Reaction Details  Report a problem with these data
Target
Cytochrome P450 1A2
Ligand
BDBM50538670
Substrate
n/a
Meas. Tech.
ChEMBL_1973675 (CHEMBL4606493)
EC50
20800±n/a nM
Citation
 Janetka, JW; Hopper, AT; Yang, Z; Barks, J; Dhason, MS; Wang, Q; Sibley, LD Optimizing Pyrazolopyrimidine Inhibitors of Calcium Dependent Protein Kinase 1 for Treatment of Acute and Chronic Toxoplasmosis. J Med Chem 63:6144-6163 (2020) [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:
BDBM50538670
Synonyms:
CHEMBL4642579
Type:
Small organic molecule
Emp. Form.:
C15H12FN7O
Mol. Mass.:
325.3005
SMILES:
Nc1ncnc2n(nc(Oc3cc(ccn3)C#N)c12)[C@H]1C[C@H](F)C1 |r,wU:19.21,wD:21.24,(4.07,-26.23,;4.07,-27.77,;2.74,-28.54,;2.74,-30.08,;4.08,-30.85,;5.42,-30.07,;6.89,-30.54,;7.79,-29.29,;6.87,-28.04,;7.34,-26.58,;8.84,-26.25,;9.3,-24.78,;10.8,-24.45,;11.85,-25.59,;11.38,-27.06,;9.87,-27.39,;11.25,-22.99,;11.72,-21.52,;5.41,-28.53,;7.38,-32,;8.75,-32.69,;8.06,-34.07,;8.55,-35.53,;6.68,-33.38,)|
Structure:
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