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3,5-Dimethyl-4-phenylisoxazole

E3L053791
Internal ID: BDB053791
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB053791/BDB053791.sdf
Basic Properties
Compound ID
E3L053791
Internal ID
BDB053791
Molecular formula
C11H11NO
Molecular weight
173.215000
Exact mass
173.084064
XLogP
2.9584
TPSA
26.0300
HBA / HBD
2 / 0
Rotatable bonds
1
Heavy atoms / rings
13 / 2
Activity summary
IC50 > 200000.00000000 nM
1 activity record(s) imported
InChIKey
BHAXDAUULXCVEK-UHFFFAOYSA-N
SMILES
Cc1noc(C)c1-c1ccccc1
Aliases
BDBM50353589 (preferred) 3,5-Dimethyl-4-phenylisoxazole (source_name) BDBM50353589 (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:BDBM50353589 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50353589 Open - 10.1021/jm200640v PMID: 21851057
PubChem CID5325760 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C)c1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053791/BDB053791.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053791/BDB053791.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053791/BDB053791.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053791/BDB053791.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053791/BDB053791.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50353589 IC50 >200000 nM Low DOI: 10.1021/jm200640v
PMID: 21851057 		1