Receptor
PDB id Resolution Class Description Source Keywords
1RY8 1.69 Å EC: 1.-.-.- PROSTAGLANDIN F SYNTHASE COMPLEXED WITH NADPH AND RUTIN HOMO SAPIENS PROSTAGLANDIN F SYNTHASE AKR1C3 RUTIN OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF HUMAN PROSTAGLANDIN F SYNTHASE (AKR1C3). BIOCHEMISTRY V. 43 2188 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NDP A:2324;
B:3324;
Valid;
Valid;
none;
none;
submit data
745.421 C21 H30 N7 O17 P3 c1nc(...
RUT A:2325;
B:3325;
Valid;
Valid;
none;
none;
submit data
610.517 C27 H30 O16 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1ZQ5 1.3 Å EC: 1.-.-.- 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 (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 352 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 4HMN ic50 = 0.11 uM 16J C15 H20 Cl N3 O2 c1cc(ccc1N....
21 4WDW - WDW C15 H16 N2 O Cc1ccc2c(c....
22 1ZQ5 Ki = 6.9 nM E04 C25 H33 N O3 CC1(CC[C@@....
23 1S2C Ki ~ 0.14 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
24 6F2U ic50 = 0.44 uM CJ2 C18 H15 F3 N4 O3 COc1ccc(cc....
25 6F78 ic50 = 0.26 uM CVN C15 H8 F6 N2 O2 c1cc(c2c(c....
26 6GXK - FFW C20 H16 Cl N3 O4 Cc1c(c2cc(....
27 1S1P - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (102)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 311 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 4HMN ic50 = 0.11 uM 16J C15 H20 Cl N3 O2 c1cc(ccc1N....
21 4WDW - WDW C15 H16 N2 O Cc1ccc2c(c....
22 1ZQ5 Ki = 6.9 nM E04 C25 H33 N O3 CC1(CC[C@@....
23 1S2C Ki ~ 0.14 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
24 6F2U ic50 = 0.44 uM CJ2 C18 H15 F3 N4 O3 COc1ccc(cc....
25 6F78 ic50 = 0.26 uM CVN C15 H8 F6 N2 O2 c1cc(c2c(c....
26 6GXK - FFW C20 H16 Cl N3 O4 Cc1c(c2cc(....
27 1S1P - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
28 3V36 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
29 1Z89 Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
30 3LQL Kd = 1.64 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
31 1PWL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
32 3U2C ic50 = 0.4 uM SUZ C20 H17 F O3 S CC1=C(c2cc....
33 1T40 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
34 5OU0 ic50 = 0.21 uM AV5 C20 H14 Cl N3 O3 CC1=Nc2c(c....
35 3MC5 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
36 2PDH Kd = 227 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
37 2IKI Kd = 0.032 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
38 2PDU Kd = 2.5 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
39 1Z8A Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
40 3GHU - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
41 2IS7 Ki = 4.4 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
42 1MAR ic50 = 3 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
43 2ISF Ki = 360 uM PAC C8 H8 O2 c1ccc(cc1)....
44 3M0I Kd = 1.85 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
45 2IQ0 Ki = 68.6 uM 6NA C6 H12 O2 CCCCCC(=O)....
46 2DV0 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
47 4LB3 ic50 = 0.19 uM M15 C16 H12 Cl F I N O4 c1cc(c(cc1....
48 2NVD ic50 = 0.55 uM ITB C14 H9 N O7 S c1ccc2c(c1....
49 1IEI ic50 = 44 nM ZES C17 H11 Br Cl F N2 O4 c1cc2c(cc1....
50 2PD9 Kd = 8.3 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
51 2INZ Ki = 3.5 uM OHP C8 H8 O3 c1ccc(c(c1....
52 4LBR ic50 = 1.36 uM 4O9 C16 H11 Cl F2 I N O4 c1cc(c(cc1....
53 2QXW - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
54 1ABN - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
55 2HVN - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
56 2HV5 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
57 2INE Ki = 96 uM PAC C8 H8 O2 c1ccc(cc1)....
58 6F84 - CIT C6 H8 O7 C(C(=O)O)C....
59 3V35 Ki = 13.55 uM NTI C12 H9 N3 O5 S CC(=O)Oc1c....
60 3CMF - PDN C21 H26 O5 C[C@]12CC(....
61 3CAQ Kd = 528 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
62 3BV7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
63 3UZW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
64 3BUV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
65 3G1R Ki = 2.1 uM FIT C23 H36 N2 O2 C[C@]12CC[....
