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BioLiP

Structure of PDB 6vuf Chain A Binding Site BS01

Receptor Information
>6vuf 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]
SNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKL
NLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKP
GDDIVLMAEALEKLFLQKINELPTEE
Ligand information
Ligand IDRLV
InChIInChI=1S/C14H20N2O3S/c1-3-8-15-20(18,19)13-6-4-11(5-7-13)12-9-14(17)16(2)10-12/h4-7,12,15H,3,8-10H2,1-2H3/t12-/m0/s1
InChIKeyUOJMSGYUFCDFLH-LBPRGKRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCNS(=O)(=O)c1ccc(cc1)[C@H]2CC(=O)N(C2)C
CACTVS 3.385CCCN[S](=O)(=O)c1ccc(cc1)[C@@H]2CN(C)C(=O)C2
ACDLabs 12.01CN2C(CC(c1ccc(S(NCCC)(=O)=O)cc1)C2)=O
OpenEye OEToolkits 2.0.7CCCNS(=O)(=O)c1ccc(cc1)C2CC(=O)N(C2)C
CACTVS 3.385CCCN[S](=O)(=O)c1ccc(cc1)[CH]2CN(C)C(=O)C2
FormulaC14 H20 N2 O3 S
Name4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-N-propylbenzene-1-sulfonamide
ChEMBL
DrugBank
ZINC
PDB chain6vuf Chain A Residue 201 [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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PDB6vuf Substituted 1-methyl-4-phenylpyrrolidin-2-ones - Fragment-based design of N-methylpyrrolidone-derived bromodomain inhibitors.
Resolution1.59 Å
Binding residue
(original residue number in PDB)		F83 L92
Binding residue
(residue number reindexed from 1)		F41 L50
Annotation score1
Binding affinityMOAD: ic50=147uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6vuf, PDBe:6vuf, PDBj:6vuf
PDBsum6vuf
PubMed32120339
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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