< Back to small molecule database

BDBM50459798

E3L056976
Internal ID: BDB056976
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB056976/BDB056976.sdf
Basic Properties
Compound ID
E3L056976
Internal ID
BDB056976
Molecular formula
C26H24N2O6
Molecular weight
460.486000
Exact mass
460.163436
XLogP
5.0673
TPSA
103.6800
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 140.00000000 nM
1 activity record(s) imported
InChIKey
STAVPWADWLEVHH-UHFFFAOYSA-N
SMILES
CCOc1ccc(C(C)=O)cc1-c1cc(NC(=O)c2ccco2)cc(-c2c(C)on(C)c2=O)c1
Aliases
BDBM50459798 (preferred) N-[3-(5-acetyl-2-ethoxyphenyl)-5-(2,5-dimethyl-3-oxo-1,2-oxazol-4-yl)phenyl]furan-2-carboxamide (source_name) BDBM50459798 (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:BDBM50459798 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50459798 Open - 10.1021/acsmedchemlett.8b00286 PMID: 30258543
PubChem CID134812725 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(C)c2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056976/BDB056976.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056976/BDB056976.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056976/BDB056976.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056976/BDB056976.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056976/BDB056976.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50459798 IC50 140 nM Moderate DOI: 10.1021/acsmedchemlett.8b00286
PMID: 30258543 		1