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Target
Sterol 14-alpha demethylase
Ligand
BDBM50181473
Substrate
n/a
Meas. Tech.
ChEMBL_1762886 (CHEMBL4198133)
IC50
48±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
More Info.:
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:
BDBM50181473
Synonyms:
4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)-tetrahydrofuran-3-yl)methoxy)phenyl)piperazin-1-yl)phenyl)-2-((2S,3S)-2-hydroxypentan-3-yl)-2H-1,2,4-triazol-3(4H)-one | 4-(4-(4-(4-(((5R)-5-((1H-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)-tetrahydrofuran-3-yl)methoxy)phenyl)piperazin-1-yl)phenyl)-2-((2S,3S)-2-hydroxypentan-3-yl)-2H-1,2,4-triazol-3(4H)-one | 4-[4-(4-{4-[(R)-5-(2,4-difluoro-phenyl)-5-(4,5-dihydro-[1,2,4]triazol-1-ylmethyl)-tetrahydro-furan-3-ylmethoxy]-phenyl}-piperazin-1-yl)-phenyl]-2-((1S,2S)-1-ethyl-2-hydroxy-propyl)-2,4-dihydro-[1,2,4]triazol-3-one | CHEMBL1397 | Noxafil | POSACONAZOLE | pasaconazole
Type:
Small organic molecule
Emp. Form.:
C37H42F2N8O4
Mol. Mass.:
700.7774
SMILES:
CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@@H]3CO[C@](Cn4cncn4)(C3)c3ccc(F)cc3F)cc2)c1=O |r|