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Target
Cytochrome P450 1A2
Ligand
BDBM50236897
Substrate
n/a
Meas. Tech.
ChEMBL_1655298 (CHEMBL4004664)
IC50
6290±n/a nM
Citation
 Metcalf, B; Chuang, C; Dufu, K; Patel, MP; Silva-Garcia, A; Johnson, C; Lu, Q; Partridge, JR; Patskovska, L; Patskovsky, Y; Almo, SC; Jacobson, MP; Hua, L; Xu, Q; Gwaltney, SL; Yee, C; Harris, J; Morgan, BP; James, J; Xu, D; Hutchaleelaha, A; Paulvannan, K; Oksenberg, D; Li, Z Discovery of GBT440, an Orally Bioavailable R-State Stabilizer of Sickle Cell Hemoglobin. ACS Med Chem Lett 8:321-326 (2017) [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:
BDBM50236897
Synonyms:
3-(furan-2-ylmethyl)-1,8-dimethyl-1H-purine-2,6(3H,7H)-dione | CHEMBL405845 | US9180183, Furafylline | furafylline
Type:
Small organic molecule
Emp. Form.:
C12H12N4O3
Mol. Mass.:
260.2487
SMILES:
Cc1nc2n(Cc3ccco3)c(=O)n(C)c(=O)c2[nH]1
Structure:
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