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Receptor
PDB id Resolution Class Description Source Keywords
3H9O 2.3 Å EC: 2.7.11.1 PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1 (PDK-1) IN COMPLEX WITH COMPOUND 9 HOMO SAPIENS PDK-1 KINASE PROTEIN STRUCTURE X-RAY CRYSATLLOGRAPHY ALTERNATIVE SPLICING ATP-BINDING CYTOPLASM MEMBRANE NUCLEOTIDE-BINDING PHOSPHOPROTEIN SERINE/THREONINE- PROTEIN KINASE TRANSFERASE
Ref.: BENZO[C][2,7]NAPHTHYRIDINES AS INHIBITORS OF PDK-1 BIOORG.MED.CHEM.LETT. V. 19 5225 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
9BD A:1;
Valid;
none;
ic50 = 70 nM
365.386 C19 H19 N5 O3 COCCO...
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 117 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 91 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 (199)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 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 1GIJ - 2PU C19 H22 N6 O2 c1cc2c(c(c....
51 2R3P ic50 = 900 nM 3SC C19 H12 Cl2 N6 S c1cc(c(c(c....
52 1KE8 ic50 = 1000 nM LS4 C18 H14 N4 O3 S2 c1ccc2c(c1....
53 2C6I ic50 = 11 uM DT1 C18 H22 N6 O3 S c1cc(ccc1N....
54 1PXP Ki ~ 0.22 uM CK8 C17 H19 N5 S Cc1c(sc(n1....
55 2UZN ic50 = 0.03 uM C96 C15 H13 N3 O4 S2 [H]/N=C/1N....
56 2B55 ic50 = 96 nM D31 C24 H31 N5 O2 c1cc-2c(c(....
57 5K4J - 6QB C21 H18 Cl F N6 O2 Cn1c(ccn1)....
58 3PJ8 - 404 C19 H26 N6 O CC[C@H](CO....
59 3LFQ - A28 C17 H15 F2 N3 O CCCC(=O)Nc....
60 2W05 ic50 = 0.001 uM FRT C20 H26 N6 O3 S Cc1ncc(n1C....
61 2XNB Ki = 149 nM Y8L C19 H22 N6 O S CC1=C(SC(=....
62 1HCK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
63 5IEX - 6AF C17 H21 Br N4 O3 S C[C@H]([C@....
64 2R3H ic50 = 20000 nM SCE C13 H13 N5 Cc1cnc2n1c....
65 4O0X Ki = 0.068 uM 2OQ C19 H20 N6 O Cc1nc2ccc(....
66 4O0Y Ki = 0.06 uM 2OO C17 H19 N7 O CCNc1nc2cc....
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 5OUM - AVK C18 H18 Cl N3 c1ccc(cc1)....
76 5B0X ic50 = 0.02 uM HCK C18 H14 N2 O4 S COc1ccc(cc....
77 5MO8 Kd = 1.64 uM C98 C26 H26 Cl N3 O4 c1ccc(cc1)....
78 3R1N - 05B C22 H21 N5 O3 c1cc2c(cc1....
79 3BWJ ic50 = 2.6 uM ARX C28 H47 N15 O7 [H]/N=C(N)....
80 3AGL Ki = 16 nM A03 C37 H63 N17 O9 [H]/N=C(N)....
81 1RE8 Ki = 0.3 nM BD2 C27 H26 N2 O6 c1ccc(c(c1....
82 1SZM ic50 = 6.35 uM BI4 C27 H26 N4 O2 C[N@]1CCC[....
83 1REJ Ki = 5 nM B1L C20 H22 N2 O5 c1cc(ccc1C....
84 2Z7Q - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
85 1MQ4 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
86 5EW9 Ki < 0.01 nM 5VC C22 H21 Cl F N3 O3 S c1cc(nc(c1....
87 5ORY ic50 = 407 uM AY4 C9 H6 F2 N2 O c1c[nH]nc1....
88 4CEG - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
89 5ORV Kd = 1297 uM A65 C6 H9 N O S3 CSc1c(c(sn....
90 5OS6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
91 3DJ6 - AK6 C25 H24 N4 O3 S COc1ccc(cc....
92 5OSF - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
93 2WQE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
94 6CPF - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
95 3FDN ic50 = 0.033 uM MMH C21 H22 N6 O3 Cc1c(c([nH....
96 3KXH - K66 C11 H9 Br4 N3 O2 CN(C)c1nc2....
97 4DGM ic50 = 1.2 uM AGI C15 H10 O5 c1cc(ccc1C....
98 3PVG - K68 C9 H4 Br4 N2 O2 c1nc2c(n1C....
99 1ZOG Ki = 0.07 uM K37 C8 H4 Br4 N2 S CSc1[nH]c2....
100 2PVJ Ki = 0.005 uM P44 C19 H21 N7 c1ccc(cc1)....
101 1P4F - DRG C12 H11 N3 c1ccc-2c(c....
102 4TXC Kd = 0.24 uM 38G C24 H27 N5 O3 CN(C)CCN[C....
103 2YAK ic50 = 2 nM OSV C27 H31 F N4 O3 Ru S4 CC(C)Oc1cc....
104 5AUY ic50 = 1.6 uM MRI C15 H10 O7 c1cc(c(cc1....
