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Target
Cytochrome P450 1A2
Ligand
BDBM50457586
Substrate
n/a
Meas. Tech.
ChEMBL_1760217 (CHEMBL4195225)
IC50
>20000±n/a nM
Citation
 Fuchino, K; Mitsuoka, Y; Masui, M; Kurose, N; Yoshida, S; Komano, K; Yamamoto, T; Ogawa, M; Unemura, C; Hosono, M; Ito, H; Sakaguchi, G; Ando, S; Ohnishi, S; Kido, Y; Fukushima, T; Miyajima, H; Hiroyama, S; Koyabu, K; Dhuyvetter, D; Borghys, H; Gijsen, HJM; Yamano, Y; Iso, Y; Kusakabe, KI Rational Design of Novel 1,3-Oxazine Based ?-Secretase (BACE1) Inhibitors: Incorporation of a Double Bond To Reduce P-gp Efflux Leading to Robust A? Reduction in the Brain. J Med Chem 61:5122-5137 (2018) [PubMed]  Article 
Target
Name:
Cytochrome P450 1A2
Synonyms:
CP1A2_HUMAN | CYP1A2 | CYPIA2 | Cholesterol 25-hydroxylase | Cytochrome P(3)450 | Cytochrome P450 1A | Cytochrome P450 1A2 (CYP1A2) | Cytochrome P450 4 | Cytochrome P450-P3
Type:
Enzyme
Mol. Mass.:
58423.38
Organism:
Homo sapiens (Human)
Description:
P05177
Residue:
516
Sequence:
MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCCVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN
  
Inhibitor
Name:
BDBM50457586
Synonyms:
CHEMBL4213486
Type:
Small organic molecule
Emp. Form.:
C19H15F2N5O2
Mol. Mass.:
383.3515
SMILES:
C[C@]1(C=C(CF)OC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,c:8,t:2|
Structure:
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