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BDBM50148568

E3L046769
Internal ID: BDB046769
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB046769/BDB046769.sdf
Basic Properties
Compound ID
E3L046769
Internal ID
BDB046769
Molecular formula
C23H22N2O5S
Molecular weight
438.505000
Exact mass
438.124943
XLogP
4.3410
TPSA
101.5700
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
31 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
QNIJVFKLDZZLON-UHFFFAOYSA-N
SMILES
CCOc1ccc(C(C)=O)cc1NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2)c1
Aliases
BDBM50148568 (preferred) N-(5-acetyl-2-ethoxyphenyl)-3-(phenylsulfamoyl)benzamide (source_name) BDBM50148568 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50148568 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50148568 Open - 10.1021/acs.jmedchem.5b00172 PMID: 26043365
PubChem CID127027538 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(C(C)=O)cc1NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046769/BDB046769.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046769/BDB046769.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046769/BDB046769.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046769/BDB046769.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046769/BDB046769.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50148568 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.5b00172
PMID: 26043365 		1