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Receptor
PDB id Resolution Class Description Source Keywords
1MQ4 1.9 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF AURORA-A PROTEIN KINASE HOMO SAPIENS PROTEIN KINASE STRUCTURE TRANSFERASE
Ref.: STRUCTURES OF THE CANCER-RELATED AURORA-A, FAK AND EPHA2 PROTEIN KINASES FROM NANOVOLUME CRYSTALLOGRAPHY STRUCTURE V. 10 1659 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ADP A:2001;
Valid;
none;
submit data
427.201 C10 H15 N5 O10 P2 c1nc(...
MG A:2086;
A:2088;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
PO4 A:1;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5EW9 2.18 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF AURORA A KINASE DOMAIN BOUND TO MK-5108 HOMO SAPIENS TRANSFERASE PROTEIN KINASE INHIBITOR TRANSFERASE-TRANSFERINHIBITOR COMPLEX
Ref.: A CELL BIOLOGIST'S FIELD GUIDE TO AURORA KINASE INH FRONT ONCOL V. 5 285 2015
Members (66)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 117 families.
1 4UZH ic50 = 9800 nM JVE C15 H13 F N4 O c1ccc(c(c1....
2 5OS1 ic50 = 1105 uM A7H C10 H11 N O S CCOc1ccc2c....
3 2C6E - HPM C28 H31 N7 O4 COc1cc2c(c....
4 3H0Y ic50 = 0.006 uM 48B C23 H17 Cl F N5 O2 c1ccc(c(c1....
5 4B0G ic50 = 0.015 uM VEK C19 H21 Br N8 O Cc1cc(no1)....
6 4JBP ic50 = 41 nM YPH C34 H36 N6 O4 c1ccc(cc1)....
7 3H10 - 97B C30 H25 Cl F2 N6 O CN1CCN(CC1....
8 1MQ4 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 5EW9 Ki < 0.01 nM 5VC C22 H21 Cl F N3 O3 S c1cc(nc(c1....
10 5ORY ic50 = 407 uM AY4 C9 H6 F2 N2 O c1c[nH]nc1....
11 4CEG - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
12 5ORV Kd = 1297 uM A65 C6 H9 N O S3 CSc1c(c(sn....
13 5OS6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
14 3DJ6 - AK6 C25 H24 N4 O3 S COc1ccc(cc....
15 5OSF - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
16 2WQE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
17 6CPF - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
18 3FDN ic50 = 0.033 uM MMH C21 H22 N6 O3 Cc1c(c([nH....
19 4J8M ic50 = 48 nM CJ5 C26 H25 F3 N8 O c1cc(cc(c1....
20 5ORO - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
21 5OS4 Kd = 1665 uM A8H C14 H15 N O2 c1ccc(cc1)....
22 6HJJ ic50 = 1.7 uM G7T C26 H24 F4 N6 O2 Cc1cc(ccc1....
23 5ORS - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
24 5ORL - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
25 5DR9 - 5E2 C16 H9 Br Cl N O2 c1cc(cc(c1....
26 4DEA ic50 = 256 nM NHI C18 H14 N4 O4 c1cc(ccc1C....
27 5DN3 Kd = 3.77 uM 5DN C16 H9 Br F N O2 c1cc(cc(c1....
28 5ORP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
29 4DEE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
30 5OSE Kd = 681 uM A98 C6 H9 N3 O2 S2 CCSc1nnc(s....
31 5DNR - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
32 3UOD Kd = 49 nM 0C3 C18 H13 F3 N4 O2 c1ccc(c(c1....
33 3EFW - AK8 C25 H21 F3 N6 O2 Cc1cc(ccc1....
34 5DT0 - SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
35 3UO4 Kd = 299 nM 0C0 C23 H18 N4 O2 c1ccc(cc1)....
36 3UP2 Kd = 40 nM 0C8 C18 H13 F3 N4 O3 c1ccc(c(c1....
37 5ORX ic50 = 308 uM A6H C11 H8 Cl2 N2 O c1cc(c(c(c....
38 5ORN - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
39 5OS5 ic50 = 108 uM A8K C12 H10 O2 S c1cc(ccc1O....
40 5DR2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
41 3DJ5 - AK5 C21 H20 Br N5 O3 S COc1ccc(cc....
42 3UOL ic50 = 3.1 nM 0C7 C17 H13 Cl N8 c1ccc(c(c1....
43 3D14 ic50 = 22 nM AK1 C19 H15 F3 N6 O S2 c1cc(cc(c1....
44 5OSD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
45 5OS2 Kd = 1821 uM A7K C13 H21 N2 O c1ccc(c(c1....
46 4BN1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
47 2NP8 ic50 = 42 nM CC3 C21 H18 F3 N5 O c1cc(cc(c1....
48 5ORR ic50 = 899 uM A5Q C9 H6 F3 N3 S c1cc(ccc1c....
49 4JBQ - VX6 C23 H28 N8 O S Cc1cc([nH]....
50 5OS3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
51 5DRD - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
52 5DPV - SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
53 5ORZ ic50 = 245 uM A6W C10 H9 N O2 S2 COC(=O)c1c....
54 4UYN ic50 = 2 nM Y3M C25 H22 N4 O4 S CCOC(=O)c1....
55 5DT3 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
56 2WTV Ki = 1.8 nM ZZL C25 H15 Cl F2 N4 O2 c1cc(c(c(c....
57 6HJK ic50 = 25 nM G7W C25 H20 F4 N6 O2 CC(C)n1c2c....
58 3O50 - LJE C24 H17 F3 N4 O2 Cc1cc(ccc1....
59 2J4Z ic50 = 65 nM 626 C23 H24 N6 O2 S CN1CCN(CC1....