105 2HY0 ic50 = 0.65 nM 306 C26 H25 N5 O c1cc2c(cc1....
106 5LVO - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
107 4XX9 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
108 2XCK ic50 = 713 nM MH4 C29 H33 N9 O Cc1cc(ccn1....
109 3QD4 ic50 = 0.00000001 M 3Q6 C22 H30 N8 O2 C[C@@H]1C[....
110 3RCJ ic50 = 0.8 uM 3RC C16 H13 N5 c1ccc(cc1)....
111 2PE0 - 39Z C14 H12 N2 O2 CC(c1ccc[n....
112 4CT2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
113 5ACK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
114 3HRC - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
115 5LVM - ADE C5 H5 N5 c1[nH]c2c(....
116 5MRD ic50 = 36.4 uM S26 C18 H13 Cl N2 O4 S2 CCOC(=O)C1....
117 3ION ic50 = 8 nM 8H1 C28 H27 N5 O3 COc1cc2c3c....
118 1UU7 ic50 = 14 uM BI2 C27 H26 N4 O2 C[N@@]1CCC....
119 3HRF Kd = 10.3 uM P47 C17 H15 Cl O2 c1ccc(cc1)....
120 3QCS ic50 = 0.00000001 M 3Q1 C15 H17 N7 O c1cc2c(cc1....
121 1H1W - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
122 4AW1 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
123 2PE2 - 464 C28 H30 N6 O3 c1cc(cc(c1....
124 3H9O ic50 = 70 nM 9BD C19 H19 N5 O3 COCCOc1cc2....
125 3QD3 ic50 = 0.00000001 M 3Q5 C22 H30 N8 O2 C[C@H]1CC[....
126 1OKY ic50 = 6.5 nM STU C28 H26 N4 O3 C[C@@]12[C....
127 3IOP ic50 = 17 nM 8I1 C28 H27 N5 O3 COc1cc2c3c....
128 2PE1 ic50 = 6 nM 517 C15 H14 N4 O2 CC(c1ccc[n....
129 3RWP Ki = 0.6 nM ABQ C24 H24 F N7 O2 CC(C)n1cc(....
130 3NAX - MP7 C28 H22 F2 N4 O4 c1ccc(cc1)....
131 3QCQ ic50 = 0.00000001 M 3Q0 C13 H15 N7 CCNc1cc(nc....
132 4A06 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
133 2R5T - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
134 2JDO ic50 = 0.23 uM I5S C20 H22 Cl N3 O3 S c1cc2cnccc....
135 1O6K - GLY ARG PRO ARG THR THR SER PHE ALA GLU n/a n/a
136 3E88 Ki = 2 nM G96 C24 H27 N7 O3 CCn1c2cc(n....
137 2UW9 - GVP C20 H20 Cl N3 c1cc(ccc1c....
138 2JDR ic50 = 0.5 nM L20 C24 H23 N5 O Cc1c2cc(cc....
139 3D0E ic50 = 13 nM G93 C21 H27 N7 O3 CCn1c2c(cn....
140 4QMX ic50 = 11 uM H8H C27 H32 Cl N5 O5 CN1CCN(CC1....
141 4QMT ic50 = 0.01 uM H1N C29 H32 N4 O3 S CCS(=O)(=O....
142 4QMM ic50 = 0.46 uM 35R C19 H23 N7 O2 c1cc2c(cc1....
143 4QMU ic50 = 1.3 uM SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
144 4W8E - 3JB C20 H17 N7 O2 Cc1nc(no1)....
145 4QMZ ic50 = 0.21 uM B49 C22 H27 F N4 O2 CCN(CC)CCN....
146 3UBD Kd = 2.9 uM SL0 C25 H24 O12 CC1C(C(C(C....
147 4GUE Kd = 5.8 uM QCT C21 H20 O11 C[C@H]1[C@....
148 3G51 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
149 4NUS ic50 = 0.005 uM 2NK C22 H21 F2 N3 O CN1CCN(CC1....
150 4NW6 ic50 = 0.004 uM 2NS C23 H20 N4 O4 COc1cc(cc(....
151 4NW5 ic50 = 0.02 uM 2NR C23 H21 F N2 O5 COc1cccc(c....
152 1U5R - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
153 2W7X ic50 = 138 nM D1A C18 H17 N7 O3 [H]/N=C(N)....
154 4A9U - A9U C27 H28 N4 O2 c1ccc(cc1)....
155 2YCF ic50 = 0.7 nM YCF C19 H24 N10 O3 [H]/N=C(N/....
156 4BDI ic50 = 227.7 uM HAU C14 H19 N3 O2 Cc1ccc(nc1....
157 2YCR ic50 = 69.6 nM HCW C23 H28 N10 O C/C(=NNC1=....
158 2WTJ ic50 = 0.7 uM WTJ C16 H20 N4 O3 S CN(C)CCNC(....
159 4BDB ic50 = 85.6 uM ODO C8 H9 N O3 C/C(=NO)/c....
160 2YIT ic50 = 0.29 nM YIT C21 H24 N6 O2 CCC/C(=NNC....
161 2W0J ic50 = 240 nM ZAT C19 H24 N10 O [H]/N=C(N)....
162 6CCY ic50 = 0.003 uM EX4 C29 H33 F4 N7 O C[C@@H]1CC....
163 3QKK - SMH C28 H38 N2 O7 S CCOCCN(C[C....
164 4EKL ic50 = 5 nM 0RF C24 H32 Cl N5 O2 C[C@@H]1C[....
165 3CQW ic50 = 42 nM CQW C12 H11 Cl N6 c1c(c2c([n....
166 4GV1 ic50 = 3 nM 0XZ C21 H25 Cl N6 O2 c1cc(ccc1[....
167 3MVH ic50 = 0.5 nM WFE C20 H22 F2 N6 O CCc1c[nH]c....
168 3MV5 ic50 = 180 nM XFE C11 H15 N5 Cc1c[nH]c2....
169 3QKL - SMR C29 H40 N4 O5 S CCOCC[N@@]....
170 5DH3 ic50 = 38.1 nM 5BS C17 H16 N6 O3 S2 CN1c2ccsc2....
171 5OTF - AQ5 C20 H24 N6 c1cnc2c(c1....
172 3TKU ic50 = 1.92 uM M77 C14 H17 N3 O2 S c1cc2cnccc....
173 3V8S ic50 = 0.65 uM 0HD C16 H16 N4 O c1ccc(cc1)....
174 4OTH ic50 = 9 nM DRN C25 H23 N5 O2 S [H]/N=C(/N....
175 5OOI - 9YE C23 H25 N O3 CC(C)n1c2c....
176 6CQF ic50 = 0.0045 uM F97 C21 H26 F2 N8 CC(C)n1c2c....
177 3A62 - STU C28 H26 N4 O3 C[C@@]12[C....
178 3WF9 ic50 = 567 nM FS7 C24 H25 N3 O5 S C[C@H]1CCc....
179 3WF8 ic50 = 232 nM F76 C23 H23 N3 O5 S c1ccc2c(c1....
180 4L3L - 5FI C19 H21 F3 N6 CCc1cncnc1....
181 3WE4 ic50 = 15 nM 5FI C19 H21 F3 N6 CCc1cncnc1....
182 3WF5 ic50 = 81 nM FZ8 C17 H17 N7 c1ccc2c(c1....
183 3FY0 ic50 = 1090 nM DW1 C23 H13 N3 O4 Ru C1=CC(C=C1....
184 4EQU - G6I C30 H24 F3 N7 O2 Cc1ccc(cc1....
185 4OBQ ic50 = 0.065 uM 2QT C20 H20 F N5 O c1cc2c(cc1....
186 4U43 Kd = 48 uM 3D8 C11 H9 N5 c1cc(cnc1)....
187 4OBP ic50 = 0.017 uM 2QU C12 H8 F N5 c1cc(nc2c1....
188 6C0T ic50 = 43 nM EE4 C30 H30 F N5 O5 CCCOc1ccc(....
189 6BXI - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
190 3DV3 - MEK C18 H18 F3 I N2 O5 c1cc(c(cc1....
191 3EQD - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
192 5F9E ic50 = 0.46 nM 5VS C23 H21 N5 O2 CC1(NC(=O)....
193 1XJD Ki = 0.33 nM STU C28 H26 N4 O3 C[C@@]12[C....
194 5DBX - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
195 3TXO ic50 = 9 nM 07U C17 H19 N5 CC(C)(CNc1....
196 4USF - 6UI C19 H15 N3 O COc1ccc2cc....
197 2J51 - DKI C15 H13 F2 N7 O2 S2 c1cc(c(c(c....
198 1V0P ic50 = 0.13 uM PVB C20 H25 Cl N6 O3 CC(C)[C@H]....
199 1V0O ic50 = 5.5 uM INR C16 H10 N2 O5 S c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 9BD; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 9BD 1 1
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: 670
This union binding pocket(no: 1) in the query (biounit: 3rwp.bio2) has 77 residues
No: Leader PDB Ligand Sequence Similarity
1 1KGI T4A None
2 5URY PAM None
3 1RZX ACE VAL LYS GLU SER LEU VAL None
4 4V2O CLQ None
5 5B09 4MX None
6 1UW1 ADP None
7 5N8V KZZ None
8 1WAP TRP None
9 6E2B PT7 None
10 2J5B TYE 0.96463
11 1F5F DHT 0.97561
12 1KDK DHT 1.12994
13 5VX9 FUC GAL NAG GAL BGC 1.24224
14 1VBH PEP 1.28617
15 5HV7 RBL 1.60772
16 1F9V ADP 1.60772
17 2VPQ ANP 1.60772
18 3PPQ CHT 1.60772
19 4OCT AKG 1.60772
20 1RQH PYR 1.60772
21 1U0A BGC BGC BGC BGC 1.86916
22 2UXI G50 1.90476
23 3TDC 0EU 1.92926
24 5OES ADP 1.92926
25 1OFL NGK GCD 1.92926
26 6DIO CIT 1.92926
27 4XJ6 GH3 1.92926
28 5XLS URA 1.92926
29 4EIL FOL 1.92926
30 5WIU AQD 1.92926
31 1OX5 1PR 1.92926
32 3IS2 FAD 1.94805
33 5C1P ADP 1.96078
34 3D72 FAD 2.01342
35 5DKK FMN 2.06897
36 5MUA GAL 2.0979
37 2GQS ADP 2.1097
38 2GQS C2R 2.1097
39 3NV3 GAL NAG MAN 2.17391
40 1DRV A3D 2.1978
41 1SLT NDG GAL 2.23881
42 3IHG VAK 2.24299
43 3X01 AMP 2.2508
44 5VZ0 ADP 2.2508
45 2QK4 ATP 2.2508
46 1UBY DMA 2.2508
47 2IO8 ADP 2.2508
48 4IA6 EIC 2.2508
49 3C1M ANP 2.2508
50 5A8E XTK 2.2508
51 4JBI NDP 2.2508
52 5J75 6GQ 2.27273
53 6FA4 D1W 2.31214
54 2QL9 CIT 2.31214
55 6ACS CIT 2.32558
56 3P7N FMN 2.32558
57 1XPJ TLA 2.38095
58 2YBQ SAH 2.39726
59 2Q1H AS4 2.4
60 5N2F 8HW 2.41935
61 5OO5 UUA 2.41935
62 2GJ5 VD3 2.46914
63 2CDO GAL AAL GAL AAL GAL AAL 2.5
64 5M42 FMN 2.50896
65 1NBU PH2 2.52101
66 5K2M ADP 2.5641
67 4OCJ NDG 2.57235
68 2RH1 CLR 2.57235
69 3K5I ADP 2.57235
70 2PNC CLU 2.57235
71 2RH1 CAU 2.57235
72 4WGF HX2 2.57235
73 4PU5 ANP 2.57235
74 4CC6 L5Y 2.57235
75 2GMH UQ5 2.57235
76 1JQI CAA 2.57235
77 5ZCT ANP 2.61438
78 4MPO AMP 2.61438
79 3W68 VIV 2.63158
80 5K52 OCD 2.64151
81 5K53 STE 2.67176
82 1QAW TRP 2.7027
83 5BU3 4W9 2.71739
84 1EB1 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 2.72374
85 1S4M LUM 2.73038
86 3ET3 ET1 2.73973
87 5DYO FLU 2.83019
88 6GR0 F8W 2.87356
89 5MRH Q9Z 2.89389
90 1TZD ADP 2.89389
91 4OCV ANP 2.89389
92 1W2D ADP 2.89389
93 4O4F ATP 2.89389
94 4O4F IHP 2.89389
95 1LSH PLD 2.89389
96 2CFM AMP 2.89389
97 1M0W ANP 2.89389
98 3W54 RNB 2.89389
99 5KR7 6X9 2.89389
100 5YBL AKG 2.89389
101 1T36 ADP 2.89389
102 1W2D 4IP 2.89389
103 5J6A P46 2.89389
104 5AHS COA 2.89389
105 2YW2 ATP 2.89389
106 5A3T MMK 2.89389
107 3IAL PR8 2.89389
108 4K4D HFQ 2.91971
109 4NB5 2JT 2.92398
110 4ZS4 ATP 2.9316
111 5TWO 7MV 2.94118
112 5IGI GMP 2.99003
113 5IGI ZIT 2.99003
114 4YGF AZM 2.99145
115 3FAL REA 3.00752
116 1ZZ7 S0H 3.0303
117 4M8E 29V 3.0303
118 4POJ 2VP 3.0303
119 3ACL 3F1 3.04054
120 3SE5 ANP 3.04878
121 3H0A D30 3.07018
122 5XQL C2E 3.09278
123 3PG7 PTY 3.125
124 1SU2 ATP 3.14465
125 2RDE C2E 3.18725
126 4IAW LIZ 3.19149
127 2HJ3 FAD 3.2
128 3UDZ ADP 3.21543
129 1IA9 ANP 3.21543
130 6FL8 ADP 3.21543
131 6FL8 TIY 3.21543
132 2AQX ATP 3.21543
133 5VAD PRO 3.21543
134 3ETH ATP 3.21543
135 4RYV ZEA 3.22581
136 3PDT ADP 3.27273
137 4P25 FUC GAL NAG FUC 3.31126
138 2GTF P1R 3.33333
139 3P0K FAD 3.38346
140 5LDQ NAP 3.38983
141 3NZ1 3NY 3.44828
142 3ZJX BOG 3.46021
143 1ZTH ADP 3.48837
144 1ZP9 ATP 3.48837
145 3SP6 IL2 3.50877
146 2HHP FLC 3.53698
147 2XZ9 PYR 3.53698
148 2O1V ADP 3.53698
149 1F52 ADP 3.53698
150 5JJU AMP 3.53698
151 3GD9 GLC BGC BGC BGC 3.53698
152 5EO8 TFU 3.53698
153 2WA4 069 3.53698
154 5TT6 ATP 3.53698
155 2JIG PD2 3.57143
156 4ELG 52J 3.61446
157 5EJL C2E 3.62903
158 2P7Q GG6 3.7594
159 2VL1 GLY GLY 3.79747
160 3TM0 ANP 3.80228
161 3TM0 B31 3.80228
162 1WPY BTN 3.82979
163 4XCB HY0 3.83142
164 6CB2 OLC 3.85852
165 5L6G XYP 3.85852
166 2UVF AD0 3.85852
167 5IM3 DTP 3.85852
168 1OMO NAD 3.85852
169 4COL DTP 3.85852
170 2XGT NSS 3.85852
171 2P8B NSK 3.85852
172 5IQT AKG 3.85852
173 2RC5 FAD 3.85852
174 2Q7D ANP 3.85852
175 3A16 PXO 3.85852
176 2BHW NEX 3.87931
177 1I7L ATP 3.8835
178 2J73 GLC GLC GLC GLC 3.8835
179 3I6B KDO 3.88889
180 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 3.91304
181 1UMZ BGC BGC XYS BGC XYS GAL 3.95683
182 1H8S AIC 3.96825
183 3DOO SKM 3.97112
184 6DZN AE3 3.9823
185 3CBC DBS 4.0404
186 4WUJ FMN 4.08163
187 1TMX HGX 4.09556
188 4P7X AKG 4.10959
189 4P7X YCP 4.10959
190 1GSA ADP 4.11392
191 1AUX AGS 4.18006
192 3B9Z CO2 4.18006
193 3RGA LSB 4.18006
194 1PK8 ATP 4.18006
195 2Z3U CRR 4.18006
196 1O6U PLM 4.18006
197 4FFG 0U8 4.18006
198 5X7Q GLC GLC GLC GLC GLC 4.18006
199 5X7Q ACR 4.18006
200 4XYM A12 4.18006
201 5EQY 5RA 4.18006
202 1E4I NFG 4.18006
203 1IHU AF3 4.18006
204 1GQG DCD 4.18006
205 1IHU ADP 4.18006
206 4O9S 2RY 4.18605
207 2GQR ADP 4.21941
208 5OCG 9R5 4.2328
209 3WXL ADP 4.2471
210 6CGD GNP 4.2623
211 6CGD AKN 4.2623
212 3ZZL TRP 4.28571
213 4IEN GDP 4.29448
214 4IEN COA 4.29448
215 4FE2 AIR 4.31373
216 4FE2 ADP 4.31373
217 3UDG TMP 4.31894
218 2WPU KYT 4.40252
219 4RFR RHN 4.4335
220 6GNO XDI 4.44444
221 5LJB RTL 4.44444
222 4CYI ATP 4.50161
223 5LX9 OLB 4.50161
224 1PJS SAH 4.50161
225 5LOF 70R 4.50161
226 4FMS BDP 4.53401
227 4XB4 45D 4.60526
228 2WLG SOP 4.65116
229 2BKK ADP 4.73373
230 5OX6 A1Z 4.7619
231 5YK1 ANP 4.82315
232 1SDW IYT 4.82315
233 4WOE ADP 4.82315
234 3WVR AMP 4.82315
235 4WOE 3S5 4.82315
236 4L77 CNL 4.82315
237 2B56 U5P 4.82315
238 2ZRU FMN 4.82315
239 1NF8 BOG 4.83092
240 5FLJ QUE 4.83871
241 5ULP KB1 4.85075
242 4R78 AMP 4.85437
243 1LNM DTX 4.8913
244 5OCQ CIT 4.91228
245 4D06 NAR 4.947
246 5JE8 NAD 4.96689
247 3QKD HI0 4.97238
248 5JSP DQY 4.97512
249 4F7E 0SH 5.10204
250 5YJS SAL 5.12821
251 6BR9 PGV 5.14469
252 4UWH JXM 5.14469
253 6BR9 6OU 5.14469
254 2OJW ADP 5.14469
255 3AHQ FAD 5.14469
256 4BG4 ADP 5.14469
257 3OV6 MK0 5.14469
258 4NS3 NAD 5.14469
259 5B25 4QJ 5.14469
260 4LA7 A1O 5.18135
261 3PNA CMP 5.19481
262 3RY9 1CA 5.2
263 3F5A SIA GAL NAG 5.28455
264 3OJI PYV 5.29101
265 4WPF 3SN 5.30303
266 1VPM COA 5.32544
267 3O5N BR0 5.35714
268 3E2M E2M 5.40541
269 5DQ8 FLF 5.41667
270 1TV5 N8E 5.46624
271 6BMS POV 5.46624
272 1XVB 3BR 5.46624
273 1UNB AKG 5.46624
274 1YKJ PHB 5.46624
275 1UNB PN1 5.46624
276 1ZB6 GST 5.46624
277 5I0U DCY 5.5
278 5UR6 8KM 5.52486
279 3B6C SDN 5.55556
280 1NYW DAU 5.58376
281 4K55 H6P 5.64516
282 5C9J STE 5.69395
283 4WW7 AMP 5.74713
284 2Z77 HE7 5.7554
285 3MBG FAD 5.7554
286 2XG5 EC5 5.78035
287 2XG5 EC2 5.78035
288 3VPC ADP 5.78778
289 5C3R HMU 5.78778
290 5C3R AKG 5.78778
291 3JRS A8S 5.78778
292 5AWQ GLC GLC 5.78778
293 4HBM 0Y7 5.83333
294 4G86 BNT 5.98592
295 3L9R L9Q 6.00707
296 2YKL NLD 6.01852
297 5FUI APY 6.06061
298 6G5J EM8 6.06061
299 4NJH 2K8 6.08696
300 4NJH SAM 6.08696
301 3I0O ADP 6.10932
302 4U98 ACP 6.10932
303 3W0O ADP 6.10932
