Title : Characterization of cytochrome P450-mediated bioactivation of a compound containing the chemical scaffold, 4,5-dihydropyrazole-1-carboxylic acid-(4-chlorophenyl amide), to a chemically reactive p-chlorophenyl isocyanate intermediate in human liver microsomes.

Pub. Date : 2009 Sep

PMID : 19697924






2 Functional Relationships(s)
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Protein Name
Organism
1 In silico P450 3A4 active site docking of Cmpd A exhibited a low energy pose that orientated the pyrazole ring proximate to the heme iron atom, in which the distance between the C-3 and potential activated oxygen species was shown to be 3.4 A. Quantum molecular calculations showed that the electron density on C-3 was relatively higher than those on C-4 and C-5. Oxygen complement C3 Homo sapiens
2 In silico P450 3A4 active site docking of Cmpd A exhibited a low energy pose that orientated the pyrazole ring proximate to the heme iron atom, in which the distance between the C-3 and potential activated oxygen species was shown to be 3.4 A. Quantum molecular calculations showed that the electron density on C-3 was relatively higher than those on C-4 and C-5. Oxygen complement C3 Homo sapiens