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BDBM50244031

E3L049566
Internal ID: BDB049566
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB049566/BDB049566.sdf
Basic Properties
Compound ID
E3L049566
Internal ID
BDB049566
Molecular formula
C19H16N2O2
Molecular weight
304.349000
Exact mass
304.121178
XLogP
3.2171
TPSA
54.1200
HBA / HBD
2 / 2
Rotatable bonds
3
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 16000.00000000 nM
1 activity record(s) imported
InChIKey
XIOUIJRUBUIKSA-UHFFFAOYSA-N
SMILES
COc1ccc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2)cc1
Aliases
BDBM50244031 (preferred) 3-(1H-Indol-3-yl)-4-(4-methoxyphenyl)-1,5-dihydro-2H-pyrrole-2-one (source_name) BDBM50244031 (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:BDBM50244031 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50244031 Open - 10.1021/jm8001185 PMID: 18529047
PubChem CID24894884 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049566/BDB049566.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049566/BDB049566.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049566/BDB049566.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049566/BDB049566.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049566/BDB049566.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50244031 IC50 16000 nM Low DOI: 10.1021/jm8001185
PMID: 18529047 		1