Receptor
PDB id Resolution Class Description Source Keywords
4WDW 1.94 Å EC: 1.1.1.62 17BETA-HSD5 IN COMPLEX WITH 3,6-DIHYDROPYRIDIN-1(2H)-YL(5-ME INDOL-2-YL)METHANONE HOMO SAPIENS ALDO-KETO REDUCTASE INHIBITOR OXIDOREDUCTASE-OXIDOREDUCTASEINHIBITOR COMPLEX
Ref.: STRUCTURES OF COMPLEXES OF TYPE 5 17 BETA-HYDROXYST DEHYDROGENASE WITH STRUCTURALLY DIVERSE INHIBITORS: INTO THE CONFORMATIONAL CHANGES UPON INHIBITOR BIND ACTA CRYSTALLOGR.,SECT.D V. 71 918 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAP B:401;
A:401;
 Valid;
Valid;
 none;
none;
 submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
WDW B:402;
A:402;
 Valid;
Valid;
 none;
none;
 submit data
240.3 C15 H16 N2 O Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1ZQ5 1.3 Å EC: 1.1.1.62 CRYSTAL STRUCTURE OF HUMAN ANDROGENIC 17BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 5 IN COMPLEXED WITH A POTENT INHIBITOR E M1404 HOMO SAPIENS (ALPHA/BETA)8 BARREL OXIDOREDUCTASE
Ref.: STRUCTURE-BASED INHIBITOR DESIGN FOR AN ENZYME THAT BINDS DIFFERENT STEROIDS: A POTENT INHIBITOR FOR HUMAN TYPE 5 17BETA-HYDROXYSTEROID DEHYDROGENASE. J.BIOL.CHEM. V. 282 8368 2007
Members (30)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1XF0 - ASD C19 H26 O2 C[C@]12CCC....
2 4XVE ic50 = 2.9 uM WDS C24 H28 N4 O2 S CCCCCN1C(=....
3 1S1R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 4FAM ic50 = 0.013 uM 0SZ C16 H15 N O4 S c1ccc2c(c1....
5 4YVV ic50 = 3.72 uM GBM C23 H28 Cl N3 O5 S COc1ccc(cc....
6 4WDU ic50 = 2.6 uM WDU C11 H8 Cl2 N4 O3 c1cc(ccc1C....
7 4DBS ic50 = 0.08 uM 0HV C17 H12 N2 O4 c1ccc2c(c1....
8 4WDX - WDX C17 H22 N2 O2 Cc1ccc2c(c....
9 4DBW ic50 = 0.1 uM 511 C18 H14 Cl N O4 COc1ccc2c(....
10 4WDT ic50 = 0.29 uM WDT C12 H9 N O5 S c1ccc(cc1)....
11 1RY8 - RUT C27 H30 O16 C[C@H]1[C@....
12 2FGB - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
13 4FAL ic50 = 0.05 uM 0T0 C17 H18 N2 O3 S CNC(=O)c1c....
14 4ZFC ic50 = 19.62 uM GCZ C15 H21 N3 O3 S Cc1ccc(cc1....
15 4H7C ic50 = 0.088 uM 10H C16 H20 N2 O3 S C[C@@H]1CC....
16 4FA3 ic50 = 0.032 uM 0SL C16 H17 N O4 S c1ccc2cc(c....
17 1RY0 - PG2 C20 H32 O5 CCCCC[C@@H....
18 2F38 ic50 = 6 uM 15M C25 H37 N O4 CCNC(=O)CC....
19 4YVX ic50 = 0.85 uM GMR C24 H34 N4 O5 S CCC1=C(CN(....
20 7C7H ic50 = 34 nM FJU C18 H16 N2 O3 [H]/N=C1/C....
21 4HMN ic50 = 0.11 uM 16J C15 H20 Cl N3 O2 c1cc(ccc1N....
22 4WDW - WDW C15 H16 N2 O Cc1ccc2c(c....
23 1ZQ5 Ki = 6.9 nM E04 C25 H33 N O3 CC1(CC[C@@....
24 1S2C Ki ~ 0.14 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
25 6F2U ic50 = 0.44 uM CJ2 C18 H15 F3 N4 O3 COc1ccc(cc....
26 6F78 ic50 = 0.26 uM CVN C15 H8 F6 N2 O2 c1cc(c2c(c....
27 7C7G ic50 = 27 nM FJR C17 H14 N2 O3 [H]/N=C1/C....
28 6GXK - FFW C20 H16 Cl N3 O4 Cc1c(c2cc(....
29 1S1P - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
30 7C7F - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (105)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1XF0 - ASD C19 H26 O2 C[C@]12CCC....
2 4XVE ic50 = 2.9 uM WDS C24 H28 N4 O2 S CCCCCN1C(=....
3 1S1R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 4FAM ic50 = 0.013 uM 0SZ C16 H15 N O4 S c1ccc2c(c1....
5 4YVV ic50 = 3.72 uM GBM C23 H28 Cl N3 O5 S COc1ccc(cc....
6 4WDU ic50 = 2.6 uM WDU C11 H8 Cl2 N4 O3 c1cc(ccc1C....
7 4DBS ic50 = 0.08 uM 0HV C17 H12 N2 O4 c1ccc2c(c1....
8 4WDX - WDX C17 H22 N2 O2 Cc1ccc2c(c....
9 4DBW ic50 = 0.1 uM 511 C18 H14 Cl N O4 COc1ccc2c(....
10 4WDT ic50 = 0.29 uM WDT C12 H9 N O5 S c1ccc(cc1)....
11 1RY8 - RUT C27 H30 O16 C[C@H]1[C@....
12 2FGB - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
13 4FAL ic50 = 0.05 uM 0T0 C17 H18 N2 O3 S CNC(=O)c1c....
14 4ZFC ic50 = 19.62 uM GCZ C15 H21 N3 O3 S Cc1ccc(cc1....
15 4H7C ic50 = 0.088 uM 10H C16 H20 N2 O3 S C[C@@H]1CC....
16 4FA3 ic50 = 0.032 uM 0SL C16 H17 N O4 S c1ccc2cc(c....
17 1RY0 - PG2 C20 H32 O5 CCCCC[C@@H....
18 2F38 ic50 = 6 uM 15M C25 H37 N O4 CCNC(=O)CC....
19 4YVX ic50 = 0.85 uM GMR C24 H34 N4 O5 S CCC1=C(CN(....
20 7C7H ic50 = 34 nM FJU C18 H16 N2 O3 [H]/N=C1/C....
21 4HMN ic50 = 0.11 uM 16J C15 H20 Cl N3 O2 c1cc(ccc1N....
22 4WDW - WDW C15 H16 N2 O Cc1ccc2c(c....
23 1ZQ5 Ki = 6.9 nM E04 C25 H33 N O3 CC1(CC[C@@....
24 1S2C Ki ~ 0.14 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
25 6F2U ic50 = 0.44 uM CJ2 C18 H15 F3 N4 O3 COc1ccc(cc....
26 6F78 ic50 = 0.26 uM CVN C15 H8 F6 N2 O2 c1cc(c2c(c....
27 7C7G ic50 = 27 nM FJR C17 H14 N2 O3 [H]/N=C1/C....
28 6GXK - FFW C20 H16 Cl N3 O4 Cc1c(c2cc(....
29 1S1P - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
30 7C7F - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
31 3V36 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
32 1Z89 Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
33 3LQL Kd = 1.64 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
34 1PWL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
35 3U2C ic50 = 0.4 uM SUZ C20 H17 F O3 S CC1=C(c2cc....
36 1T40 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
37 5OU0 ic50 = 0.21 uM AV5 C20 H14 Cl N3 O3 CC1=Nc2c(c....
38 3MC5 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
39 2PDH Kd = 227 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
40 2IKI Kd = 0.032 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
41 2PDU Kd = 2.5 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
42 1Z8A Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
43 3GHU - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
44 2IS7 Ki = 4.4 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
45 1MAR ic50 = 3 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
46 2ISF Ki = 360 uM PAC C8 H8 O2 c1ccc(cc1)....
47 3M0I Kd = 1.85 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
48 2IQ0 Ki = 68.6 uM 6NA C6 H12 O2 CCCCCC(=O)....
49 2DV0 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
50 4LB3 ic50 = 0.19 uM M15 C16 H12 Cl F I N O4 c1cc(c(cc1....
51 2NVD ic50 = 0.55 uM ITB C14 H9 N O7 S c1ccc2c(c1....
52 1IEI ic50 = 44 nM ZES C17 H11 Br Cl F N2 O4 c1cc2c(cc1....
53 2PD9 Kd = 8.3 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
54 2INZ Ki = 3.5 uM OHP C8 H8 O3 c1ccc(c(c1....
55 4LBR ic50 = 1.36 uM 4O9 C16 H11 Cl F2 I N O4 c1cc(c(cc1....
56 2QXW - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
57 1ABN - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
58 2HVN - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
59 2HV5 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
60 2INE Ki = 96 uM PAC C8 H8 O2 c1ccc(cc1)....
61 6F84 - CIT C6 H8 O7 C(C(=O)O)C....
62 3V35 Ki = 13.55 uM NTI C12 H9 N3 O5 S CC(=O)Oc1c....
63 3CMF - PDN C21 H26 O5 C[C@]12CC(....
64 3CAQ Kd = 528 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
65 3BV7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
66 3UZW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
67 3BUV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
68 3G1R Ki = 2.1 uM FIT C23 H36 N2 O2 C[C@]12CC[....
69 3CAS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70 3COT - STR C21 H30 O2 CC(=O)[C@H....
71 3UZY Ki = 47.1 uM BDT C19 H30 O2 C[C@]12CCC....
72 3BUR Ki = 14.45 uM TES C19 H28 O2 C[C@]12CC[....
73 3UZX - AOX C19 H30 O2 C[C@]12CC[....
74 3CAV - CI2 C21 H32 O2 CC(=O)[C@H....
75 5UXF Kd = 87 nM 2BA C20 H24 N10 O12 P2 c1nc(c2c(n....
76 6M7K - A A G n/a n/a
77 2HEJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
78 2IPF - FFA C19 H28 O2 C[C@]12CC[....
79 3CV6 ic50 = 50 uM HXS C18 H22 O2 CC[C@@H](c....
80 2IPG - FFA C19 H28 O2 C[C@]12CC[....
81 2P5N - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
82 1XJB Kd = 0.88 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
83 2HDJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
84 4L1W - STR C21 H30 O2 CC(=O)[C@H....
85 4L1X - STR C21 H30 O2 CC(=O)[C@H....
86 1J96 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
87 4XO7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
88 3NTY Ki = 0.86 nM 5P3 C13 H9 Cl O3 c1ccc(cc1)....
89 4XO6 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
90 1MRQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
91 3C3U Ki = 5.9 nM C2U C7 H4 Cl2 O3 c1c(cc(c(c....
92 2IPJ - FFA C19 H28 O2 C[C@]12CC[....
93 5LIW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
94 4JII ic50 = 0.62 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
95 4WEV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
96 4XZL - F49 C14 H10 Br4 N2 O5 COc1c(c(c(....
97 5LIK - W8X C16 H13 Br Cl N O4 c1cc(ccc1C....
98 3O3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
99 1Q5M - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
100 1Q13 - TES C19 H28 O2 C[C@]12CC[....
101 1EKO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
102 1AH0 - SBI C11 H9 F N2 O3 c1cc2c(cc1....
103 1CWN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
104 1AE4 Ki = 3 uM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
105 1AFS - TES C19 H28 O2 C[C@]12CC[....
50% Homology Family (244)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1XF0 - ASD C19 H26 O2 C[C@]12CCC....
2 4XVE ic50 = 2.9 uM WDS C24 H28 N4 O2 S CCCCCN1C(=....
3 1S1R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 4FAM ic50 = 0.013 uM 0SZ C16 H15 N O4 S c1ccc2c(c1....
5 4YVV ic50 = 3.72 uM GBM C23 H28 Cl N3 O5 S COc1ccc(cc....
6 4WDU ic50 = 2.6 uM WDU C11 H8 Cl2 N4 O3 c1cc(ccc1C....
7 4DBS ic50 = 0.08 uM 0HV C17 H12 N2 O4 c1ccc2c(c1....
8 4WDX - WDX C17 H22 N2 O2 Cc1ccc2c(c....
9 4DBW ic50 = 0.1 uM 511 C18 H14 Cl N O4 COc1ccc2c(....
10 4WDT ic50 = 0.29 uM WDT C12 H9 N O5 S c1ccc(cc1)....
11 1RY8 - RUT C27 H30 O16 C[C@H]1[C@....
12 2FGB - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
13 4FAL ic50 = 0.05 uM 0T0 C17 H18 N2 O3 S CNC(=O)c1c....
14 4ZFC ic50 = 19.62 uM GCZ C15 H21 N3 O3 S Cc1ccc(cc1....
15 4H7C ic50 = 0.088 uM 10H C16 H20 N2 O3 S C[C@@H]1CC....
16 4FA3 ic50 = 0.032 uM 0SL C16 H17 N O4 S c1ccc2cc(c....
17 1RY0 - PG2 C20 H32 O5 CCCCC[C@@H....
18 2F38 ic50 = 6 uM 15M C25 H37 N O4 CCNC(=O)CC....
19 4YVX ic50 = 0.85 uM GMR C24 H34 N4 O5 S CCC1=C(CN(....
20 7C7H ic50 = 34 nM FJU C18 H16 N2 O3 [H]/N=C1/C....
21 4HMN ic50 = 0.11 uM 16J C15 H20 Cl N3 O2 c1cc(ccc1N....
22 4WDW - WDW C15 H16 N2 O Cc1ccc2c(c....
23 1ZQ5 Ki = 6.9 nM E04 C25 H33 N O3 CC1(CC[C@@....
24 1S2C Ki ~ 0.14 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
25 6F2U ic50 = 0.44 uM CJ2 C18 H15 F3 N4 O3 COc1ccc(cc....
26 6F78 ic50 = 0.26 uM CVN C15 H8 F6 N2 O2 c1cc(c2c(c....
27 7C7G ic50 = 27 nM FJR C17 H14 N2 O3 [H]/N=C1/C....
28 6GXK - FFW C20 H16 Cl N3 O4 Cc1c(c2cc(....
29 1S1P - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
30 7C7F - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
31 1K8C - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
32 1Z9A - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
33 1SM9 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
34 1R38 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
35 1MI3 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
36 1YE6 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
37 1YE4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
38 6F81 - CIT C6 H8 O7 C(C(=O)O)C....
39 1AZ1 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
40 2PDK Kd = 270 nM SBI C11 H9 F N2 O3 c1cc2c(cc1....
41 3S3G ic50 = 2.39 uM TLT C15 H15 N O3 Cc1ccc(cc1....
42 4XZI Kd = 8894.2 nM F49 C14 H10 Br4 N2 O5 COc1c(c(c(....
43 6F8O - CIT C6 H8 O7 C(C(=O)O)C....
44 2PDJ Kd = 86.2 nM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
45 2ACQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
46 2PDN Kd = 3.8 uM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
47 2PDF Kd = 217 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
48 2PD5 Kd = 37 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
49 2IQD Ki = 25.5 uM LPA C8 H14 O2 S2 C1CSS[C@@H....
50 3LEN Kd = 2.56 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
51 2FZ9 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
52 2IPW Ki = 1 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
53 2IKH ic50 = 4.1 uM LIT C8 H5 N3 O6 S c1cc(oc1c2....
54 6F7R - CIT C6 H8 O7 C(C(=O)O)C....
55 1X98 ic50 = 11 uM FIS C12 H10 F N3 O4 c1cc2c(cc1....
56 2PDP Kd = 2.8 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
57 2PDC Kd = 256.4 nM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
58 2IKJ Kd = 0.04 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
59 3ONB - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
60 4XZH Kd = 91.1 nM 48I C13 H10 Cl N3 O6 c1cc(c(cc1....
61 2PDL Kd = 588 nM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
62 3M64 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
63 3ONC - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
64 3P2V Kd = 1.29 uM DOY C17 H15 N O3 S c1ccc(cc1)....
65 3BCJ - FIS C12 H10 F N3 O4 c1cc2c(cc1....
66 2PEV Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
67 1EL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
68 2IKG ic50 = 0.53 uM BTO C12 H11 N3 O5 c1cc(cc(c1....
69 4LAU ic50 = 0.71 uM W8X C16 H13 Br Cl N O4 c1cc(ccc1C....
70 2ACS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
71 1X97 ic50 = 0.57 uM FIR C12 H10 F N3 O4 c1cc2c(cc1....
72 4LAZ ic50 = 1.9 uM 1WW C16 H13 Cl I N O4 c1cc(ccc1C....
73 3Q67 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
74 5OUJ ic50 = 0.35 uM AW8 C20 H15 Cl F N3 O3 CC1=Nc2c(c....
75 2J8T - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
76 3G5E ic50 = 7 nM Q74 C17 H10 F3 N3 O2 S c1cc2c(cn(....
77 1ADS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
78 2PDQ Kd = 2 uM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
79 1US0 ic50 = 30 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
80 3LEP Kd = 0.11 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
81 1PWM - FID C12 H10 F N3 O4 c1cc2c(cc1....
82 1X96 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
83 3GHS - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
84 2PDW Kd = 37 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
85 5HA7 Kd = 0.21 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
86 2PDM Kd = 0.4 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
87 4QXI ic50 = 1.3 uM I98 C16 H14 Cl F N2 O4 c1cc(c(cc1....
88 2PDI Kd = 53.2 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
89 2ACU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
90 4QX4 ic50 = 0.097 uM 3E2 C11 H8 N4 O2 S c1ccc2c(c1....
91 3GHT - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
92 2I16 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
93 4IGS ic50 = 0.3 uM 64I C12 H2 F8 O2 c1(c(c(c(c....
94 2FZB - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
95 3LBO Kd = 21.9 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
96 3DN5 ic50 = 0.17 uM 53N C13 H11 N O4 S c1cc(cc(c1....
97 4LB4 ic50 = 0.3 uM 1WX C16 H9 Br Cl F4 N O4 c1cc(c(cc1....
98 3LD5 Kd = 1.19 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
99 2F2K - TGG C14 H21 N3 O10 S C(CC(=O)N[....
100 2DUZ - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
101 4JIR ic50 = 0.021 uM EPR C15 H13 N O3 S2 C/C(=Cc1cc....
102 3LZ3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
103 2HVO - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
104 2AGT ic50 = 9 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
105 2PDG Kd = 35.5 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
106 2I17 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
107 2PDX Kd = 2.38 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
108 3Q65 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
109 1T41 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
110 2PDB Kd = 97 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
111 6F82 - CIT C6 H8 O7 C(C(=O)O)C....
112 2FZD - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
113 1Z3N ic50 = 5 nM 3NA C18 H11 F3 N2 O2 S c1ccc2c(c1....
114 3T42 Ki = 107 nM 3T4 C17 H12 Cl N3 O6 c1cc(c(cc1....
115 2ACR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
116 2DUX - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
117 2PF8 Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
118 2PDY Kd = 158 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
119 3M4H Kd = 1.01 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
120 3LQG Kd = 0.301 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
121 2FZ8 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
122 2NVC ic50 = 0.14 uM ITA C16 H11 N O9 S c1ccc2c(c1....
123 5OUK ic50 = 0.26 uM AVT C21 H16 F N3 O4 CC1=Nc2c(c....
124 3GHR - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
125 2PFH Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
126 4LBS ic50 = 1.19 uM 4O8 C16 H11 Br Cl F2 N O4 c1cc(c(cc1....
127 3LZ5 Kd = 0.827 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
128 3MB9 Kd = 0.106 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
129 3V36 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
130 1Z89 Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
131 3LQL Kd = 1.64 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
132 1PWL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
133 3U2C ic50 = 0.4 uM SUZ C20 H17 F O3 S CC1=C(c2cc....
134 1T40 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
135 5OU0 ic50 = 0.21 uM AV5 C20 H14 Cl N3 O3 CC1=Nc2c(c....
136 3MC5 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
137 2PDH Kd = 227 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
138 2IKI Kd = 0.032 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
139 2PDU Kd = 2.5 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
140 1Z8A Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
141 3GHU - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
142 2IS7 Ki = 4.4 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
143 1MAR ic50 = 3 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
144 2ISF Ki = 360 uM PAC C8 H8 O2 c1ccc(cc1)....
145 3M0I Kd = 1.85 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
146 2IQ0 Ki = 68.6 uM 6NA C6 H12 O2 CCCCCC(=O)....
147 2DV0 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
148 4LB3 ic50 = 0.19 uM M15 C16 H12 Cl F I N O4 c1cc(c(cc1....
149 2NVD ic50 = 0.55 uM ITB C14 H9 N O7 S c1ccc2c(c1....
150 1IEI ic50 = 44 nM ZES C17 H11 Br Cl F N2 O4 c1cc2c(cc1....
151 2PD9 Kd = 8.3 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
152 2INZ Ki = 3.5 uM OHP C8 H8 O3 c1ccc(c(c1....
153 4LBR ic50 = 1.36 uM 4O9 C16 H11 Cl F2 I N O4 c1cc(c(cc1....
154 2QXW - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
155 1ABN - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
156 2HVN - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
157 2HV5 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
158 2INE Ki = 96 uM PAC C8 H8 O2 c1ccc(cc1)....
159 6F84 - CIT C6 H8 O7 C(C(=O)O)C....
160 3V35 Ki = 13.55 uM NTI C12 H9 N3 O5 S CC(=O)Oc1c....
161 3UZZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
162 3DOP - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
163 3CMF - PDN C21 H26 O5 C[C@]12CC(....
