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BDBM50459790

E3L056968
Internal ID: BDB056968
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB056968/BDB056968.sdf
Basic Properties
Compound ID
E3L056968
Internal ID
BDB056968
Molecular formula
C27H26N2O6
Molecular weight
474.513000
Exact mass
474.179087
XLogP
5.5502
TPSA
103.6800
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 146.00000000 nM
1 activity record(s) imported
InChIKey
HJDBFGUURXLNGK-UHFFFAOYSA-N
SMILES
CCOc1ccc(C(C)=O)cc1-c1cc(NC(=O)c2ccco2)cc(-c2c(C)on(CC)c2=O)c1
Aliases
BDBM50459790 (preferred) N-[3-(5-acetyl-2-ethoxyphenyl)-5-(2-ethyl-5-methyl-3-oxo-1,2-oxazol-4-yl)phenyl]furan-2-carboxamide (source_name) BDBM50459790 (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:BDBM50459790 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50459790 Open - 10.1021/acsmedchemlett.8b00286 PMID: 30258543
PubChem CID134812727 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(C(C)=O)cc1-c1cc(NC(=O)c2ccco2)cc(-c2c(C)on(CC)c2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056968/BDB056968.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056968/BDB056968.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056968/BDB056968.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056968/BDB056968.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056968/BDB056968.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50459790 IC50 146 nM Moderate DOI: 10.1021/acsmedchemlett.8b00286
PMID: 30258543 		1