Target
Aldo-keto reductase family 1 member C1
Ligand
BDBM50466716
Substrate
n/a
Meas. Tech.
ChEMBL_1793839 (CHEMBL4265758)
IC50
443±n/a nM
Citation
 Zheng, XJiang, ZLi, XZhang, CLi, ZWu, YWang, XZhang, CLuo, HBXu, JWu, 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:
BDBM50466716
Synonyms:
CHEMBL4287291
Type:
Small organic molecule
Emp. Form.:
C22H25N5O5
Mol. Mass.:
439.4644
SMILES:
COc1cc(cc(c1O)[N+]([O-])=O)C1c2c(CCC3CCCCC3)n[nH]c2OC(N)=C1C#N |c:31|
Structure:
Search PDB for entries with ligand similarity: