Reaction Details Report a problem with these data
Target
Aldo-keto reductase family 1 member C1
Ligand
BDBM50466733
Substrate
n/a
Meas. Tech.
ChEMBL_1793839 (CHEMBL4265758)
IC50
844±n/a nM
Citation
 Zheng, X; Jiang, Z; Li, X; Zhang, C; Li, Z; Wu, Y; Wang, X; Zhang, C; Luo, HB; Xu, J; Wu, D Screening, synthesis, crystal structure, and molecular basis of 6-amino-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitriles as novel AKR1C3 inhibitors. Bioorg Med Chem 26:5934-5943 (2018) [PubMed]  Article 
Target
Name:
Aldo-keto reductase family 1 member C1
Synonyms:
20-alpha-HSD | 20-alpha-Hydroxysteroid Dehydrogenase (AKR1C1) | AK1C1_HUMAN | AKR1C1 | Aldo-keto reductase family 1 member C1 (AK1C1) | Aldo-keto reductase family 1 member C1 (AK1C1a) | Aldo-keto reductase family 1 member C1 (AKR1C1) | Chlordecone reductase homolog HAKRC | DDH | DDH1 | High-affinity hepatic bile acid-binding protein | Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase
Type:
Enzyme
Mol. Mass.:
36793.97
Organism:
Homo sapiens (Human)
Description:
Recombinant AKR1C1 enzyme was expressed in E. coli.
Residue:
323
Sequence:
MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY
  
Inhibitor
Name:
BDBM50466733
Synonyms:
CHEMBL4280914
Type:
Small organic molecule
Emp. Form.:
C19H21N5O5
Mol. Mass.:
399.4005
SMILES:
COc1cc(cc(c1O)[N+]([O-])=O)C1c2c(CC(C)(C)C)n[nH]c2OC(N)=C1C#N |c:27|
Structure:
Search PDB for entries with ligand similarity: