Reaction Details Report a problem with these data
Target
Cytochrome P450 1A2
Ligand
BDBM50584863
Substrate
n/a
Meas. Tech.
ChEMBL_2160813 (CHEMBL5045563)
IC50
>20000±n/a nM
Citation
 Cherney, EC; Zhang, L; Lo, J; Huynh, T; Wei, D; Ahuja, V; Quesnelle, C; Schieven, GL; Futran, A; Locke, GA; Lin, Z; Monereau, L; Chaudhry, C; Blum, J; Li, S; Fereshteh, M; Li-Wang, B; Gangwar, S; Pan, C; Chong, C; Zhu, X; Posy, SL; Sack, JS; Zhang, P; Ruzanov, M; Harner, M; Akhtar, F; Schroeder, GM; Vite, G; Fink, B Discovery of Non-Nucleotide Small-Molecule STING Agonists  J Med Chem 65:3518-3538 (2022) [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:
BDBM50584863
Synonyms:
CHEMBL5077683
Type:
Small organic molecule
Emp. Form.:
C18H13ClN4O4
Mol. Mass.:
384.773
SMILES:
Cc1cc(C(O)=O)c2oc(CNC(=O)c3cnn4cccnc34)c(Cl)c2c1
Structure:
Search PDB for entries with ligand similarity: