< Back to small molecule database

BDBM50324253

E3L052631
Internal ID: BDB052631
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052631/BDB052631.sdf
Basic Properties
Compound ID
E3L052631
Internal ID
BDB052631
Molecular formula
C27H24N2O6
Molecular weight
472.497000
Exact mass
472.163436
XLogP
4.4248
TPSA
128.7200
HBA / HBD
5 / 4
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 357.00000000 nM
1 activity record(s) imported
InChIKey
QOONWIGZQPQCBL-UHFFFAOYSA-N
SMILES
COc1cc(-c2ccc3c(c2)C(=Cc2[nH]c4c(c2CCC(=O)O)C(=O)CCC4)C(=O)N3)ccc1O
Aliases
BDBM50324253 (preferred) 3-[2-[[5-(4-hydroxy-3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid (source_name) BDBM50324253 (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:BDBM50324253 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50324253 Open - 10.1021/jm1001869 PMID: 20681538
PubChem CID68794003 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(-c2ccc3c(c2)C(=Cc2[nH]c4c(c2CCC(=O)O)C(=O)CCC4)C(=O)N3)ccc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052631/BDB052631.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052631/BDB052631.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052631/BDB052631.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052631/BDB052631.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052631/BDB052631.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50324253 IC50 357 nM Moderate DOI: 10.1021/jm1001869
PMID: 20681538 		1