Ki Summary new BindingDB logo
myBDB logout
Reaction Details
Report a problem with these data
TargetCytochrome P450 51(CYP51)
LigandBDBM25815
Substrate/CompetitorBDBM10852
Meas. Tech.Ligand Binding Assay
pH7.5±n/a
Temperature310.15±n/a K
Kd 7500±n/a nM
CommentsKd from 5 to 10 uM.
Citation Podust LMvon Kries JPEddine ANKim YYermalitskaya LVKuehne ROuellet HWarrier TAlteköster MLee JSRademann JOschkinat HKaufmann SHWaterman 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
More Info.:Get all data from this article,   Solution Info,  Assay Method
 
Cytochrome P450 51(CYP51)
Name:Cytochrome P450 51(CYP51)
Synonyms:CYPLI | Lanosterol 14-alpha demethylase | P450-14DM | P450-LIA1 | Sterol 14-alpha demethylase
Type:Monooxygenase; oxidoreductase
Mol. Mass.:50869.67
Organism:Mycobacterium tuberculosis
Description:The recombinant Mbt CYP51 expressed in E. coli was used in binding assay.
Residue:451
Sequence:
MSAVALPRVSGGHDEHGHLEEFRTDPIGLMQRVRDECGDVGTFQLAGKQVVLLSGSHANE
FFFRAGDDDLDQAKAYPFMTPIFGEGVVFDASPERRKEMLHNAALRGEQMKGHAATIEDQ
VRRMIADWGEAGEIDLLDFFAELTIYTSSACLIGKKFRDQLDGRFAKLYHELERGTDPLA
YVDPYLPIESFRRRDEARNGLVALVADIMNGRIANPPTDKSDRDMLDVLIAVKAETGTPR
FSADEITGMFISMMFAGHHTSSGTASWTLIELMRHRDAYAAVIDELDELYGDGRSVSFHA
LRQIPQLENVLKETLRLHPPLIILMRVAKGEFEVQGHRIHEGDLVAASPAISNRIPEDFP
DPHDFVPARYEQPRQEDLLNRWTWIPFGAGRHRCVGAAFAIMQIKAIFSVLLREYEFEMA
QPPESYRNDHSKMVVQLAQPACVRYRRRTGV
Blast this sequence in BindingDB or PDB
  Blast E-value cutoff:
BDBM25815
BDBM10852
NameBDBM25815
Synonyms:2-[2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethan-1-amine | 2-[2-ethyl-4-(4-methoxyphenyl)-2-methyltetrahydro-2H-pyran-4-yl]ethanamine | Compound 3683-0555
TypeSmall organic molecule
Emp. Form.C17H27NO2
Mol. Mass.277.4018
SMILESCCC1(C)CC(CCN)(CCO1)c1ccc(OC)cc1
Structure
Search PDB for entries with ligand similarity:Similarity to this molecule at least: