Structure of PDB 5cpe Chain A Binding Site BS01

Receptor Information
>5cpe Chain A (length=130) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HLVPRGSNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQP
VDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNC
YIYNKPGDDIVLMAEALEKLFLQKINELPT
Ligand information
Ligand IDEB2
InChIInChI=1S/C20H24N2O3S/c1-2-22-17-12-13-18(15-10-7-11-16(19(15)17)20(22)23)26(24,25)21-14-8-5-3-4-6-9-14/h7,10-14,21H,2-6,8-9H2,1H3
InChIKeyTWESOBGJQLUFED-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)NC4CCCCCC4
OpenEye OEToolkits 1.9.2CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)NC4CCCCCC4
ACDLabs 12.01C1CCCCCC1NS(=O)(c2c4c3c(cc2)N(C(c3ccc4)=O)CC)=O
FormulaC20 H24 N2 O3 S
NameN-cycloheptyl-1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
ChEMBLCHEMBL3781752
DrugBank
ZINCZINC000263621072
PDB chain5cpe Chain A Residue 203 [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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PDB5cpe Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation
Resolution1.62 Å
Binding residue
(original residue number in PDB)		W81 P82 F83 L92 L94 N140 I146 M149
Binding residue
(residue number reindexed from 1)		W45 P46 F47 L56 L58 N104 I110 M113
Annotation score1
Binding affinityMOAD: ic50=0.45uM
BindingDB: IC50=450nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5cpe, PDBe:5cpe, PDBj:5cpe
PDBsum5cpe
PubMed26731490
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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