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1-[3-(3,5-Dimethyl-1,2-oxazol-4-yl)phenyl]ethanone

E3L053792
Internal ID: BDB053792
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB053792/BDB053792.sdf
Basic Properties
Compound ID
E3L053792
Internal ID
BDB053792
Molecular formula
C13H13NO2
Molecular weight
215.252000
Exact mass
215.094629
XLogP
3.1610
TPSA
43.1000
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
16 / 2
Activity summary
IC50 unknown 55700.00000000 nM
1 activity record(s) imported
InChIKey
PQDJCPDVQWLFCE-UHFFFAOYSA-N
SMILES
CC(=O)c1cccc(-c2c(C)noc2C)c1
Aliases
BDBM50353590 (preferred) 1-[3-(3,5-Dimethyl-1,2-oxazol-4-yl)phenyl]ethanone (source_name) BDBM50353590 (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:BDBM50353590 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50353590 Open - 10.1021/jm200640v PMID: 21851057
PubChem CID44243549 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1cccc(-c2c(C)noc2C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053792/BDB053792.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053792/BDB053792.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053792/BDB053792.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053792/BDB053792.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053792/BDB053792.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50353590 IC50 55700 nM Low DOI: 10.1021/jm200640v
PMID: 21851057 		1