Reaction Details Report a problem with these data
Target
Cytochrome P450 1A2
Ligand
BDBM50434789
Substrate
n/a
Meas. Tech.
ChEMBL_962444 (CHEMBL2390190)
IC50
>10000±n/a nM
Citation
 Zak, M; Hurley, CA; Ward, SI; Bergeron, P; Barrett, K; Balazs, M; Blair, WS; Bull, R; Chakravarty, P; Chang, C; Crackett, P; Deshmukh, G; DeVoss, J; Dragovich, PS; Eigenbrot, C; Ellwood, C; Gaines, S; Ghilardi, N; Gibbons, P; Gradl, S; Gribling, P; Hamman, C; Harstad, E; Hewitt, P; Johnson, A; Johnson, T; Kenny, JR; Koehler, MF; Bir Kohli, P; Labadie, S; Lee, WP; Liao, J; Liimatta, M; Mendonca, R; Narukulla, R; Pulk, R; Reeve, A; Savage, S; Shia, S; Steffek, M; Ubhayakar, S; van Abbema, A; Aliagas, I; Avitabile-Woo, B; Xiao, Y; Yang, J; Kulagowski, JJ Identification of C-2 hydroxyethyl imidazopyrrolopyridines as potent JAK1 inhibitors with favorable physicochemical properties and high selectivity over JAK2. J Med Chem 56:4764-85 (2013) [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:
BDBM50434789
Synonyms:
CHEMBL2386633
Type:
Small organic molecule
Emp. Form.:
C17H19N5O
Mol. Mass.:
309.3657
SMILES:
C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](CC1)C#N |r,wU:18.24,wD:15.17,1.1,(23.54,-6.55,;22.78,-7.89,;21.24,-7.9,;23.56,-9.22,;22.95,-10.62,;24.09,-11.64,;24.09,-13.18,;25.42,-13.95,;26.76,-13.18,;28.22,-13.65,;29.13,-12.4,;28.22,-11.16,;26.76,-11.64,;25.41,-10.86,;25.08,-9.37,;26.16,-8.26,;27.65,-8.65,;28.72,-7.55,;28.31,-6.06,;26.81,-5.68,;25.73,-6.79,;29.38,-4.97,;30.45,-3.87,)|
Structure:
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