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2-(3,4-Dihydroxybenzylidene)benzofuran-3(2H)-one

E3L044743
Internal ID: BDB044743
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB044743/BDB044743.sdf
Basic Properties
Compound ID
E3L044743
Internal ID
BDB044743
Molecular formula
C15H10O4
Molecular weight
254.241000
Exact mass
254.057909
XLogP
2.7140
TPSA
66.7600
HBA / HBD
4 / 2
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
Kd unknown 1.30000000 nM
2 activity record(s) imported
InChIKey
HCBULGQMULJTCM-RIYZIHGNSA-N
SMILES
O=C1/C(=C\c2ccc(O)c(O)c2)Oc2ccccc21
Aliases
BDBM50038423 (preferred) 2-(3,4-Dihydroxybenzylidene)benzofuran-3(2H)-one (source_name) BDBM50038423 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50038423 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50038423 Open - 10.1016/j.ejmech.2014.10.044 PMID: 25462247
PubChem CID21100709 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1/C(=C\c2ccc(O)c(O)c2)Oc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044743/BDB044743.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044743/BDB044743.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044743/BDB044743.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044743/BDB044743.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044743/BDB044743.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50038423 IC50 1340 nM Low DOI: 10.1016/j.ejmech.2014.10.044
PMID: 25462247 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50038423 Kd 1.3 nM Very high DOI: 10.1016/j.ejmech.2014.10.044
PMID: 25462247 		1