164 3CAQ Kd = 528 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
165 3BV7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
166 3UZW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
167 3BUV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
168 3G1R Ki = 2.1 uM FIT C23 H36 N2 O2 C[C@]12CC[....
169 3CAS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
170 3COT - STR C21 H30 O2 CC(=O)[C@H....
171 3UZY Ki = 47.1 uM BDT C19 H30 O2 C[C@]12CCC....
172 3BUR Ki = 14.45 uM TES C19 H28 O2 C[C@]12CC[....
173 3UZX - AOX C19 H30 O2 C[C@]12CC[....
174 3CAV - CI2 C21 H32 O2 CC(=O)[C@H....
175 5UXF Kd = 87 nM 2BA C20 H24 N10 O12 P2 c1nc(c2c(n....
176 6M7K - A A G n/a n/a
177 2HEJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
178 2IPF - FFA C19 H28 O2 C[C@]12CC[....
179 3CV6 ic50 = 50 uM HXS C18 H22 O2 CC[C@@H](c....
180 2IPG - FFA C19 H28 O2 C[C@]12CC[....
181 2P5N - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
182 3WG6 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
183 5Z6T - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
184 3H7U Kd = 163 nM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
185 5AZ1 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
186 1XJB Kd = 0.88 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
187 2HDJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
188 4L1W - STR C21 H30 O2 CC(=O)[C@H....
189 4L1X - STR C21 H30 O2 CC(=O)[C@H....
190 1J96 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
191 4XO7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
192 3NTY Ki = 0.86 nM 5P3 C13 H9 Cl O3 c1ccc(cc1)....
193 4XO6 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
194 1MRQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
195 3C3U Ki = 5.9 nM C2U C7 H4 Cl2 O3 c1c(cc(c(c....
196 2IPJ - FFA C19 H28 O2 C[C@]12CC[....
197 4ICC ic50 = 1 uM 64I C12 H2 F8 O2 c1(c(c(c(c....
198 4GAB ic50 = 33 uM FID C12 H10 F N3 O4 c1cc2c(cc1....
199 5M2F ic50 = 6.1 uM UV8 C24 H27 Br O2 CC(=Cc1ccc....
200 5LIX - MK4 C16 H11 Br3 Cl N O4 c1cc(c(cc1....
201 5LIY - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
202 4JIH ic50 = 0.33 uM EPR C15 H13 N O3 S2 C/C(=Cc1cc....
203 4XZN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
204 5LIU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
205 4GQG - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
206 4I5X ic50 = 0.76 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
207 1ZUA ic50 = 10 nM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
208 4XZM - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
209 5LIW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
210 4JII ic50 = 0.62 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
211 4WEV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
212 4XZL - F49 C14 H10 Br4 N2 O5 COc1c(c(c(....
213 5LIK - W8X C16 H13 Br Cl N O4 c1cc(ccc1C....
214 3QKZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
215 3O3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
216 1Q5M - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
217 1Q13 - TES C19 H28 O2 C[C@]12CC[....
218 1AH3 - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
219 1AH4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
220 1EKO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
221 1AH0 - SBI C11 H9 F N2 O3 c1cc2c(cc1....
222 2BGS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
223 2VDG - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
224 1ZGD - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
225 5JH2 - A2P C10 H15 N5 O10 P2 c1nc(c2c(n....
226 4IJR - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
227 4H8N - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
228 3H7R Kd = 584 nM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
229 1VBJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
230 5ZCM - NDP DTT n/a n/a
231 1VP5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
232 3WCZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
233 1A80 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
234 1M9H - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
235 1HQT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
236 3H4G ic50 = 2.5 uM FID C12 H10 F N3 O4 c1cc2c(cc1....
237 3CV7 Ki = 5.9 nM C2U C7 H4 Cl2 O3 c1c(cc(c(c....
238 1CWN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
239 1AE4 Ki = 3 uM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
240 4OTK - MLI C3 H2 O4 C(C(=O)[O-....
241 1C9W - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
242 1FRB Kd = 30 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
243 1AFS - TES C19 H28 O2 C[C@]12CC[....
