Reaction Details Report a problem with these data
Target
Cytochrome P450 1A2
Ligand
BDBM50388472
Substrate
n/a
Meas. Tech.
ChEMBL_829950 (CHEMBL2061655)
IC50
>10000±n/a nM
Citation
 Ren, F; Deng, G; Wang, H; Luan, L; Meng, Q; Xu, Q; Xu, H; Xu, X; Zhang, H; Zhao, B; Li, C; Guo, TB; Yang, J; Zhang, W; Zhao, Y; Jia, Q; Lu, H; Xiang, JN; Elliott, JD; Lin, X Discovery of novel 1,2,4-thiadiazole derivatives as potent, orally active agonists of sphingosine 1-phosphate receptor subtype 1 (S1P(1)). J Med Chem 55:4286-96 (2012) [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:
BDBM50388472
Synonyms:
CHEMBL2059515
Type:
Small organic molecule
Emp. Form.:
C24H25N3O4
Mol. Mass.:
419.473
SMILES:
CCc1c(CCCC(O)=O)cccc1-c1noc(n1)-c1ccc(OC(C)C)c(c1)C#N
Structure:
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