< Back to small molecule database

4-(3-Ethoxyphenyl)-3,5-dimethyl-1,2-oxazole

E3L053793
Internal ID: BDB053793
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB053793/BDB053793.sdf
Basic Properties
Compound ID
E3L053793
Internal ID
BDB053793
Molecular formula
C13H15NO2
Molecular weight
217.268000
Exact mass
217.110279
XLogP
3.3571
TPSA
35.2600
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
16 / 2
Activity summary
IC50 unknown 86900.00000000 nM
1 activity record(s) imported
InChIKey
WXDQJUHQGQVRKB-UHFFFAOYSA-N
SMILES
CCOc1cccc(-c2c(C)noc2C)c1
Aliases
BDBM50353591 (preferred) 4-(3-Ethoxyphenyl)-3,5-dimethyl-1,2-oxazole (source_name) BDBM50353591 (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:BDBM50353591 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50353591 Open - 10.1021/jm200640v PMID: 21851057
PubChem CID54757749 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cccc(-c2c(C)noc2C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053793/BDB053793.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053793/BDB053793.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053793/BDB053793.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053793/BDB053793.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053793/BDB053793.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50353591 IC50 86900 nM Low DOI: 10.1021/jm200640v
PMID: 21851057 		1