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BDBM50243761

E3L049555
Internal ID: BDB049555
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB049555/BDB049555.sdf
Basic Properties
Compound ID
E3L049555
Internal ID
BDB049555
Molecular formula
C21H20N2O4
Molecular weight
364.401000
Exact mass
364.142307
XLogP
3.2343
TPSA
72.5800
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 16000.00000000 nM
1 activity record(s) imported
InChIKey
YTFRDKYCZHOSMM-UHFFFAOYSA-N
SMILES
COc1cc(C2=C(c3c[nH]c4ccccc34)CNC2=O)cc(OC)c1OC
Aliases
BDBM50243761 (preferred) 4-(1H-Indol-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,5-dihydro-2H-pyrrole-2-one (source_name) BDBM50243761 (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:BDBM50243761 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50243761 Open - 10.1021/jm8001185 PMID: 18529047
PubChem CID24894117 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C2=C(c3c[nH]c4ccccc34)CNC2=O)cc(OC)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049555/BDB049555.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049555/BDB049555.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049555/BDB049555.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049555/BDB049555.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049555/BDB049555.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50243761 IC50 16000 nM Low DOI: 10.1021/jm8001185
PMID: 18529047 		1