66 3CAS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
67 3COT - STR C21 H30 O2 CC(=O)[C@H....
68 3UZY Ki = 47.1 uM BDT C19 H30 O2 C[C@]12CCC....
69 3BUR Ki = 14.45 uM TES C19 H28 O2 C[C@]12CC[....
70 3UZX - AOX C19 H30 O2 C[C@]12CC[....
71 3CAV - CI2 C21 H32 O2 CC(=O)[C@H....
72 5UXF Kd = 87 nM 2BA C20 H24 N10 O12 P2 c1nc(c2c(n....
73 6M7K - A A G n/a n/a
74 2HEJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
75 2IPF - FFA C19 H28 O2 C[C@]12CC[....
76 3CV6 ic50 = 50 uM HXS C18 H22 O2 CC[C@@H](c....
77 2IPG - FFA C19 H28 O2 C[C@]12CC[....
78 2P5N - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
79 1XJB Kd = 0.88 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
80 2HDJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
81 4L1W - STR C21 H30 O2 CC(=O)[C@H....
82 4L1X - STR C21 H30 O2 CC(=O)[C@H....
83 1J96 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
84 4XO7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
85 3NTY Ki = 0.86 nM 5P3 C13 H9 Cl O3 c1ccc(cc1)....
86 4XO6 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
87 1MRQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
88 3C3U Ki = 5.9 nM C2U C7 H4 Cl2 O3 c1c(cc(c(c....
89 2IPJ - FFA C19 H28 O2 C[C@]12CC[....
90 5LIW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
91 4JII ic50 = 0.62 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
92 4WEV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
93 4XZL - F49 C14 H10 Br4 N2 O5 COc1c(c(c(....
94 5LIK - W8X C16 H13 Br Cl N O4 c1cc(ccc1C....
95 3O3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
96 1Q5M - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
97 1Q13 - TES C19 H28 O2 C[C@]12CC[....
98 1EKO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
99 1AH0 - SBI C11 H9 F N2 O3 c1cc2c(cc1....
100 1CWN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
101 1AE4 Ki = 3 uM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
102 1AFS - TES C19 H28 O2 C[C@]12CC[....
50% Homology Family (241)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 207 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 4HMN ic50 = 0.11 uM 16J C15 H20 Cl N3 O2 c1cc(ccc1N....
21 4WDW - WDW C15 H16 N2 O Cc1ccc2c(c....
22 1ZQ5 Ki = 6.9 nM E04 C25 H33 N O3 CC1(CC[C@@....
23 1S2C Ki ~ 0.14 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
24 6F2U ic50 = 0.44 uM CJ2 C18 H15 F3 N4 O3 COc1ccc(cc....
25 6F78 ic50 = 0.26 uM CVN C15 H8 F6 N2 O2 c1cc(c2c(c....
26 6GXK - FFW C20 H16 Cl N3 O4 Cc1c(c2cc(....
27 1S1P - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
28 1K8C - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
29 1Z9A - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
30 1SM9 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
31 1R38 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
32 1MI3 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
33 1YE6 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
34 1YE4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
35 6F81 - CIT C6 H8 O7 C(C(=O)O)C....
36 1AZ1 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
37 2PDK Kd = 270 nM SBI C11 H9 F N2 O3 c1cc2c(cc1....
38 3S3G ic50 = 2.39 uM TLT C15 H15 N O3 Cc1ccc(cc1....
39 4XZI Kd = 8894.2 nM F49 C14 H10 Br4 N2 O5 COc1c(c(c(....
40 6F8O - CIT C6 H8 O7 C(C(=O)O)C....
41 2PDJ Kd = 86.2 nM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
42 2ACQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
43 2PDN Kd = 3.8 uM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
44 2PDF Kd = 217 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
45 2PD5 Kd = 37 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
46 2IQD Ki = 25.5 uM LPA C8 H14 O2 S2 C1CSS[C@@H....
47 3LEN Kd = 2.56 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
48 2FZ9 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
49 2IPW Ki = 1 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
50 2IKH ic50 = 4.1 uM LIT C8 H5 N3 O6 S c1cc(oc1c2....
51 6F7R - CIT C6 H8 O7 C(C(=O)O)C....
52 1X98 ic50 = 11 uM FIS C12 H10 F N3 O4 c1cc2c(cc1....
53 2PDP Kd = 2.8 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
54 2PDC Kd = 256.4 nM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
55 2IKJ Kd = 0.04 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
56 3ONB - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
57 4XZH Kd = 91.1 nM 48I C13 H10 Cl N3 O6 c1cc(c(cc1....
58 2PDL Kd = 588 nM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
59 3M64 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
60 3ONC - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
61 3P2V Kd = 1.29 uM DOY C17 H15 N O3 S c1ccc(cc1)....
62 3BCJ - FIS C12 H10 F N3 O4 c1cc2c(cc1....
63 2PEV Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
64 1EL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
65 2IKG ic50 = 0.53 uM BTO C12 H11 N3 O5 c1cc(cc(c1....
66 4LAU ic50 = 0.71 uM W8X C16 H13 Br Cl N O4 c1cc(ccc1C....
67 2ACS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
68 1X97 ic50 = 0.57 uM FIR C12 H10 F N3 O4 c1cc2c(cc1....
69 4LAZ ic50 = 1.9 uM 1WW C16 H13 Cl I N O4 c1cc(ccc1C....
70 3Q67 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
71 5OUJ ic50 = 0.35 uM AW8 C20 H15 Cl F N3 O3 CC1=Nc2c(c....
72 2J8T - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
73 3G5E ic50 = 7 nM Q74 C17 H10 F3 N3 O2 S c1cc2c(cn(....
74 1ADS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
75 2PDQ Kd = 2 uM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
76 1US0 ic50 = 30 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
77 3LEP Kd = 0.11 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
78 1PWM - FID C12 H10 F N3 O4 c1cc2c(cc1....
79 1X96 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
80 3GHS - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
81 2PDW Kd = 37 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
82 5HA7 Kd = 0.21 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
83 2PDM Kd = 0.4 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
84 4QXI ic50 = 1.3 uM I98 C16 H14 Cl F N2 O4 c1cc(c(cc1....
85 2PDI Kd = 53.2 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
86 2ACU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
87 4QX4 ic50 = 0.097 uM 3E2 C11 H8 N4 O2 S c1ccc2c(c1....
88 3GHT - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
89 2I16 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
90 4IGS ic50 = 0.3 uM 64I C12 H2 F8 O2 c1(c(c(c(c....
91 2FZB - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
92 3LBO Kd = 21.9 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
93 3DN5 ic50 = 0.17 uM 53N C13 H11 N O4 S c1cc(cc(c1....
94 4LB4 ic50 = 0.3 uM 1WX C16 H9 Br Cl F4 N O4 c1cc(c(cc1....
95 3LD5 Kd = 1.19 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
96 2F2K - TGG C14 H21 N3 O10 S C(CC(=O)N[....
97 2DUZ - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
98 4JIR ic50 = 0.021 uM EPR C15 H13 N O3 S2 C/C(=Cc1cc....
99 3LZ3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
100 2HVO - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
101 2AGT ic50 = 9 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
102 2PDG Kd = 35.5 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
103 2I17 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
104 2PDX Kd = 2.38 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
105 3Q65 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
106 1T41 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
107 2PDB Kd = 97 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
108 6F82 - CIT C6 H8 O7 C(C(=O)O)C....
109 2FZD - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
110 1Z3N ic50 = 5 nM 3NA C18 H11 F3 N2 O2 S c1ccc2c(c1....
111 3T42 Ki = 107 nM 3T4 C17 H12 Cl N3 O6 c1cc(c(cc1....
112 2ACR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
113 2DUX - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
114 2PF8 Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
115 2PDY Kd = 158 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
116 3M4H Kd = 1.01 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
117 3LQG Kd = 0.301 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
118 2FZ8 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
119 2NVC ic50 = 0.14 uM ITA C16 H11 N O9 S c1ccc2c(c1....
120 5OUK ic50 = 0.26 uM AVT C21 H16 F N3 O4 CC1=Nc2c(c....
121 3GHR - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
122 2PFH Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
123 4LBS ic50 = 1.19 uM 4O8 C16 H11 Br Cl F2 N O4 c1cc(c(cc1....
124 3LZ5 Kd = 0.827 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
125 3MB9 Kd = 0.106 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
126 3V36 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
127 1Z89 Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
128 3LQL Kd = 1.64 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
129 1PWL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
130 3U2C ic50 = 0.4 uM SUZ C20 H17 F O3 S CC1=C(c2cc....
131 1T40 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
132 5OU0 ic50 = 0.21 uM AV5 C20 H14 Cl N3 O3 CC1=Nc2c(c....
