< Back to small molecule database

1-(3-Amino-4-ethoxyphenyl)ethanone

E3L059037
Internal ID: BDB059037
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB059037/BDB059037.sdf
Basic Properties
Compound ID
E3L059037
Internal ID
BDB059037
Molecular formula
C10H13NO2
Molecular weight
179.219000
Exact mass
179.094629
XLogP
1.8701
TPSA
52.3200
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
13 / 1
Activity summary
Kd unknown 53000.00000000 nM
1 activity record(s) imported
InChIKey
CBMYGMRLSCLFPD-UHFFFAOYSA-N
SMILES
CCOc1ccc(C(C)=O)cc1N
Aliases
BDBM50520333 (preferred) 1-(3-Amino-4-ethoxyphenyl)ethanone (source_name) BDBM50520333 (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:BDBM50520333 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50520333 Open - 10.1021/acs.jmedchem.9b01581 PMID: 31913033
PubChem CID17245118 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(C(C)=O)cc1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059037/BDB059037.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059037/BDB059037.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059037/BDB059037.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059037/BDB059037.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059037/BDB059037.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50520333 Kd 53000 nM Low DOI: 10.1021/acs.jmedchem.9b01581
PMID: 31913033 		1