Structure of PDB 5ctl Chain A Binding Site BS01

Receptor Information
>5ctl Chain A (length=133) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHHLVPRGSNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWP
FQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTM
FTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
Ligand information
Ligand IDEB9
InChIInChI=1S/C19H16N2O3S/c1-2-21-17-12-11-16(14-9-6-10-15(18(14)17)19(21)22)20-25(23,24)13-7-4-3-5-8-13/h3-12,20H,2H2,1H3
InChIKeyLIRJKOSHTDJEPJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCN1c2ccc(c3c2c(ccc3)C1=O)NS(=O)(=O)c4ccccc4
CACTVS 3.385CCN1C(=O)c2cccc3c(N[S](=O)(=O)c4ccccc4)ccc1c23
ACDLabs 12.01CCN2C(=O)c1c3c(ccc1)c(ccc23)NS(=O)(=O)c4ccccc4
FormulaC19 H16 N2 O3 S
NameN-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)benzenesulfonamide
ChEMBLCHEMBL3781755
DrugBank
ZINCZINC000000754466
PDB chain5ctl 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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PDB5ctl Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation
Resolution2.51 Å
Binding residue
(original residue number in PDB)		W81 F83 L94 Y139 N140 I146
Binding residue
(residue number reindexed from 1)		W49 F51 L62 Y107 N108 I114
Annotation score1
Binding affinityBindingDB: IC50=300nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5ctl, PDBe:5ctl, PDBj:5ctl
PDBsum5ctl
PubMed26731490
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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