Receptor
PDB id Resolution Class Description Source Keywords
2XCK 2.3 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF PDK1 IN COMPLEX WITH A PYRAZOLOQUINAZOLINE INHIBITOR HOMO SAPIENS PI3-KINASE SIGNALLING TRANSFERASE ATP-BINDING SERINE/THREONINE-PROTEIN KINASE
Ref.: STRUCTURE-BASED OPTIMIZATION OF POTENT PDK1 INHIBIT BIOORG.MED.CHEM.LETT. V. 20 4095 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:1361;
A:1362;
A:1363;
A:1365;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MH4 A:1360;
Valid;
none;
ic50 = 713 nM
523.632 C29 H33 N9 O Cc1cc...
SO4 A:1368;
A:1369;
A:1370;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3RWP 1.92 Å EC: 2.7.11.1 DISCOVERY OF A NOVEL, POTENT AND SELECTIVE INHIBITOR OF 3- PHOSPHOINOSITIDE DEPENDENT KINASE (PDK1) HOMO SAPIENS KINASE DOMAIN TRANSFERASE PHOSPHOSERINE: SEP TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: DISCOVERY OF NOVEL, POTENT, AND SELECTIVE INHIBITOR 3-PHOSPHOINOSITIDE-DEPENDENT KINASE (PDK1). J.MED.CHEM. V. 54 8490 2011
Members (45)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 125 families.
1 2BIY - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 1UU9 ic50 = 3.8 uM BI3 C23 H20 N4 O2 c1ccc2c(c1....
3 5LVO - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 4XX9 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
5 2XCK ic50 = 713 nM MH4 C29 H33 N9 O Cc1cc(ccn1....
6 3QD4 ic50 = 0.00000001 M 3Q6 C22 H30 N8 O2 C[C@@H]1C[....
7 3RCJ ic50 = 0.8 uM 3RC C16 H13 N5 c1ccc(cc1)....
8 2PE0 - 39Z C14 H12 N2 O2 CC(c1ccc[n....
9 4CT2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
10 5ACK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
11 3HRC - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
12 5LVM - ADE C5 H5 N5 c1[nH]c2c(....
13 5MRD ic50 = 36.4 uM S26 C18 H13 Cl N2 O4 S2 CCOC(=O)C1....
14 3ION ic50 = 8 nM 8H1 C28 H27 N5 O3 COc1cc2c3c....
15 1UU7 ic50 = 14 uM BI2 C27 H26 N4 O2 C[N@@]1CCC....
16 3HRF Kd = 10.3 uM P47 C17 H15 Cl O2 c1ccc(cc1)....
17 3QCS ic50 = 0.00000001 M 3Q1 C15 H17 N7 O c1cc2c(cc1....
18 1H1W - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
19 4AW1 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
20 2PE2 - 464 C28 H30 N6 O3 c1cc(cc(c1....
21 3H9O ic50 = 70 nM 9BD C19 H19 N5 O3 COCCOc1cc2....
22 3QD3 ic50 = 0.00000001 M 3Q5 C22 H30 N8 O2 C[C@H]1CC[....
23 1OKY ic50 = 6.5 nM STU C28 H26 N4 O3 C[C@@]12[C....
24 3IOP ic50 = 17 nM 8I1 C28 H27 N5 O3 COc1cc2c3c....
25 2PE1 ic50 = 6 nM 517 C15 H14 N4 O2 CC(c1ccc[n....
26 3RWP Ki = 0.6 nM ABQ C24 H24 F N7 O2 CC(C)n1cc(....
27 3NAX - MP7 C28 H22 F2 N4 O4 c1ccc(cc1)....
28 3QCQ ic50 = 0.00000001 M 3Q0 C13 H15 N7 CCNc1cc(nc....
29 4A06 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
30 1Z5M ic50 = 30 nM LI8 C23 H31 Br N8 O3 CC(C)(C(=O....
31 5HKM ic50 = 0.013 uM 61Y C16 H15 N7 CCc1cc(nc(....
32 3QD0 ic50 = 0.00000001 M 3Q4 C24 H26 N8 O C[C@@H]1CC....
33 3ORZ - BI4 C27 H26 N4 O2 C[N@]1CCC[....
34 5LVN Kd = 20 uM ADN C10 H13 N5 O4 c1nc(c2c(n....
35 2XCH ic50 = 374 nM CKG C22 H25 N7 O c1c2c(nc(n....
36 4AW0 - MJF C18 H15 Cl O5 c1ccc(cc1)....
37 3OTU - BI4 C27 H26 N4 O2 C[N@]1CCC[....
38 3QCX ic50 = 0.00000001 M 3Q2 C16 H19 N7 O C[C@@H]1CO....
39 1UU3 ic50 = 0.75 uM LY4 C28 H28 N4 O3 CN(C)C[C@@....
40 5LVL Kd = 1.25 uM 537 C14 H8 N2 O c1ccc2c(c1....
41 3QC4 ic50 = 0.002 uM MP7 C28 H22 F2 N4 O4 c1ccc(cc1)....
42 3QCY ic50 = 0.00000001 M 3Q3 C22 H22 N8 O2 c1ccc(cc1)....
43 1UU8 ic50 = 9 uM BI1 C25 H24 N4 O2 CN(C)CCCn1....
44 4CT1 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
45 4A07 - AZ7 C17 H13 Cl3 N2 O2 c1cc(ccc1[....
70% Homology Family (45)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 95 families.
1 2BIY - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 1UU9 ic50 = 3.8 uM BI3 C23 H20 N4 O2 c1ccc2c(c1....
3 5LVO - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 4XX9 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
5 2XCK ic50 = 713 nM MH4 C29 H33 N9 O Cc1cc(ccn1....
6 3QD4 ic50 = 0.00000001 M 3Q6 C22 H30 N8 O2 C[C@@H]1C[....
7 3RCJ ic50 = 0.8 uM 3RC C16 H13 N5 c1ccc(cc1)....
8 2PE0 - 39Z C14 H12 N2 O2 CC(c1ccc[n....
9 4CT2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
10 5ACK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
11 3HRC - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
12 5LVM - ADE C5 H5 N5 c1[nH]c2c(....
13 5MRD ic50 = 36.4 uM S26 C18 H13 Cl N2 O4 S2 CCOC(=O)C1....
14 3ION ic50 = 8 nM 8H1 C28 H27 N5 O3 COc1cc2c3c....
15 1UU7 ic50 = 14 uM BI2 C27 H26 N4 O2 C[N@@]1CCC....
16 3HRF Kd = 10.3 uM P47 C17 H15 Cl O2 c1ccc(cc1)....
17 3QCS ic50 = 0.00000001 M 3Q1 C15 H17 N7 O c1cc2c(cc1....
18 1H1W - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
19 4AW1 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
20 2PE2 - 464 C28 H30 N6 O3 c1cc(cc(c1....
21 3H9O ic50 = 70 nM 9BD C19 H19 N5 O3 COCCOc1cc2....
22 3QD3 ic50 = 0.00000001 M 3Q5 C22 H30 N8 O2 C[C@H]1CC[....
23 1OKY ic50 = 6.5 nM STU C28 H26 N4 O3 C[C@@]12[C....
24 3IOP ic50 = 17 nM 8I1 C28 H27 N5 O3 COc1cc2c3c....
25 2PE1 ic50 = 6 nM 517 C15 H14 N4 O2 CC(c1ccc[n....
26 3RWP Ki = 0.6 nM ABQ C24 H24 F N7 O2 CC(C)n1cc(....
27 3NAX - MP7 C28 H22 F2 N4 O4 c1ccc(cc1)....
28 3QCQ ic50 = 0.00000001 M 3Q0 C13 H15 N7 CCNc1cc(nc....
29 4A06 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
30 1Z5M ic50 = 30 nM LI8 C23 H31 Br N8 O3 CC(C)(C(=O....
31 5HKM ic50 = 0.013 uM 61Y C16 H15 N7 CCc1cc(nc(....
32 3QD0 ic50 = 0.00000001 M 3Q4 C24 H26 N8 O C[C@@H]1CC....
33 3ORZ - BI4 C27 H26 N4 O2 C[N@]1CCC[....
34 5LVN Kd = 20 uM ADN C10 H13 N5 O4 c1nc(c2c(n....
35 2XCH ic50 = 374 nM CKG C22 H25 N7 O c1c2c(nc(n....
36 4AW0 - MJF C18 H15 Cl O5 c1ccc(cc1)....
37 3OTU - BI4 C27 H26 N4 O2 C[N@]1CCC[....
38 3QCX ic50 = 0.00000001 M 3Q2 C16 H19 N7 O C[C@@H]1CO....
39 1UU3 ic50 = 0.75 uM LY4 C28 H28 N4 O3 CN(C)C[C@@....
40 5LVL Kd = 1.25 uM 537 C14 H8 N2 O c1ccc2c(c1....
41 3QC4 ic50 = 0.002 uM MP7 C28 H22 F2 N4 O4 c1ccc(cc1)....
42 3QCY ic50 = 0.00000001 M 3Q3 C22 H22 N8 O2 c1ccc(cc1)....
43 1UU8 ic50 = 9 uM BI1 C25 H24 N4 O2 CN(C)CCCn1....
44 4CT1 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
45 4A07 - AZ7 C17 H13 Cl3 N2 O2 c1cc(ccc1[....
50% Homology Family (184)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 63 families.
1 2YM8 ic50 = 0.013 uM YM8 C19 H19 Cl N6 O C[C@H](CN(....
2 5OPU ic50 = 0.1237 uM A3K C15 H12 N4 Cc1cccc(c1....
3 5OP4 ic50 = 0.4476 uM A0T C19 H21 F4 N5 O3 CCNc1c(cnc....
4 2CGW ic50 = 17.3 uM 3C3 C9 H15 N9 O2 CCCn1c(nc(....
5 3F9N ic50 = 1.3 uM 38M C29 H35 Cl N4 O2 S CCCC[C@@H]....
6 4JIK ic50 = 0.039 uM 1KO C18 H19 Cl N6 O c1cc(ccc1c....
7 4QYH ic50 = 0.0013 uM 3DX C22 H20 N6 CN1CCN(CC1....
8 2BRB Ki = 13.7 uM PFQ C20 H17 N3 O2 c1ccc(cc1)....
9 3PA3 ic50 = 1 nM C70 C18 H18 Cl N5 O S c1cc(ccc1c....
10 5OQ6 ic50 = 0.0828 uM 4K4 C31 H38 N8 O3 CN1CCN(CC1....
11 6FCF ic50 = 0.006 uM D58 C20 H22 N4 O S C[C@@H]1[C....
12 2YER ic50 = 0.02 uM TQ1 C15 H12 N4 O2 c1cc([nH]c....
13 2E9O ic50 = 20 nM A58 C25 H27 N3 O2 CC1CCC(CC1....
14 5OPB ic50 = 0.0577 uM A1N C21 H25 N5 O2 C[C@@H]1CN....
15 2WMQ - ZYQ C9 H11 N3 O2 S CC(=O)Nc1n....
16 2BRO ic50 = 1.4 uM DF2 C21 H20 N4 O2 c1ccc(cc1)....
17 2QHN ic50 = 980 nM 582 C13 H13 N3 O CCN1c2cccc....
18 4RVM ic50 = 1 nM 3X7 C23 H21 N5 c1cc(ccc1C....
19 5DLS ic50 = 4.4 nM 5CV C31 H34 N6 O3 CC(C)(CN(C....
20 3TKI ic50 = 0.05 nM S25 C20 H23 N7 O2 S c1cnc(cc1N....
21 2YM5 ic50 = 0.43 uM YM5 C18 H21 N5 O2 c1cc(cc(c1....
22 4HYH ic50 = 1 nM 1AM C22 H22 N6 O3 S COc1ccc2c(....
23 5OPV ic50 = 0.1203 uM A3H C19 H16 N6 Cc1cccc(c1....
24 5OOT ic50 = 0.0681 uM 4K4 C31 H38 N8 O3 CN1CCN(CC1....
25 1NVS Ki = 15 nM UCM C24 H15 N3 O3 c1ccc2c(c1....
26 2YDK ic50 = 0.007 uM YDK C17 H20 N4 O2 S c1ccc(cc1)....
27 3OT3 ic50 = 0.005 uM 22K C16 H20 Br N7 Cn1cc(cn1)....
28 2HXQ ic50 = 144 nM 373 C24 H26 N4 O c1ccc2c(c1....
29 2QHM ic50 = 660 nM 7CS C16 H19 N3 O2 CN1[C@H]2C....
30 2BRH ic50 = 22 uM DFW C20 H15 N3 O3 c1ccc(cc1)....
31 2R0U ic50 = 1 nM M54 C25 H22 N4 O2 c1cc(cc(c1....
32 1NVR Ki = 7.8 nM STU C28 H26 N4 O3 C[C@@]12[C....
