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1-(5-Hydroxynaphtho[1,2-b]furan-3-yl)ethanone

E3L051910
Internal ID: BDB051910
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB051910/BDB051910.sdf
Basic Properties
Compound ID
E3L051910
Internal ID
BDB051910
Molecular formula
C14H10O3
Molecular weight
226.231000
Exact mass
226.062994
XLogP
3.4942
TPSA
50.4400
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
IC50 unknown 41360.00000000 nM
1 activity record(s) imported
InChIKey
WYMLGCDOZHERKB-UHFFFAOYSA-N
SMILES
CC(=O)c1coc2c1cc(O)c1ccccc12
Aliases
BDBM50311455 (preferred) 1-(5-Hydroxynaphtho[1,2-b]furan-3-yl)ethanone (source_name) BDBM50311455 (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:BDBM50311455 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50311455 Open - 10.1016/j.ejmech.2018.01.087 PMID: 29448139
PubChem CID2054569 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1coc2c1cc(O)c1ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051910/BDB051910.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051910/BDB051910.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051910/BDB051910.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051910/BDB051910.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051910/BDB051910.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50311455 IC50 41360 nM Low DOI: 10.1016/j.ejmech.2018.01.087
PMID: 29448139 		1