Reaction Details Report a problem with these data
Target
Putative lanosterol 14-alpha-demethylase
Ligand
BDBM213824
Substrate
n/a
Meas. Tech.
CYP51 Inhibition Assay
pH
7.4±n/a
Temperature
310.15±n/a K
Kd
18± 1 nM
Comments
extracted
Citation
 Hargrove, TY; Wawrzak, Z; Alexander, PW; Chaplin, JH; Keenan, M; Charman, SA; Perez, CJ; Waterman, MR; Chatelain, E; Lepesheva, GI Complexes of Trypanosoma cruzi sterol 14a-demethylase (CYP51) with two pyridine-based drug candidates for Chagas disease: structural basis for pathogen selectivity. J Biol Chem 288:31602-15 (2013) [PubMed]  Article 
Target
Name:
Putative lanosterol 14-alpha-demethylase
Synonyms:
Sterol 14α-demethylase (CYP51)
Type:
Protein
Mol. Mass.:
54162.02
Organism:
Leishmania infantum
Description:
A2TEF2
Residue:
480
Sequence:
MIGELLLLLAAGLALYGWYFCKSFNTTRPTDPPVVHGTTPFVGHIIQFGKDPLGFMLKAKKKYGGIFTMNICGNRITVVGDVHQHSKFFTPRNEILSPREVYSFMVPVFGEGVAYAAPYPRMREQLNFLAEELTVAKFQNFAPSIQHEVRKFMKANWNKDEGEINILDDCSAMIINTACQCLFGEDLRKRLDARQFAQLLAKMESCLIPAAVFLPWILKLPLPQSYRCRDARAELQDILSEIIIAREKEEAQKDTNTSDLLAGLLGAVYRDGTRMSQHEVCGMIVAAMFAGQHTSTITTTWSLLHLMDPRNKRHLAKLHQEIDEFPAQLNYDNVMEEMPFAEQCARESIRRDPPLVMLMRKVLKPVQVGKYVVPEGDIIACSPLLSHQDEEAFPNPREWNPERNMKLVDGAFCGFGAGVHKCIGEKFGLLQVKTVLATVLRDYDFELLGPLPEPNYHTMVVGPTASQCRVKYIKKKKAAA
  
Inhibitor
Name:
BDBM213824
Synonyms:
Posaconazole
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(OCC3CO[C@](Cn4cncn4)(C3)c3ccc(F)cc3F)cc2)c1=O
Structure:
Search PDB for entries with ligand similarity: