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BDBM50413752

E3L055400
Internal ID: BDB055400
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055400/BDB055400.sdf
Basic Properties
Compound ID
E3L055400
Internal ID
BDB055400
Molecular formula
C19H24O7
Molecular weight
364.394000
Exact mass
364.152203
XLogP
1.9518
TPSA
110.1300
HBA / HBD
7 / 2
Rotatable bonds
1
Heavy atoms / rings
26 / 2
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
CZVAYVPOBIDGLC-ZSOXZCCMSA-N
SMILES
COc1cc(O)c2c(c1)CCCC(=O)C(=O)C(O)CCC[C@H](C)OC2=O
Aliases
BDBM50413752 (preferred) (4S)-8,18-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,9,10-trione (source_name) BDBM50413752 (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:BDBM50413752 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50413752 Open - 10.1021/ml1001807 PMID: 24900250
PubChem CID90733241 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(O)c2c(c1)CCCC(=O)C(=O)C(O)CCC[C@H](C)OC2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055400/BDB055400.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055400/BDB055400.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055400/BDB055400.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055400/BDB055400.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055400/BDB055400.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50413752 IC50 >10000 nM Low DOI: 10.1021/ml1001807
PMID: 24900250 		1