Ki Summary

Reaction Details

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Target

Cytochrome P450 3A4

Ligand

BDBM50380674

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_813216 (CHEMBL2020948)

IC50

1800±n/a nM

Citation

Mirguet, O; Lamotte, Y; Donche, F; Toum, J; Gellibert, F; Bouillot, A; Gosmini, R; Nguyen, VL; Delannée, D; Seal, J; Blandel, F; Boullay, AB; Boursier, E; Martin, S; Brusq, JM; Krysa, G; Riou, A; Tellier, R; Costaz, A; Huet, P; Dudit, Y; Trottet, L; Kirilovsky, J; Nicodeme, E From ApoA1 upregulation to BET family bromodomain inhibition: discovery of I-BET151. Bioorg Med Chem Lett22:2963-7 (2012) [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

BDBM50380674

n/a

Name

BDBM50380674

Synonyms:

CHEMBL2017280

Type

Small organic molecule

Emp. Form.

C28H29N5O4

Mol. Mass.

499.561

SMILES

COc1cc2c(Nc3ccccc3C(=O)N3CCCCC3)c(cnc2cc1-c1c(C)noc1C)C(N)=O |(24.43,-12.31,;24.43,-13.85,;25.77,-14.62,;27.09,-13.85,;28.43,-14.62,;29.76,-13.84,;29.75,-12.3,;28.41,-11.54,;27.09,-12.32,;25.76,-11.56,;25.74,-10.02,;27.08,-9.24,;28.41,-10,;29.74,-9.23,;31.07,-10,;29.74,-7.69,;31.08,-6.93,;31.08,-5.39,;29.75,-4.62,;28.41,-5.38,;28.41,-6.93,;31.09,-14.6,;31.1,-16.15,;29.77,-16.93,;28.43,-16.16,;27.1,-16.94,;25.76,-16.17,;24.43,-16.93,;24.39,-18.48,;25.62,-19.41,;22.92,-18.92,;22.04,-17.66,;22.97,-16.43,;22.52,-14.96,;32.42,-13.82,;33.76,-14.59,;32.41,-12.28,)|

Structure