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BDBM50324254

E3L052632
Internal ID: BDB052632
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052632/BDB052632.sdf
Basic Properties
Compound ID
E3L052632
Internal ID
BDB052632
Molecular formula
C28H26N2O6
Molecular weight
486.524000
Exact mass
486.179087
XLogP
4.7278
TPSA
117.7200
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 560.00000000 nM
1 activity record(s) imported
InChIKey
VNTHEFOEKZRFJX-UHFFFAOYSA-N
SMILES
COc1ccc(-c2ccc3c(c2)C(=Cc2[nH]c4c(c2CCC(=O)O)C(=O)CCC4)C(=O)N3)cc1OC
Aliases
BDBM50324254 (preferred) 3-[2-[[5-(3,4-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid (source_name) BDBM50324254 (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:BDBM50324254 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50324254 Open - 10.1021/jm1001869 PMID: 20681538
PubChem CID68794308 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2ccc3c(c2)C(=Cc2[nH]c4c(c2CCC(=O)O)C(=O)CCC4)C(=O)N3)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052632/BDB052632.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052632/BDB052632.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052632/BDB052632.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052632/BDB052632.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052632/BDB052632.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50324254 IC50 560 nM Moderate DOI: 10.1021/jm1001869
PMID: 20681538 		1