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BDBM50430830

E3L055832
Internal ID: BDB055832
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB055832/BDB055832.sdf
Basic Properties
Compound ID
E3L055832
Internal ID
BDB055832
Molecular formula
C20H21NO4
Molecular weight
339.391000
Exact mass
339.147058
XLogP
3.4112
TPSA
75.7200
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 2810.00000000 nM
1 activity record(s) imported
InChIKey
VQOCJLDTMVDROS-UHFFFAOYSA-N
SMILES
Cc1noc(C)c1-c1cc(OCCO)cc(C(O)c2ccccc2)c1
Aliases
BDBM50430830 (preferred) 2-[3-(3,5-Dimethyl-1,2-oxazol-4-yl)-5-[hydroxy(phenyl)methyl]phenoxy]ethanol (source_name) BDBM50430830 (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:BDBM50430830 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50430830 Open - 10.1021/jm301588r PMID: 23517011
PubChem CID71624903 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C)c1-c1cc(OCCO)cc(C(O)c2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055832/BDB055832.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055832/BDB055832.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055832/BDB055832.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055832/BDB055832.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055832/BDB055832.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50430830 IC50 2810 nM Low DOI: 10.1021/jm301588r
PMID: 23517011 		1