304 3W0O HY0 6.10932
305 1ZPD CIT 6.10932
306 5V3D FCN 6.2069
307 3TDV GDP 6.20915
308 4OGQ 7PH 6.25
309 3SAO NKN 6.25
310 4OGQ 2WM 6.25
311 3T4L ZEA 6.2963
312 6BR8 PGV 6.34921
313 6BR8 6OU 6.34921
314 4RHP PEF 6.38298
315 1OQC FAD 6.4
316 5MW8 ATP 6.43087
317 5C4L 4XR 6.43087
318 5C4L SIS 6.43087
319 1MH5 HAL 6.52174
320 2V1O COA 6.62252
321 4X6F 3XU 6.66667
322 5LWY OLB 6.72269
323 5COU ATP 6.75241
324 6C1S EFV 6.75241
325 5L2R MLA 6.75241
326 5VLQ ANP 6.75241
327 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 6.80272
328 2PRG BRL 6.81818
329 5TBM 79A 6.83761
330 2WOR 2AN 7
331 5KJW 53C 7.02576
332 4NG2 OHN 7.06522
333 2PYW ADP 7.07396
334 2VQD AP2 7.07396
335 5AE9 OKO 7.07396
336 5W1E PHB 7.07396
337 2YRX AMP 7.07396
338 6EZ6 C5Z 7.07396
339 1GP6 SIN 7.07396
340 1GP6 DH2 7.07396
341 1GP6 QUE 7.07396
342 2WPX ACO 7.07965
343 3VPB ADP 7.14286
344 1Y7P RIP 7.17489
345 5W10 CMP 7.17949
346 3CF6 SP1 7.18563
347 4RC8 STE 7.20721
348 4OAS 2SW 7.29167
349 3IX9 MTX 7.36842
350 5I35 ANP 7.3955
351 4RF7 ARG 7.3955
352 1SBR VIB 7.3955
353 1IS3 LAT 7.40741
354 2ZHL NAG GAL GAL NAG 7.43243
355 5H9P TD2 7.59494
356 2E56 MYR 7.63889
357 5DXE EST 7.66284
358 5WGD EST 7.66284
359 5WGQ EST 7.66284
360 3KPE TM3 7.69231
361 1X0P FAD 7.69231
362 4OAV ACP 7.71704
363 4YVN EBS 7.71704
364 3FW9 SLX 7.71704
365 2QZO KN1 7.75194
366 5HYR EST 7.75194
367 2QA8 GEN 7.75194
368 4Y24 TD2 7.79221
369 1TQP ATP 7.80142
370 4JNJ BTN 7.82609
371 4MG7 27H 7.84314
372 1I7M CG 7.86517
373 3LF0 ATP 7.89474
374 5FPX GLY SER SER HIS HIS HIS HIS HIS 7.9646
375 3UUD EST 7.96813
376 4O1P ANP 8.03859
377 1VPV PLM 8.03859
378 3ZW2 NAG GAL FUC 8.04598
379 3WUD GLC GAL 8.08823
380 2ZL7 FUC GAL NGA 8.13559
381 5OWC AYZ 8.19672
382 3KYF 5GP 5GP 8.22511
383 4MZQ 1VU 8.33333
384 1MDC PLM 8.33333
385 4GYI ADP 8.36013
386 3VOT ADP 8.36013
387 2EB5 OXL 8.36013
388 3DNT ATP 8.36013
389 3NB0 G6P 8.36013
390 5TV6 PML 8.36013
391 4DFU QUE 8.38509
392 2FUE M1P 8.39695
393 3WG3 A2G GAL NAG FUC 8.42697
394 4RDL FUC GAL NDG FUC 8.44156
395 1R6N 434 8.53081
396 2PUL ACP 8.68167
397 2BCG GER 8.68167
398 3ZXE PGZ 8.68167
399 5H9Q TD2 8.68167
400 5FI4 5XV 8.68167
401 5W75 SUC 8.68167
402 3UG4 AHR 8.68167
403 4XMF HSM 8.69565
404 5ODY 9SK 8.69565
405 5V3Y 5V8 8.74126
406 1DZK PRZ 8.9172
407 1YYE 196 8.95522
408 5HA0 LTD 8.97436
409 4H2V AMP 9.00322
410 3MF2 AMP 9.00322
411 4H2W AMP 9.00322
412 1J78 OLA 9.00322
413 1ODM ASV 9.00322
414 5W7B MYR 9.21986
415 4OKZ 3E9 9.32476
416 1WW5 SGA BGC 9.375
417 5FU3 BGC BGC BGC 9.43396
418 3H0L ADP 9.57447
419 1VCE SAH 9.6463
420 3GWN FAD 9.64912
421 1VM6 NAD 9.64912
422 2CYE COA 9.77444
423 2ALG DAO 9.78261
424 1MID LAP 9.89011
425 1U3R 338 9.95851
426 3O03 GCO 9.96564
427 1RX0 2MC 9.96785
428 5LXT ACP 9.96785
429 5HWV MBN 10
430 2YJD YJD 10
431 5O3Q CMP 10
432 2R5V HHH 10.2894
433 1G51 AMP 10.2894
434 5I8F ML1 10.303
435 5Y4R C2E 10.3448
436 5OVV ACE ILE GLU SER THR GLU ILE 10.5691
