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 | BI 2536 | Ligand Info | |||
| Canonical SMILES | CCC1C(=O)N(C2=CN=C(N=C2N1C3CCCC3)NC4=C(C=C(C=C4)C(=O)NC5CCN(CC5)C)OC)C | ||||
| InChI | 1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1 | ||||
| InChIKey | XQVVPGYIWAGRNI-JOCHJYFZSA-N | ||||
| PubChem Compound ID | 11364421 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4O74 Crystal structure of the first bromodomain of human BRD4 in complex with BI 2536 | ||||||
| Method | X-ray diffraction | Resolution | 1.45 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: 4OGI Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor BI-2536 | ||||||
| Method | X-ray diffraction | Resolution | 1.73 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 | Acetyl-lysine binding site of bromodomain-containing protein 4 (BRD4) interacts with diverse kinase inhibitors. ACS Chem Biol. 2014 May 16;9(5):1160-71. | ||||
| REF 2 | Dual kinase-bromodomain inhibitors for rationally designed polypharmacology. Nat Chem Biol. 2014 Apr;10(4):305-12. | ||||
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