Reaction Details Report a problem with these data
Target
Aldo-keto reductase family 1 member C2
Ligand
BDBM50595596
Substrate
n/a
Meas. Tech.
ChEMBL_2217172 (CHEMBL5130304)
IC50
730±n/a nM
Citation
 He, S; Liu, Y; Chu, X; Li, Q; Lyu, W; Liu, Y; Xing, S; Feng, F; Liu, W; Guo, Q; Zhao, L; Sun, H Discovery of Novel Aldo-Keto Reductase 1C3 Inhibitors as Chemotherapeutic Potentiators for Cancer Drug Resistance. ACS Med Chem Lett 13:1286-1294 (2022) [PubMed] 
Target
Name:
Aldo-keto reductase family 1 member C2
Synonyms:
3-alpha-HSD3 | 3-alpha-Hydroxysteroid Dehydrogenase Type 3 (AKR1C2) | AK1C2_HUMAN | AKR1C2 | Aldo-keto reductase family 1 member C2 (AK1C2) | Aldo-keto reductase family 1 member C2 (AK1C2a) | Aldo-keto reductase family 1 member C2 (AKR1C2) | Chlordecone reductase homolog HAKRD | DD-2 | DD/BABP | DDH2 | Dihydrodiol dehydrogenase 2 | Dihydrodiol dehydrogenase/bile acid-binding protein | Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase | Type III 3-alpha-hydroxysteroid dehydrogenase
Type:
Enzyme
Mol. Mass.:
36739.89
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
323
Sequence:
MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY
  
Inhibitor
Name:
BDBM50595596
Synonyms:
CHEMBL5203670
Type:
Small organic molecule
Emp. Form.:
C19H21N3O3S
Mol. Mass.:
371.453
SMILES:
CCCc1cc(=O)[nH]c(SCC(=O)c2ccc3NC(=O)CCCc3c2)n1
Structure:
Search PDB for entries with ligand similarity: