Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T40556 | Target Info | |||
| Target Name | Bromodomain-containing protein 4 (BRD4) | ||||
| Synonyms | Protein HUNK1; HUNK1 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | BRD4 | ||||
| Biochemical Class | Bromodomain | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Benzyl [(4r)-1-Methyl-6-Phenyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]carbamate | Ligand Info | |||
| Canonical SMILES | CC1=NN=C2N1C3=CC=CC=C3C(=NC2NC(=O)OCC4=CC=CC=C4)C5=CC=CC=C5 | ||||
| InChI | 1S/C25H21N5O2/c1-17-28-29-24-23(27-25(31)32-16-18-10-4-2-5-11-18)26-22(19-12-6-3-7-13-19)20-14-8-9-15-21(20)30(17)24/h2-15,23H,16H2,1H3,(H,27,31)/t23-/m0/s1 | ||||
| InChIKey | TUWDLUFFAHHNEF-QHCPKHFHSA-N | ||||
| PubChem Compound ID | 53318989 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2YEM Crystal Structure of the Second Bromodomain of Human Brd4 with the inhibitor GW841819X | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [1] |
| PDB Sequence |
KVSEQLKCCS
358 GILKEMFAKK368 HAAYAWPFYK378 PVDVEALGLH388 DYCDIIKHPM398 DMSTIKSKLE 408 AREYRDAQEF418 GADVRLMFSN428 CYKYNPPDHE438 VVAMARKLQD448 VFEMRFAKMP 458
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| PDB ID: 2YEL Crystal Structure of the First Bromodomain of Human Brd4 with the inhibitor GW841819X | ||||||
| Method | X-ray diffraction | Resolution | 1.65 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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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Discovery and characterization of small molecule inhibitors of the BET family bromodomains. J Med Chem. 2011 Jun 9;54(11):3827-38. | ||||
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