437 1NME 159 10.8696
438 3KO0 TFP 10.8911
439 4Q5H ANP 10.8974
440 5Y72 DST 10.9325
441 2E0N SAH 11.1969
442 5XLY C2E 11.2782
443 2W5P CL8 11.4094
444 4R38 RBF 11.4286
445 4W9F 3JU 11.5385
446 4AZW ATP 11.5756
447 5T7I LAT NAG GAL 11.6129
448 5CHR 4NC 11.6788
449 3DFR MTX 11.7284
450 1Q2C COA 11.7284
451 1OBD ATP 11.7647
452 5C1M OLC 12
453 6AR9 3L4 12.1324
454 5OSW AE4 12.5402
455 2PFC PLM 12.5683
456 1GT4 UNA 12.5786
457 4AVV GHE 12.7451
458 4AVV CD 12.7451
459 2AGC DAO 12.963
460 5TVI O8N 13.0435
461 3BJK CIT 13.0719
462 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 13.1579
463 4F4S EFO 13.1579
464 2BJ4 OHT 13.4921
465 5AZC PGT 13.6667
466 5KEW 6SB 13.8298
467 3HAV ATP 14.0468
468 3GWL FAD 14.1509
469 2D5X L35 14.3836
470 3VPD ANP 14.5907
471 5MWE TCE 14.8148
472 2GC0 PAN 15.4255
473 1QY1 PRZ 15.5172
474 5KO1 6UY 15.5477
475 2HK9 SKM 15.6364
476 1YRE COA 15.736
477 3TII ANP 15.7556
478 1C9K 5GP 16.1111
479 1QKQ MAN 16.9014
480 1OPB RET 17.1642
481 5GZ9 ANP 17.3633
482 2Y69 CHD 17.5
483 4LWU 20U 17.6471
484 3VHE 42Q 17.6849
485 2IF8 ADP 18.328
486 4CS9 AMP 19.0476
487 3QXV MTX 19.0476
488 6FYL 3NG 20.2572
489 4CLI 5P8 20.9003
490 3H9R TAK 21.865
491 6GIN IR2 22.5914
492 5DZT AMP 23.1511
493 2QLU ADE 23.7942
494 4FL3 ANP 24.1158
495 3KMW ATP 25.0923
496 5VC5 96M 25.2595
497 5CKW ANP 25.4019
498 4IX4 ADP 26.045
499 5C03 AGS 26.3666
500 4WOV 3SM 26.3666
501 5Z84 CHD 27.1186
502 5ZCO CHD 27.1186
503 5W97 CHD 27.1186
504 4I67 G G G RPC 27.5862
505 4XH0 ADP 28.2958
506 3NW7 LGV 28.3388
507 5JFS 6K0 28.5714
508 6FYV 3NG 28.6174
509 2H8H H8H 28.6174
510 4BTK DTQ 28.6174
511 5OKT 9XK 28.9389
512 3E8N ATP 29.0323
513 3E8N VRA 29.0323
514 1K3A ACP 29.097
515 4GJ3 0XP 29.1391
516 5WO4 B7V 29.1391
517 5X8I SQZ 29.2605
518 6G33 5ID 29.2605
519 3VRY B43 29.2605
520 4H3Q ANP 29.582
521 5T8O 76Z 29.582
522 1OPK P16 29.582
523 3LXN MI1 29.9035
524 4QTB 38Z 29.9035
525 3GNI ATP 29.9035
526 3UIM ANP 29.9035
527 1Y57 MPZ 29.9035
528 4KBA 1QM 29.9035
529 4H3P ANP 30.2251
530 5LPZ ADP 30.2251
531 1JPA ANP 30.2251
532 4E1Z 0MX 30.2405
533 4AT3 LTI 30.4348
534 2XVD AS6 30.4636
535 5WNL STU 30.5466
536 4IDT T28 30.5466
537 5BVE 4VG 30.5466
538 3C1X CKK 30.5466
539 4E93 GUI 30.5466
540 6ES0 BW8 30.5466
541 5EOB 5QQ 30.5466
542 5JKG 6LF 30.5466
543 6C7Y ADP 30.7692
544 3LXK MI1 30.8682
545 4Y93 746 30.8682
546 3PP0 03Q 30.8682
547 2CSN CKI 30.9764
548 5CEO 50D 31
549 4K33 ACP 31.1897
550 5U6C 7YS 31.5113
551 6GWR FEW 31.5113
552 5LPB ADP 31.7568
553 3G5D 1N1 31.8182
554 5ZTN CUR 31.8328
555 5MY8 RXZ 31.8328
556 4P5Z Q7M 31.8328
557 3SLS ANP 31.9079
558 3SLS 77D 31.9079
559 5NKB 8ZT 32.0261
560 5HCY 60D 32.1543
561 5HES 032 32.2476
562 1VJY 460 32.3432
563 5Y86 HRM 32.4759
564 2WU6 DKI 32.4759
565 5JGA 6KC 32.4759
566 4YMJ 4EJ 32.8947
567 2Y6O 1N1 32.9897
568 5UR1 YY9 33.119
569 5USZ SKE 33.218
570 4ASE AV9 33.4405
571 5QIN J2V 33.4405
572 4AG8 AXI 33.4405
573 5MJA 7O3 33.4426
