Reaction Details Report a problem with these data
Target
Aldo-keto reductase family 1 member C1
Ligand
BDBM50595594
Substrate
n/a
Meas. Tech.
ChEMBL_2217171 (CHEMBL5130303)
IC50
>100000±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 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:
BDBM50595594
Synonyms:
CHEMBL1894580
Type:
Small organic molecule
Emp. Form.:
C21H23N3O5S
Mol. Mass.:
429.489
SMILES:
Cc1noc(C)c1COc1ccccc1C(=O)NCCc1ccc(cc1)S(N)(=O)=O
Structure:
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