244 3KRB - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NAP; Similar ligands found: 140
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 NAD IBO 0.716667 0.972222
8 NAD TDB 0.716667 0.972222
9 A3D 0.712 0.972603
10 NBP 0.707692 0.935065
11 NHD 0.68254 0.958904
12 NJP 0.661417 0.972973
13 NFD 0.658915 0.934211
14 DND 0.619048 0.959459
15 AMP NAD 0.606061 0.958904
16 ZID 0.605839 0.972603
17 NAQ 0.59854 0.922078
18 ATR 0.59292 0.917808
19 NAE 0.591241 0.946667
20 NDE 0.58042 0.986301
21 A22 0.571429 0.958904
22 NAJ 0.567164 0.986111
23 A2R 0.563025 0.932432
24 NDC 0.561644 0.922078
25 NA7 0.552846 0.907895
26 ODP 0.551471 0.935065
27 A2P 0.539823 0.930556
28 8ID 0.537313 0.910256
29 NAD BBN 0.525974 0.865854
30 NPW 0.525547 0.8875
31 NZQ 0.521739 0.910256
32 CNA 0.521739 0.959459
33 NAD CJ3 0.519231 0.835294
34 NDP 0.514493 0.922078
35 PO4 PO4 A A A A PO4 0.503937 0.930556
36 1DG 0.503401 0.922078
37 DG1 0.503401 0.922078
38 TXP 0.5 0.922078
39 NMN AMP PO4 0.492958 0.921053
40 XNP 0.492958 0.875
41 25L 0.492308 0.958904
42 25A 0.492063 0.972222
43 NAD NDT 0.490909 0.747368
44 NMN 0.486726 0.888889
45 NGD 0.485714 0.935065
46 9JJ 0.481707 0.8875
47 2AM 0.477876 0.891892
48 NDP DTT 0.461538 0.843373
49 ADP 0.458333 0.945205
50 ADP MG 0.454545 0.944444
51 ADP BEF 0.454545 0.944444
52 A7R 0.452555 0.846154
53 PAP 0.451613 0.931507
54 A2D 0.445378 0.945205
55 AN2 0.442623 0.932432
56 7L1 0.441558 0.777778
57 ADP PO3 0.44 0.944444
58 AGS 0.44 0.896104
59 ATP MG 0.44 0.944444
60 M33 0.439024 0.906667
61 AR6 AR6 0.438849 0.945205
62 BA3 0.438017 0.945205
63 VO4 ADP 0.4375 0.945946
64 BEF ADP 0.436508 0.918919
65 OAD 0.43609 0.92
66 ADP BMA 0.43609 0.92
67 DQV 0.435714 0.958904
68 HEJ 0.435484 0.945205
69 ATP 0.435484 0.945205
70 OOB 0.435115 0.958904
71 AP5 0.434426 0.945205
72 B4P 0.434426 0.945205
73 GAP 0.433071 0.92
74 0WD 0.432432 0.922078
75 5FA 0.432 0.945205
76 2A5 0.432 0.87013
77 AQP 0.432 0.945205
78 AT4 0.430894 0.907895
79 HQG 0.430769 0.932432
80 00A 0.428571 0.909091
81 8LQ 0.427481 0.907895
82 DAL AMP 0.427481 0.932432
83 CA0 0.427419 0.92
84 ANP MG 0.426357 0.932432
85 ALF ADP 0.426357 0.871795
86 9X8 0.425373 0.871795
87 KG4 0.424 0.92
88 ACP 0.424 0.92
89 NAJ PZO 0.423841 0.897436
90 9SN 0.423358 0.897436
91 WAQ 0.422222 0.884615
92 ACQ 0.421875 0.92
93 V3L 0.421875 0.945205
94 ADQ 0.421053 0.92
95 AR6 0.420635 0.918919
96 APR 0.420635 0.918919
97 ATP A 0.42029 0.958333
98 ATP A A A 0.42029 0.958333
99 CO7 0.419753 0.786517
100 3OD 0.419118 0.92
101 1ZZ 0.419118 0.841463
102 DLL 0.41791 0.958904
103 AD9 0.417323 0.92
104 OVE 0.416667 0.857143
105 NAX 0.416667 0.875
106 QA7 0.416667 0.896104
107 MYR AMP 0.416058 0.841463
108 AV2 0.415385 0.868421
109 A3P 0.414634 0.944444
110 NNR 0.414414 0.72973
111 ALF ADP 3PG 0.413793 0.8625
112 OMR 0.413793 0.831325
113 6YZ 0.412214 0.92
114 ANP 0.410853 0.92
115 A1R 0.410448 0.860759
116 45A 0.409836 0.893333
117 ABM 0.409836 0.893333
118 AMP 0.408333 0.944444
119 A 0.408333 0.944444
120 SON 0.408 0.933333
121 PPS 0.407692 0.829268
122 8LE 0.407692 0.896104
123 5AL 0.407692 0.932432
124 NAI 0.406897 0.909091
125 7D3 0.406504 0.857143
126 AMP MG 0.404959 0.930556
127 ADX 0.404762 0.829268
128 ATF 0.40458 0.907895
129 3UK 0.404412 0.945946
130 AMP DBH 0.404255 0.894737
131 139 0.402685 0.875
132 50T 0.401575 0.906667
133 8LH 0.401515 0.907895
134 SRP 0.401515 0.907895
135 B5V 0.40146 0.933333
136 3AM 0.4 0.90411
137 B5M 0.4 0.921053
138 A3R 0.4 0.860759
139 KMQ 0.4 0.883117
140 FA5 0.4 0.933333
