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BDBM50375300

E3L054387
Internal ID: BDB054387
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054387/BDB054387.sdf
Basic Properties
Compound ID
E3L054387
Internal ID
BDB054387
Molecular formula
C14H12O6
Molecular weight
276.244000
Exact mass
276.063388
XLogP
0.9445
TPSA
89.9000
HBA / HBD
6 / 1
Rotatable bonds
1
Heavy atoms / rings
20 / 3
Activity summary
IC50 > 36200.00000000 nM
1 activity record(s) imported
InChIKey
RHTVEOLOMRDENY-UHFFFAOYSA-N
SMILES
COc1cc(O)c2c(c1)C1(OC2=O)C(=O)C(=O)CC1C
Aliases
BDBM50375300 (preferred) 7-Hydroxy-5-methoxy-4'-methylspiro[2-benzofuran-3,3'-cyclopentane]-1,1',2'-trione (source_name) BDBM50375300 (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:BDBM50375300 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50375300 Open - 10.1021/np070447m PMID: 18494522
PubChem CID91930144 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(O)c2c(c1)C1(OC2=O)C(=O)C(=O)CC1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054387/BDB054387.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054387/BDB054387.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054387/BDB054387.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054387/BDB054387.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054387/BDB054387.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50375300 IC50 >36200 nM Low DOI: 10.1021/np070447m
PMID: 18494522 		1