Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T00407 | Target Info | |||
| Target Name | HUMAN bromodomain-containing protein 4 (BRD4) | ||||
| Synonyms | Protein HUNK1; HUNK1 | ||||
| Gene Name | BRD4 | ||||
| Biochemical Class | Bromodomain | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 5-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-2-[2-(4-Methoxyphenyl)ethyl]-1-[2-(Morpholin-4-Yl)ethyl]-1h-Benzimidazole | Ligand Info | |||
| Canonical SMILES | CC1=C(C(=NO1)C)C2=CC3=C(C=C2)N(C(=N3)CCC4=CC=C(C=C4)OC)CCN5CCOCC5 | ||||
| InChI | 1S/C27H32N4O3/c1-19-27(20(2)34-29-19)22-7-10-25-24(18-22)28-26(11-6-21-4-8-23(32-3)9-5-21)31(25)13-12-30-14-16-33-17-15-30/h4-5,7-10,18H,6,11-17H2,1-3H3 | ||||
| InChIKey | RQFUKBAHMUVXDA-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 121237855 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5CFW Selective pharmacological inhibition of the CREB binding protein bromodomain regulates inflammatory cytokines in macrophages and RGS4 in neurons | ||||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [1] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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| PDB ID: 6DMJ A multiconformer ligand model of inhibitor 53W bound to CREB binding protein bromodomain | ||||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [2] |
| PDB Sequence |
SMNPPPPETS
51 NPNKPKRQTN61 QLQYLLRVVL71 KTLWKHQFAW81 PFQQPVDAVK91 LNLPDYYKII 101 KTPMDMGTIK111 KRLENNYYWN121 AQECIQDFNT131 MFTNCYIYNK141 PGDDIVLMAE 151 ALEKLFLQKI161 NELPTEE
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Transcriptional Profiling of a Selective CREB Binding Protein Bromodomain Inhibitor Highlights Therapeutic Opportunities. Chem Biol. 2015 Dec 17;22(12):1588-96. | ||||
| REF 2 | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps. J Med Chem. 2018 Dec 27;61(24):11183-11198. | ||||
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