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BDBM50335374

E3L053001
Internal ID: BDB053001
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053001/BDB053001.sdf
Basic Properties
Compound ID
E3L053001
Internal ID
BDB053001
Molecular formula
C19H24O6
Molecular weight
348.395000
Exact mass
348.157288
XLogP
2.5488
TPSA
93.0600
HBA / HBD
6 / 2
Rotatable bonds
1
Heavy atoms / rings
25 / 2
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
QMEZKJBCLUGJTN-WFASDCNBSA-N
SMILES
COc1cc(O)c2c(c1)CCC[C@H](O)CC(=O)C=CC[C@H](C)OC2=O
Aliases
BDBM50335374 (preferred) BDBM50335374 (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:BDBM50335374 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50335374 Open - 10.1021/ml1001807 PMID: 24900250
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(O)c2c(c1)CCC[C@H](O)CC(=O)C=CC[C@H](C)OC2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053001/BDB053001.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053001/BDB053001.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053001/BDB053001.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053001/BDB053001.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053001/BDB053001.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50335374 IC50 >10000 nM Low DOI: 10.1021/ml1001807
PMID: 24900250 		1