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3-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-5-Ethoxybenzoic Acid

E3L053796
Internal ID: BDB053796
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB053796/BDB053796.sdf
Basic Properties
Compound ID
E3L053796
Internal ID
BDB053796
Molecular formula
C14H15NO4
Molecular weight
261.277000
Exact mass
261.100108
XLogP
3.0553
TPSA
72.5600
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
19 / 2
Activity summary
IC50 unknown 32200.00000000 nM
1 activity record(s) imported
InChIKey
GAMMHRRBGXCHRX-UHFFFAOYSA-N
SMILES
CCOc1cc(C(=O)O)cc(-c2c(C)noc2C)c1
Aliases
BDBM50353594 (preferred) 3-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-5-Ethoxybenzoic Acid (source_name) BDBM50353594 (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:BDBM50353594 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50353594 Open - 10.1021/jm200640v PMID: 21851057
PubChem CID53308655 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(C(=O)O)cc(-c2c(C)noc2C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053796/BDB053796.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053796/BDB053796.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053796/BDB053796.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053796/BDB053796.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053796/BDB053796.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50353594 IC50 32200 nM Low DOI: 10.1021/jm200640v
PMID: 21851057 		1