33 3OT8 ic50 = 0.009 uM MI5 C19 H22 N8 S Cc1cc(sn1)....
34 2YM4 ic50 = 1.5 uM 4YM C21 H22 N6 O3 CCOC(=O)c1....
35 4HYI ic50 = 2 nM 1AO C21 H20 N6 O S c1ccc2c(c1....
36 4RVL ic50 = 41.7 nM 3XL C17 H10 N4 O c1ccc(c(c1....
37 5JQ5 Kd = 2341 nM I74 C22 H30 N6 O CC(C)c1cnn....
38 2C6O - 4SP C18 H22 N6 O3 S c1cc(ccc1N....
39 1V1K Ki = 35 uM 3FP C22 H23 F4 N5 O2 CN(C)C[C@H....
40 2VTJ ic50 = 1.9 uM LZ4 C10 H9 Cl N4 O2 S c1cc(ccc1N....
41 3EZV - EZV C25 H25 N7 CN1CCN(CC1....
42 3PXZ Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
43 1W0X - OLO C15 H18 N6 O Cn1cnc2c1n....
44 2XMY Ki = 0.11 nM CDK C18 H21 N5 O4 S2 CC1=C(SC(=....
45 2UZO ic50 = 18 uM C62 C14 H10 N2 O5 S2 c1cc(ccc1c....
46 1KE7 ic50 = 8.9 nM LS3 C20 H15 N3 O4 S c1cc2c(cc1....
47 1DM2 - HMD C11 H10 Br N5 O2 C1CNC(=O)C....
48 1DI8 ic50 = 1 uM DTQ C16 H15 N3 O3 COc1cc2c(c....
49 5JQ8 - I73 C22 H30 N6 O CC(C)c1cnn....
50 6Q4H - HGH C13 H11 N5 O3 c1cc(cc(c1....
51 1GIJ - 2PU C19 H22 N6 O2 c1cc2c(c(c....
52 2R3P ic50 = 900 nM 3SC C19 H12 Cl2 N6 S c1cc(c(c(c....
53 1KE8 ic50 = 1000 nM LS4 C18 H14 N4 O3 S2 c1ccc2c(c1....
54 2C6I ic50 = 11 uM DT1 C18 H22 N6 O3 S c1cc(ccc1N....
55 1PXP Ki ~ 0.22 uM CK8 C17 H19 N5 S Cc1c(sc(n1....
56 6Q3C - BYZ C3 H3 Br N2 c1c(cn[nH]....
57 2UZN ic50 = 0.03 uM C96 C15 H13 N3 O4 S2 [H]/N=C/1N....
58 2B55 ic50 = 96 nM D31 C24 H31 N5 O2 c1cc-2c(c(....
59 5K4J - 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
60 3PJ8 - 404 C19 H26 N6 O CC[C@H](CO....
61 3LFQ - A28 C17 H15 F2 N3 O CCCC(=O)Nc....
62 2W05 ic50 = 0.001 uM FRT C20 H26 N6 O3 S Cc1ncc(n1C....
63 2XNB Ki = 149 nM Y8L C19 H22 N6 O S CC1=C(SC(=....
64 1HCK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
65 5IEX - 6AF C17 H21 Br N4 O3 S C[C@H]([C@....
66 2R3H ic50 = 20000 nM SCE C13 H13 N5 Cc1cnc2n1c....
67 5LI9 - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
68 3A8W - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
69 2F2U - M77 C14 H17 N3 O2 S c1cc2cnccc....
70 3OWL ic50 = 0.67 uM 19E C16 H11 Cl N2 O Cc1cnc(c2c....
71 5OYF - B4Q C25 H27 N3 CCc1ccccc1....
72 5H8G ic50 < 0.003 uM 5Y4 C23 H29 N9 O CC(=O)Nc1c....
73 5OS7 - A8Q C16 H19 Cl N CC(C)c1ccc....
74 5OTZ Kd = 6.5 uM AUT C15 H15 Cl2 N CCc1ccccc1....
75 6HOQ - FER C10 H10 O4 COc1cc(ccc....
76 5OUM - AVK C18 H18 Cl N3 c1ccc(cc1)....
77 5B0X ic50 = 0.02 uM HCK C18 H14 N2 O4 S COc1ccc(cc....
78 5MO8 Kd = 1.64 uM C98 C26 H26 Cl N3 O4 c1ccc(cc1)....
79 3R1N - 05B C22 H21 N5 O3 c1cc2c(cc1....
80 3BWJ ic50 = 2.6 uM ARX C28 H47 N15 O7 [H]/N=C(N)....
81 3AGL Ki = 16 nM A03 C37 H63 N17 O9 [H]/N=C(N)....
82 1RE8 Ki = 0.3 nM BD2 C27 H26 N2 O6 c1ccc(c(c1....
83 1SZM ic50 = 6.35 uM BI4 C27 H26 N4 O2 C[N@]1CCC[....
84 1REJ Ki = 5 nM B1L C20 H22 N2 O5 c1cc(ccc1C....
85 2Z7Q - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
86 1MQ4 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
87 6C2R Ki = 0.8 nM EG7 C24 H26 Cl F2 N5 O2 Cc1cc(n[nH....
88 5EW9 Ki < 0.01 nM 5VC C22 H21 Cl F N3 O3 S c1cc(nc(c1....
89 5ORY ic50 = 407 uM AY4 C9 H6 F2 N2 O c1c[nH]nc1....
90 4CEG - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
91 5ORV Kd = 1297 uM A65 C6 H9 N O S3 CSc1c(c(sn....
92 5OS6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
93 3DJ6 - AK6 C25 H24 N4 O3 S COc1ccc(cc....
94 5OSF - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
95 2WQE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
96 6CPF - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
97 6R4C - JRQ C16 H22 N2 O3 CCOC(=O)C[....
98 3FDN ic50 = 0.033 uM MMH C21 H22 N6 O3 Cc1c(c([nH....
99 3KXH - K66 C11 H9 Br4 N3 O2 CN(C)c1nc2....
100 4DGM ic50 = 1.2 uM AGI C15 H10 O5 c1cc(ccc1C....
101 3PVG - K68 C9 H4 Br4 N2 O2 c1nc2c(n1C....
102 1ZOG Ki = 0.07 uM K37 C8 H4 Br4 N2 S CSc1[nH]c2....
103 2PVJ Ki = 0.005 uM P44 C19 H21 N7 c1ccc(cc1)....
104 1P4F - DRG C12 H11 N3 c1ccc-2c(c....
105 4TXC Kd = 0.24 uM 38G C24 H27 N5 O3 CN(C)CCN[C....
106 2YAK ic50 = 2 nM OSV C27 H31 F N4 O3 Ru S4 CC(C)Oc1cc....
107 5AUY ic50 = 1.6 uM MRI C15 H10 O7 c1cc(c(cc1....
108 2HY0 ic50 = 0.65 nM 306 C26 H25 N5 O c1cc2c(cc1....
109 5LVO - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
110 4XX9 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
111 2XCK ic50 = 713 nM MH4 C29 H33 N9 O Cc1cc(ccn1....
112 3QD4 ic50 = 0.00000001 M 3Q6 C22 H30 N8 O2 C[C@@H]1C[....
113 3RCJ ic50 = 0.8 uM 3RC C16 H13 N5 c1ccc(cc1)....
114 2PE0 - 39Z C14 H12 N2 O2 CC(c1ccc[n....
115 4CT2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
116 5ACK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
117 3HRC - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
118 5LVM - ADE C5 H5 N5 c1[nH]c2c(....
119 5MRD ic50 = 36.4 uM S26 C18 H13 Cl N2 O4 S2 CCOC(=O)C1....
120 3ION ic50 = 8 nM 8H1 C28 H27 N5 O3 COc1cc2c3c....
121 1UU7 ic50 = 14 uM BI2 C27 H26 N4 O2 C[N@@]1CCC....
122 3HRF Kd = 10.3 uM P47 C17 H15 Cl O2 c1ccc(cc1)....
123 3QCS ic50 = 0.00000001 M 3Q1 C15 H17 N7 O c1cc2c(cc1....
124 1H1W - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
125 4AW1 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
126 2PE2 - 464 C28 H30 N6 O3 c1cc(cc(c1....
127 3H9O ic50 = 70 nM 9BD C19 H19 N5 O3 COCCOc1cc2....
128 3QD3 ic50 = 0.00000001 M 3Q5 C22 H30 N8 O2 C[C@H]1CC[....
129 1OKY ic50 = 6.5 nM STU C28 H26 N4 O3 C[C@@]12[C....
130 3IOP ic50 = 17 nM 8I1 C28 H27 N5 O3 COc1cc2c3c....
