Reaction Details Report a problem with these data
Target
Lanosterol 14-alpha demethylase [F78L]
Ligand
BDBM25810
Substrate
BDBM10852
Meas. Tech.
Ligand Binding Assay
pH
7.5±n/a
Temperature
310.15±n/a K
Kd
19500±n/a nM
Citation
 Podust, LM; von Kries, JP; Eddine, AN; Kim, Y; Yermalitskaya, LV; Kuehne, R; Ouellet, H; Warrier, T; Alteköster, M; Lee, JS; Rademann, J; Oschkinat, H; Kaufmann, SH; Waterman, MR Small-molecule scaffolds for CYP51 inhibitors identified by high-throughput screening and defined by X-ray crystallography. Antimicrob Agents Chemother 51:3915-23 (2007) [PubMed]  Article 
Target
Name:
Lanosterol 14-alpha demethylase [F78L]
Synonyms:
CP51_MYCTO | Cytochrome P450 51(CYP51) Mutant (F78L) | Mbt CYP51 active site mutant | cyp51
Type:
Enzyme
Mol. Mass.:
50835.66
Organism:
Mycobacterium tuberculosis
Description:
The recombinant Mbt CYP51 (F78L) expressed in E. coli was used in binding assay.
Residue:
451
Sequence:
MSAVALPRVSGGHDEHGHLEEFRTDPIGLMQRVRDECGDVGTFQLAGKQVVLLSGSHANEFFFRAGDDDLDQAKAYPLMTPIFGEGVVFDASPERRKEMLHNAALRGEQMKGHAATIEDQVRRMIADWGEAGEIDLLDFFAELTIYTSSACLIGKKFRDQLDGRFAKLYHELERGTDPLAYVDPYLPIESFRRRDEARNGLVALVADIMNGRIANPPTDKSDRDMLDVLIAVKAETGTPRFSADEITGMFISMMFAGHHTSSGTASWTLIELMRHRDAYAAVIDELDELYGDGRSVSFHALRQIPQLENVLKETLRLHPPLIILMRVAKGEFEVQGHRIHEGDLVAASPAISNRIPEDFPDPHDFVPARYEQPRQEDLLNRWTWIPFGAGRHRCVGAAFAIMQIKAIFSVLLREYEFEMAQPPESYRNDHSKMVVQLAQPACVRYRRRTGV
  
Inhibitor
Name:
BDBM25810
Synonyms:
2-phenyl-N-(pyridin-4-yl)butanamide | 2-phenyl-N-pyridin-4-ylbutanamide | Compound 3937-0152 (EPBA) | JMC522846 Compound 5
Type:
Small organic molecule
Emp. Form.:
C15H16N2O
Mol. Mass.:
240.3003
SMILES:
CCC(C(=O)Nc1ccncc1)c1ccccc1
Structure:
Search PDB for entries with ligand similarity:
Substrate