Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T86597 | Target Info | |||
| Target Name | HUMAN bromodomain-containing protein 2 (BRD2) | ||||
| Synonyms | Really interesting new gene 3 protein; RING3; O27.1.1; KIAA9001 | ||||
| Gene Name | BRD2 | ||||
| Biochemical Class | Bromodomain | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | ABBV-744 | Ligand Info | |||
| Canonical SMILES | CCNC(=O)C1=CC2=C(N1)C(=O)N(C=C2C3=C(C=CC(=C3)C(C)(C)O)OC4=C(C=C(C=C4C)F)C)C | ||||
| InChI | 1S/C28H30FN3O4/c1-7-30-26(33)22-13-20-21(14-32(6)27(34)24(20)31-22)19-12-17(28(4,5)35)8-9-23(19)36-25-15(2)10-18(29)11-16(25)3/h8-14,31,35H,7H2,1-6H3,(H,30,33) | ||||
| InChIKey | OEDSFMUSNZDJFD-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 132010322 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6ONY BRD2_Bromodomain1 complex with inhibitor 744 | ||||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [1] |
| PDB Sequence |
GRVTNQLQYL
82 HKVVMKALWK92 HQFAWPFRQP102 VDAVKLGLPD112 YHKIIKQPMD122 MGTIKRRLEN 132 NYYWAASECM142 QDFNTMFTNC152 YIYNKPTDDI162 VLMAQTLEKI172 FLQKVASMPQ 182 EEQE
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| PDB ID: 6E6J BRD2_Bromodomain2 complex with inhibitor 744 | ||||||
| Method | X-ray diffraction | Resolution | 2.44 Å | Mutation | No | [1] |
| PDB Sequence |
HMEQLKHCNG
355 ILKELLSKKH365 AAYAWPFYKP375 VDASALGLHD385 YHDIIKHPMD395 LSTVKRKMEN 405 RDYRDAQEFA415 ADVRLMFSNC425 YKYNPPDHDV435 VAMARKLQDV445 FEFRYAKMP |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Selective inhibition of the BD2 bromodomain of BET proteins in prostate cancer. Nature. 2020 Feb;578(7794):306-310. | ||||
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