Reaction Details Report a problem with these data
Target
Cytochrome P450 1A2
Ligand
BDBM50330259
Substrate
n/a
Meas. Tech.
ChEMBL_676301 (CHEMBL1273542)
IC50
>10000±n/a nM
Citation
 Gibbs, AC; Abad, MC; Zhang, X; Tounge, BA; Lewandowski, FA; Struble, GT; Sun, W; Sui, Z; Kuo, LC Electron density guided fragment-based lead discovery of ketohexokinase inhibitors. J Med Chem 53:7979-91 (2010) [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:
BDBM50330259
Synonyms:
CHEMBL1236391 | N-(3-(methylthio)-1-phenyl-1H-indazol-6-yl)piperidine-4-carboxamide | N-[3-(methylsulfanyl)-1-phenyl-1H-indazol-6-yl]piperidine-4-carboxamide | US8822447, 6 | US9771375, Example 6
Type:
Small organic molecule
Emp. Form.:
C20H22N4OS
Mol. Mass.:
366.48
SMILES:
CSc1nn(-c2ccccc2)c2cc(NC(=O)C3CCNCC3)ccc12
Structure:
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