Ligand no: 2; Ligand: WDW; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 WDW 1 1
2 WDX 0.550725 0.792453
Similar Ligands (3D)
Ligand no: 1; Ligand: NAP; Similar ligands found: 4
No: Ligand Similarity coefficient
1 TXD 0.9146
2 6V0 0.9079
3 AP0 0.8967
4 TXE 0.8646
Ligand no: 2; Ligand: WDW; Similar ligands found: 425
No: Ligand Similarity coefficient
1 4AU 0.9601
2 CX5 0.9416
3 MQR 0.9363
4 MQS 0.9318
5 IDZ 0.9308
6 272 0.9287
7 SNJ 0.9286
8 C0V 0.9260
9 3F4 0.9256
10 88X 0.9252
11 SZ5 0.9250
12 NZ4 0.9246
13 DFL 0.9242
14 1V1 0.9218
15 IPJ 0.9213
16 20D 0.9209
17 6DQ 0.9205
18 LI7 0.9205
19 FHV 0.9198
20 JVD 0.9186
21 A9B 0.9186
22 JF5 0.9184
23 1XS 0.9181
24 S45 0.9181
25 U4J 0.9178
26 A73 0.9178
27 25F 0.9176
28 0UL 0.9157
29 D25 0.9154
30 BXS 0.9142
31 1UZ 0.9136
32 47X 0.9133
33 PIQ 0.9132
34 7G2 0.9130
35 1HP 0.9130
36 4MP 0.9127
37 GJG 0.9127
38 YE6 0.9127
39 0MB 0.9126
40 HH6 0.9125
41 FX5 0.9124
42 6H2 0.9123
43 0DF 0.9116
44 RGK 0.9114
45 JFS 0.9112
46 ESJ 0.9111
47 856 0.9108
48 5KN 0.9107
49 J1K 0.9105
50 5R9 0.9105
51 PZX 0.9104
52 CWP 0.9102
53 TVC 0.9091
54 NKI 0.9088
55 A8D 0.9087
56 6QT 0.9087
57 S46 0.9086
58 08C 0.9085
59 7EH 0.9085
60 Q92 0.9082
61 KU1 0.9081
62 NPX 0.9080
63 5VU 0.9077
64 DBE 0.9077
65 THM 0.9075
66 ZW2 0.9074
67 97K 0.9073
68 A63 0.9072
69 A9E 0.9072
70 5M2 0.9063
71 9ME 0.9060
72 RF2 0.9057
73 WLH 0.9055
74 LR2 0.9050
75 9JT 0.9049
76 C4E 0.9048
77 833 0.9048
78 XEV 0.9046
79 5TO 0.9046
80 CUQ 0.9042
81 JMM 0.9042
82 A05 0.9042
83 338 0.9040
84 WCU 0.9039
85 GF7 0.9038
86 124 0.9037
87 AJ1 0.9032
88 7G0 0.9032
89 Q8D 0.9031
90 G2V 0.9029
91 00G 0.9026
92 AP6 0.9026
93 1V8 0.9023
94 M3W 0.9019
95 SJR 0.9017
96 OLU 0.9016
97 RDV 0.9015
98 6BK 0.9013
99 F40 0.9008
100 4GU 0.9004
101 Q8G 0.9003
102 0OY 0.9002
103 7ZO 0.8999
104 9MK 0.8998
105 3G3 0.8997
106 AJG 0.8995
107 1V4 0.8994
108 UN9 0.8993
109 XYP XYP 0.8991
110 Q2S 0.8989
111 TVZ 0.8987
112 4ZF 0.8987
113 91F 0.8986
114 1SF 0.8986
115 E9L 0.8982
116 1FL 0.8978
117 DFV 0.8978
118 4EU 0.8976
119 39R 0.8975
120 EES 0.8975
121 8CC 0.8973
122 2QV 0.8972
123 VT3 0.8968
124 2QU 0.8967
125 U55 0.8967
126 QTK 0.8966
127 KWV 0.8965
128 27M 0.8962
129 1UR 0.8961
130 5ZM 0.8957
131 L2K 0.8955
132 4K2 0.8952
133 0K7 0.8951
134 CDJ 0.8947
135 4HG 0.8947
136 S1D 0.8946
137 2LW 0.8939
138 68C 0.8936
139 JVB 0.8934
140 JSX 0.8933
141 5E5 0.8928
142 RPN 0.8928
143 0NJ 0.8927
144 1AJ 0.8924
145 5B2 0.8921
146 JCQ 0.8921
147 XYS XYS 0.8920
148 P2L 0.8920
149 VBC 0.8919
150 5WK 0.8918
151 BVS 0.8918
152 6C8 0.8918
153 9CE 0.8917
154 T21 0.8916
155 IXG 0.8912
156 P4L 0.8912
157 NAR 0.8908
158 5YA 0.8907
159 1V0 0.8907
160 3WL 0.8906
161 BZM 0.8906
162 90G 0.8902
163 A64 0.8900
164 F91 0.8899
165 NVS 0.8897
166 LWA 0.8896
167 QTD 0.8896
168 BGK 0.8895
169 3CA 0.8895
170 22T 0.8894
171 AD6 0.8894
172 4CN 0.8894
173 40N 0.8893
174 FHI 0.8893
175 6C5 0.8890
176 1UT 0.8888
177 5F8 0.8887
178 Q4G 0.8885
179 W8L 0.8885
180 X2L 0.8881
181 2D2 0.8880
182 4KN 0.8879
183 JOT 0.8878
184 EEK 0.8877
185 UN3 0.8876
186 7L4 0.8876
187 1Q1 0.8876
188 797 0.8874
189 GEN 0.8874
190 28A 0.8872
191 MKN 0.8872
192 Q0K 0.8871
193 15Q 0.8871
194 WVV 0.8871
195 LIT 0.8870
196 BXZ 0.8868
197 47V 0.8868
198 1V3 0.8865
199 DDC 0.8858
200 4NR 0.8857
201 XDL XYP 0.8856
202 XIL 0.8856
203 CWE 0.8856
204 7PJ 0.8854
205 0OM 0.8853
206 IQQ 0.8852
207 3D8 0.8848
208 C4F 0.8848
209 S0J 0.8846
210 H2W 0.8846
211 AVX 0.8843
212 5R8 0.8842
213 49P 0.8841
214 LVY 0.8840
215 LOX XYP 0.8838
216 X2M 0.8837
217 D1Y 0.8836