133 3MC5 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
134 2PDH Kd = 227 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
135 2IKI Kd = 0.032 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
136 2PDU Kd = 2.5 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
137 1Z8A Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
138 3GHU - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
139 2IS7 Ki = 4.4 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
140 1MAR ic50 = 3 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
141 2ISF Ki = 360 uM PAC C8 H8 O2 c1ccc(cc1)....
142 3M0I Kd = 1.85 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
143 2IQ0 Ki = 68.6 uM 6NA C6 H12 O2 CCCCCC(=O)....
144 2DV0 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
145 4LB3 ic50 = 0.19 uM M15 C16 H12 Cl F I N O4 c1cc(c(cc1....
146 2NVD ic50 = 0.55 uM ITB C14 H9 N O7 S c1ccc2c(c1....
147 1IEI ic50 = 44 nM ZES C17 H11 Br Cl F N2 O4 c1cc2c(cc1....
148 2PD9 Kd = 8.3 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
149 2INZ Ki = 3.5 uM OHP C8 H8 O3 c1ccc(c(c1....
150 4LBR ic50 = 1.36 uM 4O9 C16 H11 Cl F2 I N O4 c1cc(c(cc1....
151 2QXW - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
152 1ABN - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
153 2HVN - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
154 2HV5 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
155 2INE Ki = 96 uM PAC C8 H8 O2 c1ccc(cc1)....
156 6F84 - CIT C6 H8 O7 C(C(=O)O)C....
157 3V35 Ki = 13.55 uM NTI C12 H9 N3 O5 S CC(=O)Oc1c....
158 3UZZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
159 3DOP - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
160 3CMF - PDN C21 H26 O5 C[C@]12CC(....
161 3CAQ Kd = 528 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
162 3BV7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
163 3UZW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
164 3BUV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
165 3G1R Ki = 2.1 uM FIT C23 H36 N2 O2 C[C@]12CC[....
166 3CAS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
167 3COT - STR C21 H30 O2 CC(=O)[C@H....
168 3UZY Ki = 47.1 uM BDT C19 H30 O2 C[C@]12CCC....
169 3BUR Ki = 14.45 uM TES C19 H28 O2 C[C@]12CC[....
170 3UZX - AOX C19 H30 O2 C[C@]12CC[....
171 3CAV - CI2 C21 H32 O2 CC(=O)[C@H....
172 5UXF Kd = 87 nM 2BA C20 H24 N10 O12 P2 c1nc(c2c(n....
173 6M7K - A A G n/a n/a
174 2HEJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
175 2IPF - FFA C19 H28 O2 C[C@]12CC[....
176 3CV6 ic50 = 50 uM HXS C18 H22 O2 CC[C@@H](c....
177 2IPG - FFA C19 H28 O2 C[C@]12CC[....
178 2P5N - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
179 3WG6 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
180 5Z6T - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
181 3H7U Kd = 163 nM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
182 5AZ1 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
183 1XJB Kd = 0.88 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
184 2HDJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
185 4L1W - STR C21 H30 O2 CC(=O)[C@H....
186 4L1X - STR C21 H30 O2 CC(=O)[C@H....
187 1J96 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
188 4XO7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
189 3NTY Ki = 0.86 nM 5P3 C13 H9 Cl O3 c1ccc(cc1)....
190 4XO6 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
191 1MRQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
192 3C3U Ki = 5.9 nM C2U C7 H4 Cl2 O3 c1c(cc(c(c....
193 2IPJ - FFA C19 H28 O2 C[C@]12CC[....
194 4ICC ic50 = 1 uM 64I C12 H2 F8 O2 c1(c(c(c(c....
195 4GAB ic50 = 33 uM FID C12 H10 F N3 O4 c1cc2c(cc1....
196 5M2F ic50 = 6.1 uM UV8 C24 H27 Br O2 CC(=Cc1ccc....
197 5LIX - MK4 C16 H11 Br3 Cl N O4 c1cc(c(cc1....
198 5LIY - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
199 4JIH ic50 = 0.33 uM EPR C15 H13 N O3 S2 C/C(=Cc1cc....
200 4XZN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
201 5LIU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
202 4GQG - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
203 4I5X ic50 = 0.76 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
204 1ZUA ic50 = 10 nM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
205 4XZM - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
206 5LIW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
207 4JII ic50 = 0.62 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
208 4WEV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
209 4XZL - F49 C14 H10 Br4 N2 O5 COc1c(c(c(....
210 5LIK - W8X C16 H13 Br Cl N O4 c1cc(ccc1C....
