Receptor
PDB id Resolution Class Description Source Keywords
4fa3 2.2 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF HUMAN 17BETA-HYDROXYSTEROID DEHYDROGENA IN COMPLEX WITH (R)-1-(NAPHTHALEN-2-YLSULFONYL)PIPERIDINE-3C ARBOXYLIC ACID (86) HOMO SAPIENS TIM-BARREL ALDO-KETO REDUCTASE OXIDOREDUCTASE-OXIDOREDUCTAINHIBITOR COMPLEX
Ref.: 3-(3,4-DIHYDROISOQUINOLIN-2(1H)-YLSULFONYL)BENZOIC NEW CLASS OF HIGHLY POTENT AND SELECTIVE INHIBITORS TYPE 5 17-BETA-HYDROXYSTEROID DEHYDROGENASE AKR1C3 J.MED.CHEM. V. 55 7746 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data Chemaxon Viewer Molecular Weight (Da) Formula SMILES
0SL A:402;
Valid;
none;
ic50 = 0.032 uM 319.375 C16 H17 N O4 S c1ccc...
ACT A:404;
Invalid;
none;
submit data 59.044 C2 H3 O2 CC(=O...
EDO A:403;
Invalid;
none;
submit data 62.068 C2 H6 O2 C(CO)...
NAP A:401;
Valid;
none;
submit data 740.385 C21 H28 N7 O17 P3 [P+](...
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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 (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 183 families.
1 1XF0 - ASD C19 H26 O2 C[C@]12CCC....
2 1S1R - NAP C21 H28 N7 O17 P3 [P+](O[P+]....
3 4FAM ic50 = 0.013 uM 0SZ C16 H15 N O4 S c1ccc2c(c1....
4 4FAL ic50 = 0.05 uM 0T0 C17 H18 N2 O3 S CNC(=O)c1c....
5 4H7C ic50 = 0.088 uM 10H C16 H20 N2 O3 S C[C@@H]1CC....
6 4DBS ic50 = 0.08 uM 0HV C17 H12 N2 O4 c1ccc2c(c1....
7 4DBW ic50 = 0.1 uM 511 C18 H14 Cl N O4 COc1ccc2c(....
8 4FA3 ic50 = 0.032 uM 0SL C16 H17 N O4 S c1ccc2cc(c....
9 1RY0 - PG2 C20 H32 O5 CCCCC[C@@H....
10 2F38 ic50 = 6 uM 15M C25 H37 N O4 CCNC(=O)CC....
11 1RY8 - RUT C27 H30 O16 C[C@H]1[C@....
12 1ZQ5 Ki = 6.9 nM E04 C25 H33 N O3 CC1(CC[C@@....
13 1S2C Ki ~ 0.14 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
14 2FGB - NAP C21 H28 N7 O17 P3 [P+](O[P+]....
15 1S1P - NAP C21 H28 N7 O17 P3 [P+](O[P+]....