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BDBM50459791

E3L056969
Internal ID: BDB056969
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB056969/BDB056969.sdf
Basic Properties
Compound ID
E3L056969
Internal ID
BDB056969
Molecular formula
C26H24N2O5
Molecular weight
444.487000
Exact mass
444.168522
XLogP
6.0720
TPSA
94.5700
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 40.00000000 nM
1 activity record(s) imported
InChIKey
WQLADCZJBORKGE-UHFFFAOYSA-N
SMILES
CCOc1ccc(C(C)=O)cc1-c1cc(NC(=O)c2ccco2)cc(-c2c(C)noc2C)c1
Aliases
BDBM50459791 (preferred) N-[3-(5-acetyl-2-ethoxyphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]furan-2-carboxamide (source_name) BDBM50459791 (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:BDBM50459791 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50459791 Open - 10.1021/acsmedchemlett.8b00286 PMID: 30258543
PubChem CID134812728 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)noc2C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056969/BDB056969.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056969/BDB056969.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056969/BDB056969.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056969/BDB056969.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056969/BDB056969.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50459791 IC50 40 nM High DOI: 10.1021/acsmedchemlett.8b00286
PMID: 30258543 		1