131 2PE1 ic50 = 6 nM 517 C15 H14 N4 O2 CC(c1ccc[n....
132 3RWP Ki = 0.6 nM ABQ C24 H24 F N7 O2 CC(C)n1cc(....
133 3NAX - MP7 C28 H22 F2 N4 O4 c1ccc(cc1)....
134 3QCQ ic50 = 0.00000001 M 3Q0 C13 H15 N7 CCNc1cc(nc....
135 4A06 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
136 2R5T - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
137 2JDO ic50 = 0.23 uM I5S C20 H22 Cl N3 O3 S c1cc2cnccc....
138 1O6K - GLY ARG PRO ARG THR THR SER PHE ALA GLU n/a n/a
139 3E88 Ki = 2 nM G96 C24 H27 N7 O3 CCn1c2cc(n....
140 2UW9 - GVP C20 H20 Cl N3 c1cc(ccc1c....
141 2JDR ic50 = 0.5 nM L20 C24 H23 N5 O Cc1c2cc(cc....
142 3D0E ic50 = 13 nM G93 C21 H27 N7 O3 CCn1c2c(cn....
143 3UBD Kd = 2.9 uM SL0 C25 H24 O12 CC1C(C(C(C....
144 4GUE Kd = 5.8 uM QCT C21 H20 O11 C[C@H]1[C@....
145 3G51 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
146 4NUS ic50 = 0.005 uM 2NK C22 H21 F2 N3 O CN1CCN(CC1....
147 4NW6 ic50 = 0.004 uM 2NS C23 H20 N4 O4 COc1cc(cc(....
148 4NW5 ic50 = 0.02 uM 2NR C23 H21 F N2 O5 COc1cccc(c....
149 2W7X ic50 = 138 nM D1A C18 H17 N7 O3 [H]/N=C(N)....
150 4A9U - A9U C27 H28 N4 O2 c1ccc(cc1)....
151 2YCF ic50 = 0.7 nM YCF C19 H24 N10 O3 [H]/N=C(N/....
152 4BDI ic50 = 227.7 uM HAU C14 H19 N3 O2 Cc1ccc(nc1....
153 2YCR ic50 = 69.6 nM HCW C23 H28 N10 O C/C(=NNC1=....
154 2WTJ ic50 = 0.7 uM WTJ C16 H20 N4 O3 S CN(C)CCNC(....
155 4BDB ic50 = 85.6 uM ODO C8 H9 N O3 C/C(=NO)/c....
156 2YIT ic50 = 0.29 nM YIT C21 H24 N6 O2 CCC/C(=NNC....
157 2W0J ic50 = 240 nM ZAT C19 H24 N10 O [H]/N=C(N)....
158 6CCY ic50 = 0.003 uM EX4 C29 H33 F4 N7 O C[C@@H]1CC....
159 3QKK - SMH C28 H38 N2 O7 S CCOCCN(C[C....
160 6NPZ - GLY ARG PRO ARG THR THR ZXW PHE ALA GLU n/a n/a
161 4EKL ic50 = 5 nM 0RF C24 H32 Cl N5 O2 C[C@@H]1C[....
162 3CQW ic50 = 42 nM CQW C12 H11 Cl N6 c1c(c2c([n....
163 4GV1 ic50 = 3 nM 0XZ C21 H25 Cl N6 O2 c1cc(ccc1[....
164 3MVH ic50 = 0.5 nM WFE C20 H22 F2 N6 O CCc1c[nH]c....
165 3MV5 ic50 = 180 nM XFE C11 H15 N5 Cc1c[nH]c2....
166 3QKL - SMR C29 H40 N4 O5 S CCOCC[N@@]....
167 5OTF - AQ5 C20 H24 N6 c1cnc2c(c1....
168 3TKU ic50 = 1.92 uM M77 C14 H17 N3 O2 S c1cc2cnccc....
169 3V8S ic50 = 0.65 uM 0HD C16 H16 N4 O c1ccc(cc1)....
170 4OTH ic50 = 9 nM DRN C25 H23 N5 O2 S [H]/N=C(/N....
171 5OOI - 9YE C23 H25 N O3 CC(C)n1c2c....
172 3A62 - STU C28 H26 N4 O3 C[C@@]12[C....
173 3WF9 ic50 = 567 nM FS7 C24 H25 N3 O5 S C[C@H]1CCc....
