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Methyl 3-((5-acetyl-2-ethoxyphenyl)carbamoyl)benzoate

E3L046754
Internal ID: BDB046754
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB046754/BDB046754.sdf
Basic Properties
Compound ID
E3L046754
Internal ID
BDB046754
Molecular formula
C19H19NO5
Molecular weight
341.363000
Exact mass
341.126323
XLogP
3.3268
TPSA
81.7000
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
25 / 2
Activity summary
Kd unknown 490.00000000 nM
2 activity record(s) imported
InChIKey
GXGHXAHIBVZYOO-UHFFFAOYSA-N
SMILES
CCOc1ccc(C(C)=O)cc1NC(=O)c1cccc(C(=O)OC)c1
Aliases
BDBM50148553 (preferred) Methyl 3-((5-acetyl-2-ethoxyphenyl)carbamoyl)benzoate (source_name) BDBM50148553 (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:BDBM50148553 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50148553 Open - 10.1021/acs.jmedchem.5b00172 PMID: 26043365
PubChem CID118626429 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(C(=O)OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046754/BDB046754.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046754/BDB046754.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046754/BDB046754.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046754/BDB046754.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046754/BDB046754.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50148553 IC50 5000 nM Low DOI: 10.1021/acs.jmedchem.5b00172
PMID: 26043365 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50148553 Kd 490 nM Moderate DOI: 10.1021/acs.jmedchem.5b00172
PMID: 26043365 		1