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Structure of PDB 6uwu Chain A Binding Site BS01

Receptor Information
>6uwu Chain A (length=126) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKL
NLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKP
GDDIVLMAEALEKLFLQKINELPTEE
Ligand information
Ligand IDQKP
InChIInChI=1S/C27H34N2O6/c1-17-10-19(23-14-22(31)26-24(33-5)12-21(32-4)13-25(26)35-23)11-18(2)27(17)34-16-20(30)15-29-8-6-28(3)7-9-29/h10-14,20,30H,6-9,15-16H2,1-5H3/t20-/m1/s1
InChIKeyUDPXIEUTIPNLKC-HXUWFJFHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(OC)c2C(=O)C=C(Oc2c1)c3cc(C)c(OC[CH](O)CN4CCN(C)CC4)c(C)c3
ACDLabs 12.01c2(OCC(CN1CCN(CC1)C)O)c(cc(cc2C)C3=CC(c4c(cc(cc4O3)OC)OC)=O)C
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1OC[C@@H](CN2CCN(CC2)C)O)C)C3=CC(=O)c4c(cc(cc4OC)OC)O3
CACTVS 3.385COc1cc(OC)c2C(=O)C=C(Oc2c1)c3cc(C)c(OC[C@H](O)CN4CCN(C)CC4)c(C)c3
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1OCC(CN2CCN(CC2)C)O)C)C3=CC(=O)c4c(cc(cc4OC)OC)O3
FormulaC27 H34 N2 O6
Name2-{4-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl}-5,7-dimethoxy-4H-1-benzopyran-4-one
ChEMBLCHEMBL4557050
DrugBank
ZINC
PDB chain6uwu Chain A Residue 206 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6uwu Discovery of Orally Bioavailable Chromone Derivatives as Potent and Selective BRD4 Inhibitors: Scaffold Hopping, Optimization, and Pharmacological Evaluation.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		P82 F83 V87 L92 L94 N140 I146
Binding residue
(residue number reindexed from 1)		P40 F41 V45 L50 L52 N98 I104
Annotation score1
Binding affinityMOAD: ic50~70nM
BindingDB: Kd=718nM,IC50=280nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6uwu, PDBe:6uwu, PDBj:6uwu
PDBsum6uwu
PubMed32255647
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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