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Target
Cytochrome P450 1A2
Ligand
BDBM11543
Substrate
n/a
Meas. Tech.
ChEMBL_1492471 (CHEMBL3528846)
IC50
>200000±n/a nM
Citation
 Su, H; Boulton, DW; Barros, A; Wang, L; Cao, K; Bonacorsi, SJ; Iyer, RA; Humphreys, WG; Christopher, LJ Characterization of the in vitro and in vivo metabolism and disposition and cytochrome P450 inhibition/induction profile of saxagliptin in human. Drug Metab Dispos 40:1345-56 (2012) [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:
BDBM11543
Synonyms:
(1S,3S,5S)-2-[(2S)-2-amino-2-(3,5-dihydroxyadamantan-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile; 2,2,2-trifluoroacetic acid | (S)-3,5-Dihydroxyadamantylglycine-L-cis-4,5-methanoprolinenitrile TFA salt | BMS-477118 | Saxagliptin analogue 28
Type:
Small organic molecule
Emp. Form.:
C18H25N3O3
Mol. Mass.:
331.4094
SMILES:
N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(O)(CC(O)(C3)C1)C2 |r,TLB:21:14:23:18.22.19,21:19:14.15.13:23,20:19:14.15.13:23,17:16:14.13.21:22,15:16:14.13.21:22,THB:15:14:22:18.23.16|
Structure:
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