60 3LAU ic50 = 0.044 uM OFI C17 H17 N3 O2 CCCC(=O)Nc....
61 3DAJ ic50 = 2.9 uM FXG C22 H29 N7 O2 CCCCNC(=O)....
62 4JBO ic50 = 24 nM WPH C31 H32 N6 O3 CN(C)CCOc1....
63 5ORW Kd = 796 uM A6E C13 H16 F N O2 S c1cc(ccc1O....
64 2C6D - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
65 5OS0 Kd = 2792 uM A6Z C12 H15 Cl N3 c1cc(cc(c1....
66 3K5U ic50 = 309 nM PFQ C20 H17 N3 O2 c1ccc(cc1)....
70% Homology Family (66)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 91 families.
1 4UZH ic50 = 9800 nM JVE C15 H13 F N4 O c1ccc(c(c1....
2 5OS1 ic50 = 1105 uM A7H C10 H11 N O S CCOc1ccc2c....
3 2C6E - HPM C28 H31 N7 O4 COc1cc2c(c....
4 3H0Y ic50 = 0.006 uM 48B C23 H17 Cl F N5 O2 c1ccc(c(c1....
5 4B0G ic50 = 0.015 uM VEK C19 H21 Br N8 O Cc1cc(no1)....
6 4JBP ic50 = 41 nM YPH C34 H36 N6 O4 c1ccc(cc1)....
7 3H10 - 97B C30 H25 Cl F2 N6 O CN1CCN(CC1....
8 1MQ4 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 5EW9 Ki < 0.01 nM 5VC C22 H21 Cl F N3 O3 S c1cc(nc(c1....
10 5ORY ic50 = 407 uM AY4 C9 H6 F2 N2 O c1c[nH]nc1....
11 4CEG - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
12 5ORV Kd = 1297 uM A65 C6 H9 N O S3 CSc1c(c(sn....
13 5OS6 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
14 3DJ6 - AK6 C25 H24 N4 O3 S COc1ccc(cc....
15 5OSF - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
16 2WQE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
17 6CPF - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
18 3FDN ic50 = 0.033 uM MMH C21 H22 N6 O3 Cc1c(c([nH....
19 4J8M ic50 = 48 nM CJ5 C26 H25 F3 N8 O c1cc(cc(c1....
20 5ORO - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
21 5OS4 Kd = 1665 uM A8H C14 H15 N O2 c1ccc(cc1)....
22 6HJJ ic50 = 1.7 uM G7T C26 H24 F4 N6 O2 Cc1cc(ccc1....
23 5ORS - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
24 5ORL - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
25 5DR9 - 5E2 C16 H9 Br Cl N O2 c1cc(cc(c1....
26 4DEA ic50 = 256 nM NHI C18 H14 N4 O4 c1cc(ccc1C....
27 5DN3 Kd = 3.77 uM 5DN C16 H9 Br F N O2 c1cc(cc(c1....
28 5ORP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
29 4DEE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
30 5OSE Kd = 681 uM A98 C6 H9 N3 O2 S2 CCSc1nnc(s....
31 5DNR - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
32 3UOD Kd = 49 nM 0C3 C18 H13 F3 N4 O2 c1ccc(c(c1....
33 3EFW - AK8 C25 H21 F3 N6 O2 Cc1cc(ccc1....
34 5DT0 - SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
35 3UO4 Kd = 299 nM 0C0 C23 H18 N4 O2 c1ccc(cc1)....
36 3UP2 Kd = 40 nM 0C8 C18 H13 F3 N4 O3 c1ccc(c(c1....
37 5ORX ic50 = 308 uM A6H C11 H8 Cl2 N2 O c1cc(c(c(c....
38 5ORN - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
39 5OS5 ic50 = 108 uM A8K C12 H10 O2 S c1cc(ccc1O....
40 5DR2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
41 3DJ5 - AK5 C21 H20 Br N5 O3 S COc1ccc(cc....
42 3UOL ic50 = 3.1 nM 0C7 C17 H13 Cl N8 c1ccc(c(c1....
43 3D14 ic50 = 22 nM AK1 C19 H15 F3 N6 O S2 c1cc(cc(c1....
44 5OSD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
45 5OS2 Kd = 1821 uM A7K C13 H21 N2 O c1ccc(c(c1....
46 4BN1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
47 2NP8 ic50 = 42 nM CC3 C21 H18 F3 N5 O c1cc(cc(c1....
48 5ORR ic50 = 899 uM A5Q C9 H6 F3 N3 S c1cc(ccc1c....
49 4JBQ - VX6 C23 H28 N8 O S Cc1cc([nH]....
50 5OS3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
51 5DRD - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
52 5DPV - SKE C15 H12 F2 N6 O3 S c1cc(c(c(c....
53 5ORZ ic50 = 245 uM A6W C10 H9 N O2 S2 COC(=O)c1c....
54 4UYN ic50 = 2 nM Y3M C25 H22 N4 O4 S CCOC(=O)c1....
55 5DT3 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
56 2WTV Ki = 1.8 nM ZZL C25 H15 Cl F2 N4 O2 c1cc(c(c(c....
57 6HJK ic50 = 25 nM G7W C25 H20 F4 N6 O2 CC(C)n1c2c....
58 3O50 - LJE C24 H17 F3 N4 O2 Cc1cc(ccc1....
59 2J4Z ic50 = 65 nM 626 C23 H24 N6 O2 S CN1CCN(CC1....
60 3LAU ic50 = 0.044 uM OFI C17 H17 N3 O2 CCCC(=O)Nc....
61 3DAJ ic50 = 2.9 uM FXG C22 H29 N7 O2 CCCCNC(=O)....
62 4JBO ic50 = 24 nM WPH C31 H32 N6 O3 CN(C)CCOc1....
63 5ORW Kd = 796 uM A6E C13 H16 F N O2 S c1cc(ccc1O....
64 2C6D - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
65 5OS0 Kd = 2792 uM A6Z C12 H15 Cl N3 c1cc(cc(c1....
66 3K5U ic50 = 309 nM PFQ C20 H17 N3 O2 c1ccc(cc1)....
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: ADP; Similar ligands found: 452
No: Ligand ECFP6 Tc MDL keys Tc
1 ADP 1 1
2 HEJ 0.9 1
3 ATP 0.9 1
4 A2D 0.895522 0.971831
5 5FA 0.887324 1
6 AQP 0.887324 1
7 AP5 0.884058 0.971831
8 B4P 0.884058 0.971831
9 BA3 0.869565 0.971831
10 AN2 0.84507 0.985915
11 AT4 0.84507 0.958904
12 M33 0.833333 0.958333
13 ACQ 0.826667 0.972222
14 A 0.823529 0.971429
15 AMP 0.823529 0.971429
16 ACP 0.821918 0.972222
17 6YZ 0.818182 0.972222
18 APR 0.810811 0.971831
19 AR6 0.810811 0.971831
20 ANP 0.802632 0.972222
21 SAP 0.8 0.945946
22 AGS 0.8 0.945946
23 AD9 0.8 0.972222
24 ADX 0.783784 0.873418
25 CA0 0.783784 0.945205
26 TAT 0.779221 0.958904
27 T99 0.779221 0.958904
28 50T 0.773333 0.958333
29 ABM 0.763889 0.917808
30 APC 0.763158 0.958904
31 PRX 0.763158 0.893333
32 ATF 0.759494 0.958904
33 A22 0.753086 0.985915
34 AP2 0.743243 0.958904
35 A12 0.743243 0.958904
36 SRA 0.736111 0.918919
37 ADQ 0.73494 0.945205
38 25L 0.732558 0.985915
39 5AL 0.725 0.931507
40 2A5 0.717949 0.918919
41 A1R 0.714286 0.907895
42 AU1 0.714286 0.972222
43 A3R 0.714286 0.907895
44 ATR 0.708861 0.971429
45 ADP PO3 0.708861 0.943662
46 PAP 0.708861 0.985714
47 SRP 0.707317 0.906667
48 7D3 0.706667 0.905405
49 25A 0.702381 0.971831
50 9X8 0.697674 0.92
51 OAD 0.697674 0.945205
52 RBY 0.6875 0.932432
53 ADV 0.6875 0.932432
54 00A 0.686047 0.883117
55 OOB 0.682353 0.931507
56 5SV 0.682353 0.848101
57 8QN 0.682353 0.931507
58 3OD 0.681818 0.945205
59 BIS 0.681818 0.933333
60 ALF ADP 0.674699 0.87013
61 ADP ALF 0.674699 0.87013
62 AMO 0.674419 0.932432
63 4AD 0.674419 0.92
64 PAJ 0.674419 0.884615
65 GAP 0.670732 0.893333
66 MAP 0.670588 0.945946
67 AHX 0.666667 0.896104
68 VO4 ADP 0.666667 0.931507
69 DLL 0.666667 0.931507
70 ADP VO4 0.666667 0.931507
71 PTJ 0.662921 0.896104
72 3UK 0.659091 0.918919
73 SON 0.658228 0.932432
74 LMS 0.653333 0.82716
75 LAD 0.651685 0.860759
76 WAQ 0.651685 0.883117
77 B5V 0.651685 0.906667
78 PR8 0.651685 0.85
79 ITT 0.65 0.943662
80 7D4 0.65 0.905405
81 G5P 0.648936 0.921053
82 XYA 0.647059 0.84507
83 ADN 0.647059 0.84507
84 RAB 0.647059 0.84507
85 1ZZ 0.644444 0.839506
86 ME8 0.644444 0.839506
87 FYA 0.644444 0.905405
88 NB8 0.644444 0.896104
89 TXA 0.644444 0.932432
90 6AD 0.642857 0.909091
91 ADP BMA 0.640449 0.918919
92 G3A 0.638298 0.921053
93 DAL AMP 0.632184 0.905405
94 AFH 0.631579 0.884615
95 9SN 0.630435 0.871795
96 9ZA 0.625 0.907895
97 DQV 0.625 0.958333
98 9ZD 0.625 0.907895
99 GTA 0.625 0.886076
100 YAP 0.623656 0.894737
101 B5M 0.623656 0.894737
102 FA5 0.623656 0.906667
103 B5Y 0.623656 0.894737
104 UP5 0.622449 0.92
105 HFD 0.619048 0.945946
106 XAH 0.617021 0.839506
107 AV2 0.616279 0.917808
108 AOC 0.615385 0.821918
109 48N 0.612245 0.896104
110 4UV 0.610526 0.894737
111 6V0 0.606061 0.896104
112 NAI 0.606061 0.907895
113 DND 0.606061 0.932432
114 NAX 0.606061 0.873418
115 NXX 0.606061 0.932432
116 TXD 0.606061 0.907895
117 5N5 0.605634 0.819444
118 5AS 0.604938 0.77907
119 A4P 0.60396 0.843373
120 DAT 0.60241 0.905405
121 A2R 0.602273 0.985915
122 TXE 0.6 0.907895
123 OMR 0.6 0.851852
124 4UU 0.597938 0.894737
125 GA7 0.597938 0.906667
126 A A 0.597826 0.944444
127 A4D 0.597222 0.819444
128 5CD 0.597222 0.805556
129 AP0 0.594059 0.896104
130 4TC 0.594059 0.896104
131 A3P 0.592593 0.971429
132 T5A 0.592233 0.841463
133 139 0.592233 0.873418
134 7D5 0.592105 0.878378
135 ATP A A A 0.589474 0.930556
136 LAQ 0.585859 0.839506
137 MYR AMP 0.585106 0.817073
138 F2R 0.580952 0.864198
139 YLP 0.58 0.819277
140 UPA 0.578431 0.907895
141 7DD 0.578313 0.985714
142 3AM 0.576923 0.929577
143 ADJ 0.576923 0.851852
144 COD 0.575472 0.811765
145 NAD 0.575472 0.931507
146 3AT 0.574713 0.971831
147 JB6 0.574468 0.883117
148 4UW 0.574257 0.860759
149 EP4 0.573333 0.753247
150 A2P 0.573171 0.957143
151 CNA 0.571429 0.932432
152 TYM 0.568627 0.906667
153 PPS 0.568182 0.873418
154 DTA 0.565789 0.786667
155 M2T 0.565789 0.734177
156 AR6 AR6 0.565657 0.917808
157 A3D 0.564815 0.918919
158 80F 0.564815 0.841463
159 3DH 0.564103 0.773333
160 G5A 0.563218 0.77907
161 YLB 0.563107 0.819277
162 YLC 0.563107 0.839506
163 AMP DBH 0.561224 0.893333
164 TYR AMP 0.561224 0.87013
165 MTA 0.558442 0.773333
166 DTP 0.556818 0.905405
167 AHZ 0.554455 0.817073
168 NA7 0.553191 0.958904
169 IOT 0.552381 0.831325
170 ZAS 0.55 0.766234
171 7MD 0.55 0.8625
172 ARG AMP 0.55 0.829268
173 IMO 0.548781 0.929577
174 YLA 0.54717 0.819277
175 NAE 0.544643 0.894737
176 TAD 0.544554 0.884615
177 A5A 0.544444 0.807229
178 2AM 0.544304 0.943662
179 TSB 0.543478 0.819277
180 6RE 0.54321 0.759494
181 AYB 0.542056 0.809524
182 NAQ 0.539823 0.871795
183 V3L 0.539326 0.971831
184 SSA 0.538462 0.8
185 AF3 ADP 3PG 0.538462 0.8375
186 ZID 0.535088 0.918919
187 LPA AMP 0.533981 0.817073
188 52H 0.532609 0.77907
189 VMS 0.532609 0.788235
190 54H 0.532609 0.788235
191 BTX 0.53211 0.841463
192 A3N 0.53012 0.786667
193 J7C 0.53012 0.769231
194 5X8 0.528736 0.763158
195 BT5 0.527273 0.831325
196 8X1 0.526882 0.752809
197 5CA 0.526882 0.8
198 53H 0.526882 0.77907
199 ARU 0.526316 0.860759
200 EAD 0.525862 0.873418
201 RGT 0.525253 0.958904
202 OVE 0.52439 0.905405
203 S4M 0.52381 0.666667
204 7DT 0.522727 0.985714
205 GDP 0.522222 0.92
206 DDS 0.522222 0.878378
207 AVV 0.521277 0.896104
208 NDE 0.521008 0.932432
209 7MC 0.518868 0.841463
210 DSH 0.518072 0.725
211 MAO 0.517647 0.759036
212 NSS 0.515789 0.8
213 DSZ 0.515789 0.8
214 LSS 0.515789 0.761364
215 P5A 0.515464 0.744444
216 DZD 0.513514 0.884615
217 NVA LMS 0.510417 0.752809
218 9K8 0.510204 0.714286
219 12D 0.509615 0.785714
220 M24 0.508772 0.85
221 YLY 0.508772 0.809524
222 P1H 0.508333 0.851852
223 5AD 0.506849 0.746479
224 GJV 0.505882 0.75
225 LEU LMS 0.505155 0.752809
226 AMP NAD 0.504505 0.905405
227 4TA 0.504505 0.807229
228 G A A A 0.504505 0.871795
229 NAJ PZO 0.504425 0.848101
230 GSU 0.5 0.77907
231 128 0.5 0.776471
232 KAA 0.5 0.752809
233 71V 0.5 0.907895
234 A3G 0.5 0.8
235 NDC 0.5 0.871795
236 7D7 0.5 0.743243
237 N0B 0.495726 0.819277
238 NJP 0.495495 0.945946
239 ODP 0.495495 0.909091
240 2SA 0.494624 0.932432
241 6C6 0.494505 0.881579
242 SFG 0.494382 0.75
243 0WD 0.491071 0.921053
244 YSA 0.490196 0.77907
245 PO4 PO4 A A A A PO4 0.489796 0.902778
246 SAM 0.48913 0.690476
247 6IA 0.48913 0.8375
248 A7D 0.488636 0.776316
249 6FA 0.488 0.841463
250 FB0 0.487805 0.804598
251 NAJ PYZ 0.487179 0.807229
252 A5D 0.483516 0.786667
253 IDP 0.483516 0.918919
254 SA8 0.483516 0.707317
255 PGS 0.483146 0.883117
256 MHZ 0.483146 0.697674
257 DA 0.482353 0.878378
258 D5M 0.482353 0.878378
259 NEC 0.482353 0.746667
260 NIA 0.481928 0.822785
261 Y3J 0.480519 0.726027
262 8PZ 0.480392 0.8
263 FAD 0.480315 0.851852
264 FAS 0.480315 0.851852
265 FDA 0.48 0.833333
266 N6P 0.479592 0.915493
267 GGZ 0.479167 0.825
268 U A 0.478261 0.907895
269 SAH 0.478261 0.74359
270 SAI 0.478261 0.734177
271 A G 0.477876 0.883117
272 NPW 0.477477 0.886076
273 NDP 0.477477 0.921053
274 AAM 0.476744 0.971429
275 C2R 0.47561 0.90411
276 AMZ 0.47561 0.916667
277 A A A 0.474747 0.905405
278 GTP 0.473684 0.92
279 U A G G 0.473684 0.883117
280 SMM 0.473684 0.686047
281 NZQ 0.473214 0.909091
282 TXP 0.473214 0.921053
283 A3S 0.47191 0.810811
284 SFD 0.46875 0.734043
285 AIR 0.468354 0.901408
286 AAT 0.468085 0.707317
287 EEM 0.468085 0.690476
288 J7V 0.466667 0.833333
289 Z5A 0.466667 0.77907
290 7C5 0.466667 0.818182
291 62F 0.465649 0.8625
292 HDV 0.463158 0.893333
293 FAY 0.462121 0.8625
294 A3T 0.461538 0.821918
295 ETB 0.461538 0.833333
296 DCA 0.461538 0.823529
297 A6D 0.46 0.722892
298 A U 0.459459 0.87013
299 GEK 0.459184 0.7375
300 6K6 0.459184 0.930556
301 RFL 0.458647 0.821429
302 NAP 0.458333 0.945205
303 S7M 0.458333 0.690476
304 4YB 0.457944 0.761364
305 WSA 0.454545 0.788235
306 TAP 0.454545 0.907895
307 FNK 0.454545 0.804598
308 COA 0.453782 0.823529
309 0T1 0.453782 0.823529
310 101 0.453488 0.878378
311 XNP 0.452174 0.873418
312 NA0 0.45082 0.932432
313 7RP 0.448276 0.928571
314 GP3 0.446809 0.921053
315 TM1 0.446602 0.77381
316 APU 0.446429 0.894737
317 PUA 0.445378 0.884615
318 V1N 0.443396 0.917808
319 7RA 0.443182 0.957747
320 COS 0.442623 0.804598
321 AMX 0.442623 0.833333
322 30N 0.442623 0.752688
323 CAO 0.442623 0.795455
324 QQY 0.44186 0.815789
325 ACK 0.44186 0.861111
326 649 0.441441 0.744444
327 0UM 0.44 0.698795
328 NHD 0.439655 0.905405
329 CMX 0.439024 0.823529
330 SCO 0.439024 0.823529
331 GCP 0.438776 0.896104
332 8BR 0.438202 0.906667
333 GNH 0.4375 0.907895
334 8Q2 0.4375 0.772727
335 3AD 0.4375 0.805556
336 NVA 2AD 0.43617 0.759494
337 62X 0.435644 0.666667
338 FCX 0.435484 0.795455
339 ACO 0.435484 0.795455
340 FAM 0.435484 0.804598
341 9JJ 0.434783 0.8625
342 GNP 0.434343 0.896104
343 9GM 0.434343 0.896104
344 NMX 0.433071 0.76087
345 MGP 0.43299 0.884615
346 26A 0.432099 0.763158
347 HAX 0.432 0.804598
348 K15 0.431373 0.682353
349 DG1 0.430894 0.921053
350 1DG 0.430894 0.921053
351 QQX 0.430233 0.805195
352 2VA 0.430108 0.8
353 S8M 0.43 0.759494
354 2MC 0.429688 0.769231
355 6G0 0.428571 0.884615
356 P5F 0.428571 0.823529
357 FYN 0.428571 0.823529
358 3KK 0.428571 0.804598
359 A C A C 0.428571 0.848101
360 7L1 0.427419 0.795455
361 FAI 0.426966 0.916667
362 RMB 0.426966 0.873239
363 AS 0.426966 0.833333
364 1RB 0.425287 0.885714
365 CA6 0.425197 0.729167
366 SOP 0.425197 0.804598
367 OXK 0.425197 0.804598
368 MCD 0.425197 0.804598
369 COK 0.425197 0.804598
370 G1R 0.424242 0.907895
371 SXZ 0.423077 0.710843
372 CC5 0.423077 0.816901
373 F2N 0.422535 0.813953
374 EO7 0.422222 0.788235
375 ANZ 0.422018 0.8
376 1VU 0.421875 0.795455
377 CMC 0.421875 0.804598
378 CO6 0.421875 0.804598
379 ZDA 0.421053 0.864865
380 GKE 0.420561 0.884615
381 GDC 0.420561 0.884615
382 GDD 0.420561 0.884615
383 NFD 0.420168 0.883117
384 GSP 0.42 0.873418
385 D3Y 0.42 0.789474
386 MC4 0.419847 0.76087
387 3D1 0.419753 0.773333
388 3L1 0.419753 0.773333
389 FA9 0.41958 0.864198
390 5GP 0.419355 0.906667
391 G 0.419355 0.906667
392 KB1 0.419048 0.698795
393 CAJ 0.418605 0.804598
394 SCD 0.418605 0.823529
395 CMP 0.417582 0.901408
396 2BA 0.417582 0.915493
397 SO8 0.416667 0.789474
398 VRT 0.416667 0.769231
399 N01 0.416667 0.905405
400 IVC 0.415385 0.813953
401 1HE 0.415385 0.786517
402 A1S 0.415385 0.804598
403 BCO 0.415385 0.804598
404 3HC 0.415385 0.813953
405 MLC 0.415385 0.804598
406 NMN AMP PO4 0.415254 0.87013
407 2FA 0.414634 0.813333
408 MGO 0.414141 0.860759
409 3NZ 0.413462 0.782051
410 COO 0.412214 0.804598
411 MCA 0.412214 0.795455
412 YE1 0.412214 0.813953
413 CAA 0.412214 0.813953
414 GAV 0.411765 0.884615
415 PRT 0.411215 0.931507
416 JLN 0.411111 0.890411
417 P2P 0.411111 0.902778
418 ZZB 0.410256 0.77381
419 SP1 0.409091 0.842105
420 RP1 0.409091 0.842105
421 2CP 0.409091 0.795455
422 SCA 0.409091 0.804598
423 103 0.409091 0.837838
424 PAX 0.408 0.829268
425 FAD NBT 0.407143 0.75
426 COW 0.406015 0.795455
427 3CP 0.406015 0.804598
428 IRC 0.406015 0.813953
429 BYC 0.406015 0.804598
430 CA8 0.406015 0.729167
431 1GZ 0.406015 0.795455
432 COF 0.406015 0.786517
433 HGG 0.406015 0.804598
434 2KQ 0.406015 0.786517
435 G2P 0.405941 0.884615
436 SLU 0.404959 0.770115
437 U A C C 0.404959 0.858974
438 RBZ 0.404494 0.849315
439 1CZ 0.404412 0.795455
440 FAQ 0.402985 0.804598
441 BCA 0.402985 0.795455
442 4CA 0.402985 0.795455
443 MTP 0.402439 0.730769
444 8OD 0.402062 0.945205
445 CO7 0.401515 0.804598
446 GRA 0.4 0.804598
447 G2R 0.4 0.884615
448 ENQ 0.4 0.916667
449 CNV FAD 0.4 0.8
450 GMV 0.4 0.896104
451 HXC 0.4 0.786517
452 HF7 0.4 0.893333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5EW9; Ligand: 5VC; Similar sites found with APoc: 724
This union binding pocket(no: 1) in the query (biounit: 5ew9.bio1) has 96 residues
No: Leader PDB Ligand Sequence Similarity
1 2WOR 2AN None
2 5N8V KZZ None
3 2D6M LBT None
4 2ZE3 AKG None
5 1BWO LPC None
6 2ALG DAO None
7 4RJD TFP None
8 1SLT NDG GAL None
9 4WG0 CHD None
10 3EW2 BTN None
11 2QZT PLM None
12 4ZU4 4TG None
13 2YG2 S1P None
14 2Z77 HE7 None
15 2WCJ M21 None
16 1UO5 PIH None
17 3OVR 5SP 0.877193
18 5UMY TNN 1.42857
19 4LI4 AMP 1.47059
20 3CH8 PRO GLN PRO VAL ASP SER TRP VAL 1.53846
21 1EIX BMQ 1.63265
22 4JNJ BTN 1.73913
23 3SE5 ANP 1.82927
24 2Z5Y HRM 1.84502
25 5OCQ CIT 1.84502
26 2PX6 DH9 1.84502
27 4FRZ ADP 1.84502
28 4NOS ITU 1.84502
29 6B2M COA 1.84502
30 3WMX NAD 1.84502
31 1UNB AKG 1.84502
32 1UNB PN1 1.84502
33 3WCA FPS 1.84502
34 1W8D NAP 1.84502
35 3I51 45C 1.85185
36 3VV1 GAL FUC 1.875
37 5XKR BZE 1.88679
38 1TO9 HMH 1.92308
39 1M2Z BOG 1.94553
40 4FE2 AIR 1.96078
41 4FE2 ADP 1.96078
42 5L9V OGA 1.98413
43 3CBC DBS 2.0202
44 2PYW ADP 2.21402
45 3VPC ADP 2.21402
46 4DXD 9PC 2.21402
47 3ZGJ RMN 2.21402
48 3VPB ADP 2.21402
49 2O1V ADP 2.21402
50 4XJ6 GH3 2.21402
51 5EO8 TFU 2.21402
52 5AZC PGT 2.21402
53 1W96 S1A 2.21402
54 1F52 ADP 2.21402
55 4PU5 ANP 2.21402
56 3A4V PYR 2.21402
57 1LUA NAP 2.21402
58 4OOE NDP 2.21402
59 4DQ2 BTX 2.21402
60 5U5G NAP 2.21402
61 2P7Q GG6 2.25564
62 1JTU LYB 2.27273
63 1ZTH ADP 2.32558
64 1ZP9 ATP 2.32558
65 4WK1 2BA 2.32558
66 6FE1 V14 2.33463
67 3T50 FMN 2.34375
68 4O4F ATP 2.41935
69 4O4F IHP 2.41935
70 1SBR VIB 2.5
71 3E70 GDP 2.58303
72 5C3R AKG 2.58303
73 5C3R HMU 2.58303
74 1BG2 ADP 2.58303
75 3ZJX BOG 2.58303
76 5OLK DTP 2.58303
77 3DNT ATP 2.58303
78 5O9W AKG 2.58303
79 5GQX GLC GLC GLC 2.58303
80 5C1P ADP 2.58303
81 1XF1 CIT 2.58303
82 1JQN DCO 2.58303
83 1XKD NAP 2.58303
84 1DFO FFO 2.58303
85 1TMX HGX 2.58303
86 2WPX ACO 2.58303
87 1NJJ ORX 2.58303
88 4Y24 TD2 2.5974
89 6E2B PT7 2.63158
90 1BGQ RDC 2.66667
91 4EKQ NPO 2.6738
92 5L83 ASP TRP GLU ILE VAL 2.67857
93 4OCT AKG 2.7027
94 2F2G HMH 2.71493
95 2Q4X HMH 2.71493
96 1ERB ETR 2.73224
97 1MJJ HAL 2.73973
98 4QAC KK3 2.76498
99 1H8S AIC 2.77778
100 2E56 MYR 2.77778
101 1DMY AZM 2.82258
102 5B4B LP5 2.82258
103 2WT2 GAL NAG GAL NAG GAL NAG 2.91545
104 5X3R 7Y3 2.92683
105 3TDC 0EU 2.95203
106 3ZOK GLY 2.95203
107 1SDW IYT 2.95203
108 2AWN ADP 2.95203
109 4O08 PO6 2.95203
110 2VQD AP2 2.95203
111 4QWT ACD 2.95203
112 4IA6 EIC 2.95203
113 2FDW D3G 2.95203
114 3W54 RNB 2.95203
115 1I7L ATP 2.95203
116 3CV2 OXL 2.95203
117 5FUS DAO 2.95203
118 4D06 NAR 2.95203
119 4B0T ADP 2.95203
120 5EY0 GTP 2.95203
121 1ZB6 GST 2.95203
122 2WKQ FMN 2.95203
123 1ZB6 DIN 2.95203
124 3K5I ADP 2.95203
125 5OCM NAP 2.95203
126 2GMH UQ5 2.95203
127 1ELI PYC 2.95203
128 2HJR APR 2.95203
129 2GQR ADP 2.95359
130 2CBZ ATP 2.95359
131 6GNO XDI 2.96296
132 3T4L ZEA 2.96296
133 1WPY BTN 2.97872
134 4RHP PEF 2.97872
135 3RFV NAI 2.99625
136 4UCC ZKW 3.00429
137 4ELG 52J 3.01205
138 4ELG 52I 3.01205
139 1MH5 HAL 3.04348
140 3NZ1 3NY 3.06513
141 5W10 CMP 3.07692
142 4LA7 A1O 3.10881
143 3GD8 GOL 3.13901
144 6BR8 6OU 3.1746
145 6BR8 PGV 3.1746
146 3QXV MTX 3.1746
147 4AZ3 S35 3.22581
148 5OES ADP 3.32103
149 4RDL FUC GAL NDG FUC 3.32103
150 3TDV GDP 3.32103
151 5KJW 53C 3.32103
152 5GLT BGC GAL NAG GAL 3.32103
153 5LUN OGA 3.32103
154 1OFZ FUC 3.32103
155 3OV6 MK0 3.32103
156 4U98 ACP 3.32103
157 5YJS SAL 3.32103
158 4WOE ADP 3.32103
159 3P5P A3C 3.32103
160 6B21 C9V 3.32103
161 6D28 NEC 3.32103
162 1YKD CMP 3.32103
163 3FP0 FP0 3.32103
164 3NZK C90 3.32103
165 2ICY UPG 3.32103
166 2YY7 NAD 3.32103
167 5LUN ARG 3.32103
168 3R5Y F42 3.40136
169 4WUJ FMN 3.40136
170 5J75 6GQ 3.40909
171 3EFS BTN 3.43348
172 1V3S ATP 3.44828
173 6FOF LAT 3.57143
174 4WJT NAG 3.59281
175 4IEN GDP 3.68098
176 1J3R 6PG 3.68421
177 5XQW 8EU 3.68664
178 5IM3 DTP 3.69004
179 4OCV ANP 3.69004
180 5MRH Q9Z 3.69004
181 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 3.69004
182 3B9Z CO2 3.69004
183 1IZC PYR 3.69004
184 3RGA LSB 3.69004
185 5LRT ADP 3.69004
186 5ZCT ANP 3.69004
187 3JU6 ANP 3.69004
188 1GQG DCD 3.69004
189 3PQB VGP 3.69004
190 1S4M LUM 3.69004
191 5DG2 GAL GLC 3.7037
192 5L9G MO0 3.7037
193 4XTX 590 3.7037
194 5NBW 8SK 3.73832
195 1CBK ROI 3.75
196 2YVE MBT 3.78378
197 2YMZ LAT 3.84615
198 1TIQ COA 3.88889
199 1UI0 URA 3.90244
200 1F5F DHT 3.90244
201 1KZN CBN 3.90244
202 3JRX S1A 3.91823
203 5BV6 35G 3.94737
204 1EWJ BLM 3.96825
205 5NFB 8VT 3.97727
206 2XG5 EC5 4.04624
207 2XG5 EC2 4.04624
208 2GWH PCI 4.05904
209 4ZS4 ATP 4.05904
210 3PDT ADP 4.05904
211 2IF8 ADP 4.05904
212 5HV7 RBL 4.05904
213 5VZ0 ADP 4.05904
214 3PN1 IVH 4.05904
215 1M0W ANP 4.05904
216 6CGN DA 4.05904
217 4K10 NI9 4.05904
218 5K2M ADP 4.05904
219 3ACL 3F1 4.05904
220 4DFU QUE 4.05904
221 2Z49 AMG 4.05904
222 4IGQ THR M3L GLN 4.05904
223 5VLQ ANP 4.05904
224 2ZYI STE 4.05904
225 4P25 FUC GAL NAG FUC 4.05904
226 2ZTG A5A 4.05904
227 3W0O ADP 4.05904
228 3W0O HY0 4.05904
229 6D61 4AA 4.10256
230 3EB9 FLC 4.13534
231 5DKK FMN 4.13793
232 1MEX RAC 4.18605
233 3QDV A2G 4.1958
234 5K53 STE 4.19847
235 4XPL ACO 4.29448
236 3TAY MN0 4.29448
237 3KYF 5GP 5GP 4.329
238 4OGQ 2WM 4.375
239 2RDE C2E 4.38247
240 3W5J GDP 4.41176
241 5MW8 ATP 4.42804
242 2NZ2 CIR 4.42804
243 1TZD ADP 4.42804
244 4K37 SAM 4.42804
245 4RD0 GDP 4.42804
246 5LX9 OLB 4.42804
247 2PNC CLU 4.42804
248 4C5N ACP 4.42804
249 5FI4 5XV 4.42804
250 4GCZ FMN 4.42804
251 5K4W NAI 4.42804
252 1WPQ NAD 4.42804
253 3B2Q ATP 4.42804
254 5H9P TD2 4.43038
255 5EJL C2E 4.43548
256 2HJ4 PNZ 4.44444
257 2W58 ADP 4.45545
258 2GNK ATP 4.46429
259 3WG3 A2G GAL NAG FUC 4.49438
260 1KDK DHT 4.51977
261 1W2D ADP 4.5283
262 1W2D 4IP 4.5283
263 2BKK ADP 4.54545
264 6EHH 2GE 4.54545
265 4KU7 PCG 4.57516
266 1ID0 ANP 4.60526
267 5FU3 BGC BGC BGC 4.71698
268 2YLD CMO 4.72441
269 4YVN EBS 4.79705
270 5I35 ANP 4.79705
271 6E1Q CFA 4.79705
272 2OJW ADP 4.79705
273 5V3Y 5V8 4.79705
274 4A91 GLU 4.79705
275 5WS9 OXL 4.79705
276 4MS4 2C0 4.79705
277 6BYM HC3 4.92611
278 1WW5 SGA BGC 5
279 1Q23 FUA 5.02283
280 1GHE ACO 5.08475
281 5F6U 5VK 5.09554
282 4YGF AZM 5.12821
283 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 5.16605
284 4AG5 ADP 5.16605
285 3ETH ATP 5.16605
286 1VL0 NAI 5.16605
287 5TWO 7MV 5.16605
288 1TI7 NAP 5.16605
289 5WIU AQD 5.16605
290 6AD9 KK4 5.16605
291 1Z6Z NAP 5.16605
292 1RKX NAD 5.16605
293 2ZMF CMP 5.29101
294 5EYP LOC 5.32544
295 6E8I PTR 5.32544
296 1UYY BGC BGC 5.34351
297 5FLJ QUE 5.37634
298 1FK8 NAD 5.44747
299 5I8F ML1 5.45455
300 1SWG BTN 5.46875
301 5TH5 MET 5.53506
302 1F9V ADP 5.53506
303 5KWW 6YA 5.53506
304 4RSE A6V 5.53506
305 3MF2 AMP 5.53506
306 4RZ3 ADP 5.53506
307 4O9S 2RY 5.5814
308 1XXR MAN 5.59006
309 1YYE 196 5.59701
310 2EB5 OXL 5.61798
311 4K55 H6P 5.64516
312 2GTE VA 5.64516
313 1GT4 UNA 5.66038
314 5APK 76E 5.66038
315 5HZX 2GE 5.68182
316 4R38 RBF 5.71429
317 3O76 GTB 5.74163
318 6GR0 F8W 5.74713
319 3ZW2 NAG GAL FUC 5.74713
320 3ZW2 GLA NAG GAL FUC 5.74713
321 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 5.78231
322 1YRX FMN 5.78512
323 4RYV ZEA 5.80645
324 1YUC EPH 5.88235
325 1TQP ATP 5.90406
326 2PUL ACP 5.90406
327 4R78 AMP 5.90406
328 1LSH PLD 5.90406
329 3LRE ADP 5.90406
330 3X01 AMP 5.90406
331 2H8Z 8CM 5.90406
332 3ZDS OMD 5.90406
333 5E70 RCD 5.90406
334 5CK5 GDP 5.90406
335 4OUJ LBT 5.90406
336 2VL8 UDP 5.90406
337 1GPM AMP 5.90406
338 3RMK BML 5.90406
339 2VL8 CTS 5.90406
340 3H4S ADP 5.92593
341 2CM4 RCL 6
342 2BHW NEX 6.03448
343 5UNJ RJW 6.12245
344 1ZDU P3A 6.12245
345 5ZFJ 9BF 6.1674
346 4N9I PCG 6.19048
347 4IBF 1D5 6.20155
348 2IDV M7G 6.21469
349 1U3R 338 6.22407
350 2YJD YJD 6.25
351 1VRP ADP 6.27306
352 3S6X SIA GAL BGC 6.27306
353 1SKQ GDP 6.27306
354 2WPW ACO 6.27306
355 1NF8 BOG 6.28019
356 1KGI T4A 6.29921
357 2GQS ADP 6.32911
358 2GQS C2R 6.32911
359 1DZK PRZ 6.36943
360 2WJG GDP 6.38298
361 3OGN 3OG 6.45161
362 5CIC 51R 6.48148
363 1C1L GAL BGC 6.56934
364 4MOB ADP 6.64207
365 3I0O ADP 6.64207
366 5AE9 OKO 6.64207
367 6C1S EFV 6.64207
368 3WV6 GAL BGC 6.64207
369 3WVR AMP 6.64207
370 3WV6 GAL GLC 6.64207
371 1GSA ADP 6.64207
372 2CH5 NDG 6.64207
373 2VBA P4T 6.64207
374 4NV7 COA 6.64207
375 5J6A P46 6.64207
376 4H6B 10X 6.66667
377 4TUZ 36J 6.66667
378 4X6F 3XU 6.66667
379 4MG8 27J 6.66667
380 4MG7 27H 6.66667
381 4IXW IXW 6.69291
382 1V9A SAH 6.69456
383 2BJ4 OHT 6.74603
384 5AAV GW5 6.74603
385 3KMZ EQO 6.76692
386 4TV1 36M 6.77291