211 3QKZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
212 3O3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
213 1Q5M - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
214 1Q13 - TES C19 H28 O2 C[C@]12CC[....
215 1AH3 - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
216 1AH4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
217 1EKO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
218 1AH0 - SBI C11 H9 F N2 O3 c1cc2c(cc1....
219 2BGS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
220 2VDG - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
221 1ZGD - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
222 5JH2 - A2P C10 H15 N5 O10 P2 c1nc(c2c(n....
223 4IJR - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
224 4H8N - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
225 3H7R Kd = 584 nM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
226 1VBJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
227 5ZCM - NDP DTT n/a n/a
228 1VP5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
229 3WCZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
230 1A80 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
231 1M9H - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
232 1HQT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
233 3H4G ic50 = 2.5 uM FID C12 H10 F N3 O4 c1cc2c(cc1....
234 3CV7 Ki = 5.9 nM C2U C7 H4 Cl2 O3 c1c(cc(c(c....
235 1CWN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
236 1AE4 Ki = 3 uM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
237 4OTK - MLI C3 H2 O4 C(C(=O)[O-....
238 1C9W - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
239 1FRB Kd = 30 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
240 1AFS - TES C19 H28 O2 C[C@]12CC[....
241 3KRB - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NDP; Similar ligands found: 179
No: Ligand ECFP6 Tc MDL keys Tc
1 NDP 1 1
2 0WD 0.827273 1
3 NAI 0.803738 0.986842
4 NMN AMP PO4 0.794643 0.948052
5 NPW 0.692308 0.962025
6 NZQ 0.686441 0.987013
7 1DG 0.68 1
8 DG1 0.68 1
9 A2R 0.650943 0.909091
10 A22 0.64486 0.934211
11 TXP 0.644628 0.924051
12 ATR 0.640777 0.894737
13 NA7 0.636364 0.886076
14 XNP 0.620968 0.949367
15 AP0 0.598361 0.948718
16 A2P 0.598039 0.881579
17 NJP 0.574803 0.923077
18 25L 0.550847 0.934211
19 ODP 0.550388 0.936709
20 NAX 0.544 0.949367
21 25A 0.53913 0.921053
22 80F 0.537879 0.914634
23 2AM 0.529412 0.87013
24 6V0 0.519685 0.974026
25 NAP 0.514493 0.922078
26 EAD 0.507143 0.949367
27 7L1 0.507143 0.763441
28 A2D 0.504673 0.921053
29 TXE 0.503876 0.935897
30 NA0 0.496454 0.910256
31 TXD 0.496124 0.911392
32 SAP 0.495575 0.875
33 AGS 0.495575 0.875
34 P1H 0.493056 0.925926
35 CO7 0.489796 0.791209
36 TAP 0.489362 0.864198
37 HQG 0.483051 0.909091
38 PAP 0.482456 0.907895
39 BA3 0.481818 0.921053
40 NAJ PZO 0.478261 0.924051
41 HEJ 0.477876 0.921053
42 ATP 0.477876 0.921053
43 AP5 0.477477 0.921053
44 B4P 0.477477 0.921053
45 ADP 0.477477 0.921053
46 OAD 0.47541 0.897436
47 5FA 0.473684 0.921053
48 AQP 0.473684 0.921053
49 APR 0.473684 0.896104
50 AR6 0.473684 0.896104
51 AN2 0.473214 0.909091
52 3OD 0.467742 0.897436
53 50T 0.464912 0.884615
54 NAJ PYZ 0.464789 0.879518
55 9X8 0.463415 0.851852
56 PO4 PO4 A A A A PO4 0.463415 0.857143
57 V3L 0.461538 0.896104
58 2A5 0.46087 0.85
59 AT4 0.460177 0.886076
60 4AD 0.459016 0.875
61 A1R 0.459016 0.841463
62 ADQ 0.459016 0.897436
63 OVE 0.458716 0.8375
64 OMR 0.458647 0.813953
65 PPS 0.457627 0.811765
66 AD9 0.456897 0.897436
67 M33 0.45614 0.884615
68 CA0 0.45614 0.897436
69 ADJ 0.455882 0.879518
70 A3P 0.455357 0.894737
71 ACP 0.452174 0.897436
72 KG4 0.452174 0.897436
73 ENP 0.451613 0.85
74 UP5 0.451128 0.948052
75 SRP 0.45 0.8625
76 ACQ 0.449153 0.897436
77 ANP 0.449153 0.897436
78 PRX 0.448276 0.82716
79 A3R 0.447154 0.841463
80 5AL 0.445378 0.884615
81 ADX 0.443478 0.811765
82 7D4 0.443478 0.8375
83 8LQ 0.442623 0.8625
84 8LH 0.438017 0.8625
85 6YZ 0.438017 0.897436
86 AMP 0.436364 0.894737
87 A 0.436364 0.894737
88 4TC 0.433824 0.924051
89 7D3 0.433628 0.8375
90 DCA 0.433566 0.788889
91 ETB 0.433566 0.797753
92 8LE 0.433333 0.851852
93 BIS 0.433071 0.864198
94 1ZZ 0.433071 0.802326
95 00A 0.432 0.864198
96 ATF 0.429752 0.886076
97 DQV 0.428571 0.934211
98 0T1 0.427586 0.788889
99 5SV 0.427419 0.788235
100 8QN 0.427419 0.884615
101 3AM 0.427273 0.857143
102 N01 0.426573 0.884615
103 WAQ 0.425197 0.841463
104 LAD 0.425197 0.821429
105 PR8 0.425197 0.811765
106 DTP 0.425 0.8375
107 AMO 0.424 0.886076
108 PAJ 0.424 0.843373
109 APC 0.423729 0.886076
110 UPA 0.423358 0.935897
111 48N 0.422222 0.853659
112 FYA 0.421875 0.860759
113 PTJ 0.421875 0.853659
114 CNA 0.421429 0.910256
115 PUA 0.42069 0.9125
116 NXX 0.419118 0.910256
117 DND 0.419118 0.910256
118 AV2 0.418033 0.848101
119 COA 0.417808 0.788889
120 3UK 0.417323 0.897436
121 OOB 0.416 0.909091
122 IVC 0.415584 0.78022
123 DAT 0.415254 0.8375
124 NDO 0.414966 0.897436
125 139 0.414286 0.901235
126 B5V 0.414062 0.886076
127 T99 0.413223 0.886076
128 TAT 0.413223 0.886076
129 3AT 0.413223 0.896104
130 YLB 0.413043 0.784091
131 62F 0.4125 0.823529
132 ABM 0.412281 0.848101
133 45A 0.412281 0.848101
134 B5M 0.412214 0.875
135 YAP 0.412214 0.875
136 YLP 0.411765 0.784091
137 ME8 0.410853 0.802326
138 NB8 0.410853 0.853659
139 SON 0.410256 0.886076
140 DLL 0.409449 0.909091
141 AHX 0.409449 0.853659
142 AMX 0.409396 0.797753
143 30N 0.409396 0.72449
144 CAO 0.409396 0.763441
145 COS 0.409396 0.771739
146 7D5 0.409091 0.8125
147 4UW 0.408759 0.9125
148 F2R 0.408451 0.825581
149 APX 0.407692 0.841463
150 SRA 0.40708 0.85
151 CMX 0.406667 0.788889
152 SCO 0.406667 0.788889
153 TYM 0.405797 0.886076
154 COD 0.405594 0.777778
155 OXK 0.405229 0.771739
156 CA6 0.405229 0.70297
157 A12 0.405172 0.886076
158 AP2 0.405172 0.886076
159 OZV 0.404762 0.896104
160 9SN 0.40458 0.853659
161 LAQ 0.404412 0.802326
162 T5A 0.404255 0.914634
163 FAM 0.403974 0.771739
164 FCX 0.403974 0.763441
165 ACO 0.403974 0.763441
166 VO4 ADP 0.403226 0.860759
167 ADP VO4 0.403226 0.860759
168 YLC 0.402878 0.823529
169 1VU 0.402597 0.763441
170 FA5 0.401515 0.886076
171 B5Y 0.401515 0.875
172 HAX 0.401316 0.771739
173 AR6 AR6 0.4 0.871795
174 APU 0.4 0.923077
175 TXA 0.4 0.886076
176 AFH 0.4 0.843373
177 A U 0.4 0.898734
178 4UU 0.4 0.948052
179 CAJ 0.4 0.771739
Ligand no: 2; Ligand: RUT; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 RUT 1 1
2 QCT 0.764045 0.833333
3 HW2 0.712766 0.930233
4 AFE 0.610526 0.833333
5 SL0 0.464286 0.772727
6 3L9 0.406061 0.913043
7 QUE 0.402062 0.738095
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 56 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 56 residues
No: Leader PDB Ligand Sequence Similarity
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