< Back to small molecule database

BDBM50459793

E3L056971
Internal ID: BDB056971
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB056971/BDB056971.sdf
Basic Properties
Compound ID
E3L056971
Internal ID
BDB056971
Molecular formula
C24H23N3O6
Molecular weight
449.463000
Exact mass
449.158685
XLogP
4.3439
TPSA
126.7400
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 19.00000000 nM
3 activity record(s) imported
InChIKey
CERSGKCXWDUOHE-UHFFFAOYSA-N
SMILES
CCOc1ccc(C(C)=O)cc1NC(=O)c1cc(NC(C)=O)cc(NC(=O)c2ccco2)c1
Aliases
BDBM50459793 (preferred) N-[3-acetamido-5-[(5-acetyl-2-ethoxyphenyl)carbamoyl]phenyl]furan-2-carboxamide (source_name) BDBM50459793 (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:BDBM50459793 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50459793 Open - 10.1021/acsmedchemlett.8b00286; 10.1021/acs.jmedchem.9b01581 PMID: 30258543; 31913033
PubChem CID132275014 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(C(C)=O)cc1NC(=O)c1cc(NC(C)=O)cc(NC(=O)c2ccco2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056971/BDB056971.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056971/BDB056971.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056971/BDB056971.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056971/BDB056971.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056971/BDB056971.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50459793 IC50 19 nM High DOI: 10.1021/acsmedchemlett.8b00286
PMID: 30258543 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50459793 Kd 35 nM High DOI: 10.1021/acs.jmedchem.9b01581
PMID: 31913033 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50459793 Kd 35 nM High DOI: 10.1021/acsmedchemlett.8b00286
PMID: 30258543 		1