174 3WF8 ic50 = 232 nM F76 C23 H23 N3 O5 S c1ccc2c(c1....
175 4L3L - 5FI C19 H21 F3 N6 CCc1cncnc1....
176 3WE4 ic50 = 15 nM 5FI C19 H21 F3 N6 CCc1cncnc1....
177 3WF5 ic50 = 81 nM FZ8 C17 H17 N7 c1ccc2c(c1....
178 6C0T ic50 = 43 nM EE4 C30 H30 F N5 O5 CCCOc1ccc(....
179 6BXI - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
180 5F9E ic50 = 0.46 nM 5VS C23 H21 N5 O2 CC1(NC(=O)....
181 1XJD Ki = 0.33 nM STU C28 H26 N4 O3 C[C@@]12[C....
182 3TXO ic50 = 9 nM 07U C17 H19 N5 CC(C)(CNc1....
183 1V0P ic50 = 0.13 uM PVB C20 H25 Cl N6 O3 CC(C)[C@H]....
184 1V0O ic50 = 5.5 uM INR C16 H10 N2 O5 S c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MH4; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 MH4 1 1
2 C5N 0.515385 0.863014
3 071 0.508333 0.861111
4 P48 0.483051 0.882353
5 937 0.411765 0.765432
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3RWP; Ligand: ABQ; Similar sites found with APoc: 86
This union binding pocket(no: 1) in the query (biounit: 3rwp.bio2) has 77 residues
No: Leader PDB Ligand Sequence Similarity
1 4OAV ACP 7.71704
2 4OAV ACP 7.71704
3 4O1P ANP 8.03859
4 4O1P ANP 8.03859
5 4O1P ANP 8.03859
6 4O1P ANP 8.03859
7 6FYL 3NG 20.2572
8 6FYV 3NG 28.6174
9 4GJ3 0XP 29.1391
10 5X8I SQZ 29.2605
11 5X8I SQZ 29.2605
12 5DBX ANP 29.9035
13 3LXN MI1 29.9035
14 5DBX ANP 29.9035
15 4QTB 38Z 29.9035
16 4H3P ANP 30.2251
17 4H3P ANP 30.2251
18 4E1Z 0MX 30.2405
19 5WNL STU 30.5466
20 5WNL STU 30.5466
21 6JKM ADP 30.5466
22 4K33 ACP 31.1897
23 6K0J CQO 31.5113
24 5Y86 HRM 32.4759
25 2WU6 DKI 32.4759
26 2Y6O 1N1 32.9897
27 5MJA 7O3 33.4426
28 5MJA 7O3 33.4426
29 3PLS ANP 33.557
30 3RI1 3RH 33.7621
31 2PVF ACP 34.0836
32 3SRV S19 34.296
33 3SRV S19 34.296
34 3GQI ACP 34.4051
35 3HMO STU 34.4051
36 3HMO STU 34.4051
37 1U5R ATP 34.7267
38 1U5R ATP 34.7267
39 1U5R ATP 34.7267
40 1U59 STU 35.5401
41 2A19 ANP 35.5634
42 2X2M X2M 35.6913
43 2X2M X2M 35.6913
44 6N33 622 36.6559
45 3BU5 ATP 38.2353
46 1IR3 ANP 38.2353
47 4BHN BH9 40.5145
48 1BYG STU 40.6475
49 6K3L 3NG 40.8284
50 6JQR C6F 41.4791
51 3IGO ANP 41.4791
52 4YZC STU 41.8006
53 4YZC STU 41.8006
54 2B9I ADP 41.8006
55 2B9H ADP 41.8006
56 2B9J ADP 41.8006
57 1UNH IXM 42.4658
58 1UNH IXM 42.4658
59 3O0G 3O0 42.4658
60 3PTG 932 42.7653
61 4UX9 ANP 43.0868
62 4UX9 ANP 43.0868
63 4UX9 ANP 43.0868
64 6CMJ F6J 43.0868
65 6CMJ F6J 43.0868
66 4CFU 2WC 43.2343
67 4CFU 2WC 43.2343
68 6GUE FB8 43.3775
69 6GUE FB8 43.3775
70 2V7O DRN 43.4084
71 4BCM T7Z 43.5216
72 4BCQ TJF 43.5216
73 4BCN T9N 43.6667
74 4BCN T9N 43.6667
