Target
Aldo-keto reductase family 1 member C1
Ligand
BDBM50466729
Substrate
n/a
Meas. Tech.
ChEMBL_1793839 (CHEMBL4265758)
IC50
411±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:
BDBM50466729
Synonyms:
CHEMBL4293881
Type:
Small organic molecule
Emp. Form.:
C17H17N5O5
Mol. Mass.:
371.3474
SMILES:
CCCc1n[nH]c2OC(N)=C(C#N)C(c12)c1cc(OC)c(O)c(c1)[N+]([O-])=O |t:9|
Structure:
Search PDB for entries with ligand similarity: