Target Binding Site Detail
Target General Information | Top | ||||
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Target ID | T86399 | Target Info | |||
Target Name | Bromodomain-containing protein 2 (BRD2) | ||||
Synonyms | Really interesting new gene 3 protein; RING3; O27.1.1; KIAA9001 | ||||
Target Type | Clinical trial Target | ||||
Gene Name | BRD2 | ||||
Biochemical Class | Bromodomain | ||||
UniProt ID |
Ligand General Information | Top | ||||
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Ligand Name | GSK525762 | Ligand Info | |||
Canonical SMILES | CCNC(=O)CC1C2=NN=C(N2C3=C(C=C(C=C3)OC)C(=N1)C4=CC=C(C=C4)Cl)C | ||||
InChI | 1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1 | ||||
InChIKey | AAAQFGUYHFJNHI-SFHVURJKSA-N | ||||
PubChem Compound ID | 46943432 |
Drug Binding Sites of Target | Top | |||||
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PDB ID: 2YEK Crystal Structure of the First Bromodomain of Human Brd2 with the inhibitor GSK525762 (IBET) | ||||||
Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [1] |
PDB Sequence |
RVTNQLQYLH
83 KVVMKALWKH93 QFAWPFRQPV103 DAVKLGLPDY113 HKIIKQPMDM123 GTIKRRLENN 133 YYWAASECMQ143 DFNTMFTNCY153 IYNKPTDDIV163 LMAQTLEKIF173 LQKVASMPQE 183 EQEL
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PDB ID: 5DFC Crystal structure of BRD2(BD2) W370F mutant with ligand I-BET 762 bound | ||||||
Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [2] |
PDB Sequence |
LSEQLKHCNG
355 ILKELLSKKH365 AAYAFPFYKP375 VDASALGLHD385 YHDIIKHPMD395 LSTVKRKMEN 405 RDYRDAQEFA415 ADVRLMFSNC425 YKYNPPDHDV435 VAMARKLQDV445 FEFRYAKMP |
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References | Top | ||||
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REF 1 | Discovery and characterization of small molecule inhibitors of the BET family bromodomains. J Med Chem. 2011 Jun 9;54(11):3827-38. | ||||
REF 2 | New Synthetic Routes to Triazolo-benzodiazepine Analogues: Expanding the Scope of the Bump-and-Hole Approach for Selective Bromo and Extra-Terminal (BET) Bromodomain Inhibition. J Med Chem. 2016 Feb 25;59(4):1492-500. |
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