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BDBM50430834

E3L055836
Internal ID: BDB055836
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB055836/BDB055836.sdf
Basic Properties
Compound ID
E3L055836
Internal ID
BDB055836
Molecular formula
C20H20FNO3
Molecular weight
341.382000
Exact mass
341.142722
XLogP
4.5779
TPSA
55.4900
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 8600.00000000 nM
1 activity record(s) imported
InChIKey
NCTNOXNXLUNROT-UHFFFAOYSA-N
SMILES
CCOc1cc(-c2c(C)noc2C)cc(C(O)c2ccc(F)cc2)c1
Aliases
BDBM50430834 (preferred) [3-(3,5-Dimethyl-1,2-oxazol-4-yl)-5-ethoxyphenyl]-(4-fluorophenyl)methanol (source_name) BDBM50430834 (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:BDBM50430834 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50430834 Open - 10.1021/jm301588r PMID: 23517011
PubChem CID71624786 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(-c2c(C)noc2C)cc(C(O)c2ccc(F)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055836/BDB055836.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055836/BDB055836.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055836/BDB055836.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055836/BDB055836.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055836/BDB055836.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50430834 IC50 8600 nM Low DOI: 10.1021/jm301588r
PMID: 23517011 		1