75 5LMK 6ZK 44.1077
76 5HQ0 LZ9 44.3709
77 2VN9 GVD 45.1827
78 2VN9 GVD 45.1827
79 2ZV2 609 45.302
80 2F57 23D 45.3376
81 6HK4 G8E 45.6592
82 4NM5 ADP 45.9807
83 4NM5 ADP 45.9807
84 1PHK ATP 48.3221
85 4L9I 8PR 48.8746
86 4L9I 8PR 48.8746
Pocket No.: 2; Query (leader) PDB : 3RWP; Ligand: ABQ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3rwp.bio2) has 77 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3RWP; Ligand: ABQ; Similar sites found with APoc: 94
This union binding pocket(no: 3) in the query (biounit: 3rwp.bio1) has 77 residues
No: Leader PDB Ligand Sequence Similarity
1 4OAV ACP 7.71704
2 4OAV ACP 7.71704
3 4O1P ANP 8.03859
4 4O1P ANP 8.03859
5 4O1P ANP 8.03859
6 4O1P ANP 8.03859
7 6FYL 3NG 20.2572
8 6FYV 3NG 28.6174
9 4GJ3 0XP 29.1391
10 5X8I SQZ 29.2605
11 5X8I SQZ 29.2605
12 5DBX ANP 29.9035
13 3LXN MI1 29.9035
14 5DBX ANP 29.9035
15 4QTB 38Z 29.9035
16 4H3P ANP 30.2251
17 4H3P ANP 30.2251
18 4E1Z 0MX 30.2405
19 5WNL STU 30.5466
20 5WNL STU 30.5466
21 6JKM ADP 30.5466
22 2CSN CKI 30.9764
23 4K33 ACP 31.1897
24 6K0J CQO 31.5113
25 5JGA 6KC 32.4759
26 5Y86 HRM 32.4759
27 2WU6 DKI 32.4759
28 2Y6O 1N1 32.9897
29 5MJA 7O3 33.4426
30 5MJA 7O3 33.4426
31 3PLS ANP 33.557
32 3RI1 3RH 33.7621
33 3RI1 3RH 33.7621
34 2PVF ACP 34.0836
35 3SRV S19 34.296
36 3SRV S19 34.296
37 3GQI ACP 34.4051
38 3HMO STU 34.4051
39 3HMO STU 34.4051
40 4EWH T77 34.5455
41 4EWH T77 34.5455
42 1U5R ATP 34.7267
43 1U5R ATP 34.7267
44 1U5R ATP 34.7267
45 1U59 STU 35.5401
46 2A19 ANP 35.5634
47 2X2M X2M 35.6913
48 2X2M X2M 35.6913
49 6N33 622 36.6559
50 6A1G 9OL 37.9421
51 3BU5 ATP 38.2353
52 1IR3 ANP 38.2353
53 4BHN BH9 40.5145
54 1BYG STU 40.6475
55 6K3L 3NG 40.8284
56 6JQR C6F 41.4791
57 5BYZ 4WE 41.4791
58 3IGO ANP 41.4791
59 4YZC STU 41.8006
60 4YZC STU 41.8006
61 2B9I ADP 41.8006
62 2B9H ADP 41.8006
63 2B9J ADP 41.8006
64 1UNH IXM 42.4658
65 1UNH IXM 42.4658
66 3O0G 3O0 42.4658
67 3PTG 932 42.7653
68 4UX9 ANP 43.0868
69 4UX9 ANP 43.0868
70 4UX9 ANP 43.0868
71 6CMJ F6J 43.0868
72 6CMJ F6J 43.0868
73 4CFU 2WC 43.2343
74 4CFU 2WC 43.2343
75 6GUE FB8 43.3775
76 6GUE FB8 43.3775
77 2V7O DRN 43.4084
78 4BCM T7Z 43.5216
79 4BCQ TJF 43.5216
80 4BCN T9N 43.6667
81 4BCN T9N 43.6667
82 5LMK 6ZK 44.1077
83 5HQ0 LZ9 44.3709
84 2VN9 GVD 45.1827
85 2VN9 GVD 45.1827
86 2ZV2 609 45.302
87 2F57 23D 45.3376
88 6HK4 G8E 45.6592
89 4NM5 ADP 45.9807
90 4NM5 ADP 45.9807
91 2JLD AG1 45.9807
92 1PHK ATP 48.3221
93 4L9I 8PR 48.8746
94 4L9I 8PR 48.8746
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