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The Human Epigenetic Drug Database (HEDD) is a comprehensive web-based database for epigenetic drugs, which focuses on the storage and integration of epigenetic drug datasets that were obtained from laboratory experiments that is essential for understanding the mechanism of action of these epigenetic drugs at a systematic level.

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I-BET151

Category:PAHi
Cas Number:1300031-49-5
Molecular Formula:C23H21N5O3
Molecular Weight:415.44454 g/mol
Smiles:CC1=C(C(=NO1)C)C2=C(C=C3C(=C2)N=CC4=C3N(C(=O)N4)C(C)C5=CC=CC=N5)OC
Description:I-BET151 effective and selective effects on a variety of different proteins, such as cox-2, P450, Aurora B, GSK3 beta, PI3K - gamma, GPCR, ion channels, transporter.And I - BET762 (GSK525762A) similar, I - BET151 of BRD2 and BRD3 and BRD4 with high affinity, the combination of Kd 0.02 0.1 mu M, effects on human peripheral blood mononuclear cell (PBMC) and whole blood (WB) and WB in rats, inhibit the lipopolysaccharide stimulation of IL - 6 cytokines produced, IC50 were 0.16 mu M, 1.26 mu M, and 1.26 microns.I - BET151 (0.5 or 5 microns) ACTS on the HL60 nuclear extract, inhibition of BETs (BRD2 and BRD3 BRD4, and BRD9) rather than the other 23 kinds of bromine district protein binding to the acetylation of histone peptide.I - BET151 effective role in containing different MLL fusion cell lines, such as MV4;11, RS4;11, MOLM13, and NOMO1 cells, IC50 for 15-192 - nM.Is consistent, I - BET151 completely eliminate MLL fusion driven leukemia (MOLM13) rather than the tyrosine kinase activation leukemia (K562) drive of the colony formation potential.I - BET151 is also effective in liquid culture and transformation of MLL - ENL or MLL - AF9 primitive progenitor cell clone formation experiment in mice.I - BET151 on by different MLL fusion (respectively with MLL - AF9 and MLL - AF4 MOLM13 and MV4; 11) rather than drive MLL fusion cell line K562 cells, inducing apoptosis and the stagnation of G0 / G1 phase, may be due to inhibit BRD3/4, PAFc and the SEC components to recruit the transcription start site (TSS), and suppress the BCL - 2 - C MYC and CDK6 transcription.
synonyms:
Structure:
3D Conformer:3D View
Downlaod:Structure File Download (7.0KB)

Target list

IdDrug NameTargetPubmedIdCo-crystal Complex
1257 I-BET151Cytochrome P450 2C9 (Homo sapiens (human))22386529
1258 I-BET151Cytochrome P450 3A (Homo sapiens (human))22386529
1259 I-BET151Phosphodiesterase 4 and 5 (PDE4 and PDE5) (Homo sapiens (human))22437115
1260 I-BET151Bromodomain-containing protein 3 (Homo sapiens (Human))22437115
1261 I-BET151Bromodomain-containing protein 2 (Homo sapiens (Human))22437115
1262 I-BET151Cytochrome P450 3A (Homo sapiens (human))22437115
1263 I-BET151Bromodomain-containing protein 4 (BRD4) (Homo sapiens (Human))25559428
1264 I-BET151Bromodomain-containing protein 4 (BRD4) (Homo sapiens (Human))22437115
1265 I-BET151Bromodomain-containing protein 4 (BRD4) (Homo sapiens (Human))
1266 I-BET151Bromodomain-containing protein 4 (BRD4) (Homo sapiens (Human))
1267 I-BET151Bromodomain-containing protein 2 (Homo sapiens (Human))25559428
1268 I-BET151Bromodomain-containing protein 3 (Homo sapiens (Human))25559428
1269 I-BET151Bromodomain-containing protein 4 (BRD4) (Homo sapiens (Human))25559428
1270 I-BET151Cytochrome P450 2C9 (Homo sapiens (human))22437115

Disease list

ConditionsDrug NameStatusNct NumberPhases
acute myeloid leukaemia (AML)I-BET151Preclinical study

High-throughoutput Dataset

TitleDrug NameCategorySample typePMID
Mediator kinase inhibition further activates super-enhancer-associated genes in AML I-BET151PAHihuman acute myeloid leukaemia (AML) cells(K562 ,MOLM14 ,MV411 ,HCT116 and SET2)26416749

Complex list

PDBIdDrug NameTargetmethodPubmedId
4PKL I-BET151Bromodomain factor 2 (Trypanosoma brucei)X-RAY DIFFRACTION
3ZYU I-BET151BROMODOMAIN-CONTAINING PROTEIN 4 (Homo sapiens)X-RAY DIFFRACTION21964340
4ALG I-BET151BROMODOMAIN-CONTAINING PROTEIN 2 (Homo sapiens)X-RAY DIFFRACTION22437115

About

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The Human Epigenetic Drug Database (HEDD) is a comprehensive web-based database for epigenetic drugs, which focuses on integrating epigenetic drug studies based Omics data from high through experiments that is essential for understanding the mechanism of action of these epigenetic drugs at a systematic level.

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©2016 Group of Computational Epigenomics and Bioinformatics, College of Life Science, Jilin Normal University, China

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