574 4CSV STI 33.4545
575 3PLS ANP 33.557
576 2HK5 1BM 33.7037
577 3RI1 3RH 33.7621
578 2OFV 242 33.935
579 3SXS PP2 33.9552
580 2PVF ACP 34.0836
581 2OO8 RAJ 34.0836
582 5N87 N66 34.0836
583 3SRV S19 34.296
584 5TO8 7FM 34.3972
585 3GQI ACP 34.4051
586 3HMO STU 34.4051
587 4EWH T77 34.5455
588 4TWP AXI 34.6863
589 6GQM F8H 34.7267
590 4UXL 5P8 34.7267
591 4CRL C1I 34.7267
592 4F4P 0SB 34.7985
593 4RFM 3P6 34.9624
594 4Y85 499 35.0482
595 1U59 STU 35.5401
596 2A19 ANP 35.5634
597 2X2M X2M 35.6913
598 4U0I 0LI 36.0129
599 4FF8 14S 36.3344
600 5FBN 5WF 36.5314
601 3KRL KRL 36.9775
602 4QMN DB8 36.9775
603 5H2U 1N1 37.4532
604 6CZ3 FLJ 37.8788
605 6A1G 9OL 37.9421
606 3EKK GS2 38.1107
607 3BU5 ATP 38.2353
608 1IR3 ANP 38.2353
609 3ALN ANP 38.2637
610 5EH0 5NW 38.7597
611 3GC0 AMP 38.9058
612 5AWM ANP 38.9068
613 4BHN BH9 40.5145
614 5TA6 79D 40.5145
615 1BYG STU 40.6475
616 4I6H 1C8 40.9091
617 3FC2 IBI 41.194
618 3BZ3 YAM 41.3043
619 3IGO ANP 41.4791
620 4LOO SB4 41.4791
621 1OUK 084 41.4791
622 4YZC STU 41.8006
623 2B9I ADP 41.8006
624 2B9H ADP 41.8006
625 2B9J ADP 41.8006
626 2B9F ADP 41.8006
627 4NST ADP 41.8006
628 3HZT J60 41.8006
629 3E7O 35F 41.8006
630 4NST AF3 41.8006
631 4AU8 Z3R 41.8919
632 2VZ6 FEF 42.1222
633 6E2O S0L 42.3729
634 2BPM 529 42.3948
635 4IZY 1J2 42.4437
636 5EKO N17 42.4437
637 1UNH IXM 42.4658
638 3O0G 3O0 42.4658
639 3PTG 932 42.7653
640 3TTI KBI 42.7653
641 4WHZ 3NL 42.7653
642 4UX9 ANP 43.0868
643 6CMJ F6J 43.0868
644 1CM8 ANP 43.0868
645 4CFU 2WC 43.2343
646 4AUA 4AU 43.3225
647 6GUE FB8 43.3775
648 2V7O DRN 43.4084
649 4BCQ TJF 43.5216
650 4BCM T7Z 43.5216
651 4BCN T9N 43.6667
652 2WEL K88 43.7299
653 3GC8 B45 44.0514
654 5LMK 6ZK 44.1077
655 5HQ0 LZ9 44.3709
656 6GU6 1QK 44.3709
657 1O9U ADZ 44.6945
658 2VN9 GVD 45.1827
659 2ZV2 609 45.302
660 2F57 23D 45.3376
661 5EFQ ADP 45.3376
662 2WEI VGG 45.6446
663 3F7Z 34O 45.6592
664 3ZRM ZRM 45.6592
665 4NM5 ADP 45.9807
666 2JLD AG1 45.9807
667 1ZY5 ANP 46.8647
668 1PHK ATP 48.3221
669 4L9I 8PR 48.8746
670 4PNI KQQ 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: 32
This union binding pocket(no: 3) in the query (biounit: 3rwp.bio1) has 77 residues
No: Leader PDB Ligand Sequence Similarity
1 2ZMF CMP 1.5873
2 4MOB COA 2.2508
3 3A5Y KAA 2.89389
4 2WH8 II2 3.21543
5 2BS5 BGC GAL FUC 3.33333
6 4S15 4D8 3.53698
7 5M0T AKG 3.7415
8 6AYI C3G 4.0201
9 4QAC KK3 4.50161
10 4ZU4 4TG 4.72973
11 1GNI OLA 4.95726
12 1RYD GLC 5.14469
13 6BMS PLM 5.46624
14 5NC1 NAG 5.48523
15 5K21 6QF 5.67376
16 3PUR 2HG 5.78778
17 2PX8 SAH 6.69145
18 4QDF 30Q 7.07396
19 2C9E DGD 7.07396
20 1I7M PUT 7.86517
21 3MTX PGT 7.94702
22 3UUA 0CZ 7.96813
23 2QX0 PH2 8.1761
24 4LO2 GAL BGC 8.84354
25 2BYC FMN 9.48905
26 5IXH OTP 10.559
27 3LQV ADE 11.3043
28 5SVV FMN 11.6788
29 1ULE GLA GAL NAG 12
30 5OSW DIU 12.5402
31 2ZSC BTN 14.8936
32 3VSV XYP 21.2219
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