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Target
Cytochrome P450 1A2
Ligand
BDBM50267295
Substrate
n/a
Meas. Tech.
ChEMBL_563299 (CHEMBL981056)
IC50
>5000±n/a nM
Citation
 Degoey, DA; Grampovnik, DJ; Flentge, CA; Flosi, WJ; Chen, HJ; Yeung, CM; Randolph, JT; Klein, LL; Dekhtyar, T; Colletti, L; Marsh, KC; Stoll, V; Mamo, M; Morfitt, DC; Nguyen, B; Schmidt, JM; Swanson, SJ; Mo, H; Kati, WM; Molla, A; Kempf, DJ 2-Pyridyl P1'-substituted symmetry-based human immunodeficiency virus protease inhibitors (A-792611 and A-790742) with potential for convenient dosing and reduced side effects. J Med Chem 52:2571-86 (2009) [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:
BDBM50267295
Synonyms:
CHEMBL470508 | Methyl (S)-1-((2R,4S,5S)-4-Hydroxy-5-((S)-2-(3-((6-(2-hydroxypropan-2-yl)pyridin-2-yl)methyl)-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanamido)-6-phenyl-1-(4-(pyridin-2-yl)phenyl)hexan-2-ylamino)-3,3-dimethyl-1-oxobutan-2-ylcarbamate
Type:
Small organic molecule
Emp. Form.:
C49H65N7O7
Mol. Mass.:
864.0831
SMILES:
COC(=O)N[C@H](C(=O)N[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(n2)C(C)(C)O)C1=O)C(C)(C)C)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C |r|
Structure:
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