2F2U M77 0.0000001556 0.69154
52 3M2W L8I 0.0000001045 0.69063
53 2F2U M77 0.0000001655 0.69013
54 4F9B 0SY 0.0000005677 0.68735
55 4KBA 1QM 0.0000001289 0.68597
56 2NRY STU 0.00000008483 0.68579
57 4F9B 0SY 0.0000006201 0.68511
58 2QU6 857 0.000000007612 0.68464
59 2G30 ALA ALA PHE 0.000001745 0.68374
60 2J51 DKI 0.00000006758 0.68166
61 4GRB 0XG 0.0000002648 0.6794