218 RKY 0.8836
219 5C1 0.8836
220 BRY 0.8833
221 6C9 0.8833
222 H4B 0.8831
223 AGI 0.8830
224 2OX 0.8829
225 3IP 0.8827
226 TEF 0.8826
227 B5A 0.8825
228 6FX 0.8825
229 NK5 0.8823
230 4UM 0.8823
231 6JM 0.8821
232 121 0.8821
233 68B 0.8818
234 O9Z 0.8818
235 IXM 0.8817
236 5AD 0.8814
237 L5D 0.8812
238 AJ4 0.8812
239 NXB 0.8811
240 FCW 0.8809
241 DXK 0.8803
242 4P9 0.8803
243 7VF 0.8802
244 FSE 0.8802
245 NIF 0.8801
246 ZZA 0.8799
247 AUV 0.8798
248 LU2 0.8798
249 5FL 0.8798
250 NAL 0.8796
251 Z25 0.8796
252 XYP XIM 0.8795
253 D1G 0.8794
254 NEU 0.8792
255 MT6 0.8791
256 2L1 0.8789
257 HPX 0.8787
258 OJD 0.8787
259 3JC 0.8787
260 7FZ 0.8784
261 K7H 0.8783
262 G30 0.8781
263 35K 0.8778
264 6FG 0.8776
265 2JX 0.8775
266 7LU 0.8775
267 TH1 0.8774
268 OJ7 0.8774
269 6C4 0.8774
270 P4T 0.8774
271 6MW 0.8772
272 G8V 0.8772
273 5O6 0.8771
274 5ER 0.8770
275 TRP 0.8768
276 H2B 0.8768
277 7PS 0.8767
278 D64 0.8765
279 1OT 0.8763
280 3AD 0.8762
281 3GX 0.8762
282 CT0 0.8762
283 5NN 0.8760
284 AZY 0.8759
285 BMC 0.8758
286 5WW 0.8755
287 LZ4 0.8752
288 0QV 0.8752
289 PFT 0.8750
290 S0B 0.8747
291 FNT 0.8747
292 0LA 0.8747
293 XI7 0.8745
294 M4N 0.8743
295 B7H 0.8743
296 5S9 0.8742
297 XYP XDN 0.8742
298 XDN XYP 0.8742
299 6DH 0.8740
300 8V8 0.8739
301 3CX 0.8739
302 EZB 0.8737
303 0XR 0.8737
304 SQM 0.8736
305 4FF 0.8735
306 38E 0.8735
307 EMU 0.8731
308 AVA 0.8730
309 123 0.8728
310 TPM 0.8727
311 UMP 0.8726
312 FTK 0.8723
313 FT1 0.8722
314 ZEA 0.8722
315 0LO 0.8722
316 1ER 0.8721
317 EAT 0.8718
318 3D3 0.8714
319 57D 0.8714
320 JE7 0.8712
321 8UY 0.8712
322 2P3 0.8711
323 RYJ 0.8705
324 E98 0.8705
325 D5F 0.8702
326 XIF XYP 0.8701
327 6XC 0.8701
328 U14 0.8699
329 MMJ 0.8699
330 UAY 0.8699
331 5P7 0.8697
332 1Q4 0.8697
333 R7T 0.8695
334 HWB 0.8687
335 WV7 0.8687
336 4G2 0.8686
337 G14 0.8686
338 T5J 0.8683
339 SGW 0.8683
340 BBY 0.8682
341 WG8 0.8681
342 TI7 0.8679
343 JA3 0.8677
344 B4L 0.8677
345 J8D 0.8675
346 HHB 0.8674
347 3D1 0.8673
348 FQY 0.8673
349 5P3 0.8670
350 XYS XYP 0.8667
351 JPB 0.8667
352 28E 0.8666
353 QTJ 0.8664
354 MEX 0.8664
355 0DJ 0.8658
356 3C5 0.8657
357 1Q2 0.8657
358 KUP 0.8656
359 28B 0.8656
360 1CE 0.8656
361 2UV 0.8655
362 HBI 0.8653
363 S1C 0.8652
364 BHS 0.8652
365 HPK 0.8651
366 STV 0.8651
367 27K 0.8651
368 WA2 0.8650
369 KLE 0.8649
370 5SJ 0.8647
371 A6W 0.8646
372 NU3 0.8645
373 XYP XIF 0.8644
374 X29 0.8641
375 H35 0.8641
376 GJW 0.8639
377 1HR 0.8639
378 11X 0.8639
379 KHP 0.8638
380 83D 0.8636
381 RE4 0.8635
382 KLS 0.8633
383 X6W 0.8632
384 U12 0.8627
385 FT2 0.8626
386 VJJ 0.8620
387 J84 0.8617
388 I0D 0.8615
389 KW7 0.8612
390 51Y 0.8612
391 613 0.8608
392 6F3 0.8603
393 7KE 0.8603
394 B98 0.8599
395 CC5 0.8598
396 4AB 0.8597
397 5F1 0.8596
398 O9T 0.8594
399 TYP 0.8591
400 3Q0 0.8590
401 DUR 0.8589
402 3VQ 0.8586
403 MI2 0.8582
404 T98 0.8580
405 PJK 0.8579
406 FCD 0.8576
407 PRH 0.8574
408 EEY 0.8572
409 LWS 0.8570
410 5TT 0.8567
411 4FP 0.8566
412 6WR 0.8565
413 LTN 0.8562
414 QAD 0.8560
415 EUH 0.8550
416 0FR 0.8546
417 LL1 0.8546
418 37E 0.8544
419 ZSP 0.8543
420 HPZ 0.8542
421 5DE 0.8537
422 JXQ 0.8536
423 22M 0.8525
424 MBE 0.8524
425 3IL 0.8511
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1ZQ5; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1zq5.bio1) has 57 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1ZQ5; Ligand: E04; 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: 1zq5.bio1) has 57 residues
No: Leader PDB Ligand Sequence Similarity
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