Ki Summary

Reaction Details

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Target

Cytochrome P450 3A4

Ligand

BDBM50380682

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_873607 (CHEMBL2187896)

IC50

9700±n/a nM

Citation

Seal, J; Lamotte, Y; Donche, F; Bouillot, A; Mirguet, O; Gellibert, F; Nicodeme, E; Krysa, G; Kirilovsky, J; Beinke, S; McCleary, S; Rioja, I; Bamborough, P; Chung, CW; Gordon, L; Lewis, T; Walker, AL; Cutler, L; Lugo, D; Wilson, DM; Witherington, J; Lee, K; Prinjha, RK Identification of a novel series of BET family bromodomain inhibitors: binding mode and profile of I-BET151 (GSK1210151A). Bioorg Med Chem Lett22:2968-72 (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

BDBM50380682

n/a

Name

BDBM50380682

Synonyms:

CHEMBL2017291 | I-BET151 (16)

Type

Small organic molecule

Emp. Form.

C23H21N5O3

Mol. Mass.

415.4445

SMILES

COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C |r,wD:7.7,(46.55,-39.62,;46.55,-41.16,;47.89,-41.93,;49.21,-41.16,;50.55,-41.92,;51.88,-41.15,;52.18,-39.65,;51.41,-38.32,;49.87,-38.32,;52.18,-36.98,;51.41,-35.66,;52.17,-34.32,;53.72,-34.32,;54.49,-35.66,;53.72,-36.99,;53.7,-39.47,;54.46,-38.13,;54.34,-40.87,;53.21,-41.9,;53.22,-43.46,;51.89,-44.23,;50.55,-43.47,;49.22,-44.25,;47.88,-43.47,;46.55,-44.24,;46.51,-45.79,;47.74,-46.72,;45.04,-46.23,;44.16,-44.97,;45.09,-43.74,;44.64,-42.27,)|

Structure