Reaction Details Report a problem with these data
Target
Sterol 14-alpha demethylase
Ligand
BDBM50458303
Substrate
n/a
Meas. Tech.
ChEMBL_1762886 (CHEMBL4198133)
IC50
100±n/a nM
Citation
 Ferreira de Almeida Fiuza, L; Peres, RB; Simões-Silva, MR; da Silva, PB; Batista, DDGJ; da Silva, CF; Nefertiti Silva da Gama, A; Krishna Reddy, TR; Soeiro, MNC Identification of Pyrazolo[3,4-e][1,4]thiazepin based CYP51 inhibitors as potential Chagas disease therapeutic alternative: In vitro and in vivo evaluation, binding mode prediction and SAR exploration. Eur J Med Chem 149:257-268 (2018) [PubMed]  Article 
Target
Name:
Sterol 14-alpha demethylase
Synonyms:
CP51_TRYCC | CYP51 | Cytochrome P450 51 | Lanosterol 14-alpha demethylase | Sterol 14α-demethylase (CYP51) | Sterol 14-alpha demethylase | Sterol 14-alpha demethylase (CYP51) | Tc14DM
Type:
Protein
Mol. Mass.:
54690.12
Organism:
Trypanosoma cruzi
Description:
Q7Z1V1
Residue:
481
Sequence:
MFIEAIVLALTALILYSVYSVKSFNTTRPTDPPVYPVTVPFLGHIVQFGKNPLEFMQRCKRDLKSGVFTISIGGQRVTIVGDPHEHSRFFSPRNEILSPREVYTIMTPVFGEGVAYAAPYPRMREQLNFLAEELTIAKFQNFVPAIQHEVRKFMAENWKEDEGVINLLEDCGAMIINTACQCLFGEDLRKRLNARHFAQLLSKMESSLIPAAVFMPWLLRLPLPQSARCREARAELQKILGEIIVAREKEEASKDNNTSDLLGGLLKAVYRDGTRMSLHEVCGMIVAAMFAGQHTSTITTSWSMLHLMHPKNKKWLDKLHKEIDEFPAQLNYDNVMDEMPFAERCVRESIRRDPPLLMVMRMVKAEVKVGSYVVPKGDIIACSPLLSHHDEEAFPNPRLWDPERDEKVDGAFIGFGAGVHKCIGQKFALLQVKTILATAFREYDFQLLRDEVPDPDYHTMVVGPTLNQCLVKYTRKKKLPS
  
Inhibitor
Name:
BDBM50458303
Synonyms:
CHEMBL4208391
Type:
Small organic molecule
Emp. Form.:
C21H20ClN3O2S
Mol. Mass.:
413.92
SMILES:
C[C@@H]1S[C@@H](c2c(C)n[nH]c2NC1=O)c1ccc(OCc2ccccc2Cl)cc1 |r|
Structure:
Search PDB for entries with ligand similarity: