Ki Summary

Reaction Details

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Target

Cytochrome P450 3A4

Ligand

BDBM50356588

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_774850 (CHEMBL1913192)

IC50

>17000±n/a nM

Citation

Wang, W; Devasthale, P; Wang, A; Harrity, T; Egan, D; Morgan, N; Cap, M; Fura, A; Klei, HE; Kish, K; Weigelt, C; Sun, L; Levesque, P; Li, YX; Zahler, R; Kirby, MS; Hamann, LG 7-Oxopyrrolopyridine-derived DPP4 inhibitors-mitigation of CYP and hERG liabilities via introduction of polar functionalities in the active site. Bioorg Med Chem Lett21:6646-51 (2011) [PubMed] Article

More Info.:

Get all data from this article, Assay Method

Cytochrome P450 3A4

Name:

Cytochrome P450 3A4

Synonyms:

Type:

Enzyme

Mol. Mass.:

57349.57

Organism:

Homo sapiens (Human)

Description:

n/a

Residue:

503

Sequence:

MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMF
DMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISI
AEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYS
MDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICV
FPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSI
IFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVV
NETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFS
KKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLG
GLLQPEKPVVLKVESRDGTVSGA

BDBM50356588

n/a

Name

BDBM50356588

Synonyms:

CHEMBL1910120

Type

Small organic molecule

Emp. Form.

C23H25Cl2N5O3

Mol. Mass.

490.382

SMILES

CC(=O)N1CCN(CC1)C(=O)CN1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O |(11.15,-31.36,;11.92,-32.69,;11.15,-34.03,;13.46,-32.7,;14.24,-31.37,;15.77,-31.37,;16.54,-32.7,;15.78,-34.04,;14.23,-34.03,;18.08,-32.7,;18.85,-34.03,;18.84,-31.36,;20.38,-31.36,;21.28,-32.61,;22.75,-32.13,;22.75,-30.6,;24.08,-29.82,;25.41,-30.58,;26.74,-29.81,;25.42,-32.13,;26.75,-32.9,;28.08,-32.13,;24.08,-32.91,;24.08,-34.44,;22.75,-35.21,;22.74,-36.75,;24.08,-37.52,;24.08,-39.06,;25.42,-36.74,;25.41,-35.21,;26.74,-34.43,;21.28,-30.12,;20.81,-28.65,)|

Structure