Ki Summary BindingDB logo
myBDB logout
Reaction Details
Report a problem with these data
TargetCytochrome P450 3A4
LigandBDBM136570
Substrate/Competitorn/a
Meas. Tech.ChEMBL_1474495 (CHEMBL3423784)
IC50>30000±n/a nM
Citation Brodney, MABeck, EMButler, CRBarreiro, GJohnson, EFRiddell, DParris, KNolan, CEFan, YAtchison, KGonzales, CRobshaw, AEDoran, SDBundesmann, MWBuzon, LDutra, JHenegar, KLaChapelle, EHou, XRogers, BNPandit, JLira, RMartinez-Alsina, LMikochik, PMurray, JCOgilvie, KPrice, LSakya, SMYu, AZhang, YO'Neill, BT Utilizing structures of CYP2D6 and BACE1 complexes to reduce risk of drug-drug interactions with a novel series of centrally efficacious BACE1 inhibitors. J Med Chem58:3223-52 (2015) [PubMed]  Article
More Info.:Get all data from this article,  Assay Method
 
Cytochrome P450 3A4
Name:Cytochrome P450 3A4
Synonyms:Albendazole monooxygenase | Albendazole sulfoxidase | CP3A4_HUMAN | CYP3A3 | CYP3A4 | CYPIIIA3 | CYPIIIA4 | Cytochrome P450 3A3 | Cytochrome P450 3A4 (CYP3A4) | Cytochrome P450 HLp | Nifedipine oxidase | Quinine 3-monooxygenase | Taurochenodeoxycholate 6-alpha-hydroxylase
Type:Enzyme
Mol. Mass.:57349.57
Organism:Homo sapiens (Human)
Description:n/a
Residue:503
Sequence:
MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMF
DMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISI
AEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYS
MDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICV
FPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSI
IFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVV
NETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFS
KKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLG
GLLQPEKPVVLKVESRDGTVSGA
Blast this sequence in BindingDB or PDB
  Blast E-value cutoff:
BDBM136570
n/a
NameBDBM136570
Synonyms:US8865706, 9
TypeSmall organic molecule
Emp. Form.C18H19F2N3O2S
Mol. Mass.379.424
SMILESC[C@H]1SC(N)=N[C@]2(CO[C@H](C[C@@H]12)c1cc(C)no1)c1ccc(F)cc1F |c:4|
Structure
Search PDB for entries with ligand similarity:Similarity to this molecule at least: