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BDBM47167

E3L002886
Internal ID: BDB002886
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB002886/BDB002886.sdf
Basic Properties
Compound ID
E3L002886
Internal ID
BDB002886
Molecular formula
C21H18N2O5
Molecular weight
378.384000
Exact mass
378.121572
XLogP
2.7609
TPSA
89.6500
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 5400.00000000 nM
2 activity record(s) imported
InChIKey
CZGMEOAMQWAJOY-UHFFFAOYSA-N
SMILES
COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
Aliases
BDBM47167 (preferred) 3-(1H-indol-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione (source_name) BDBM47167 (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:BDBM47167 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM47167 Open - 10.1021/jm0609871; 10.1021/jm8001185 PMID: 17149885; 18529047
PubChem CID11530963 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002886/BDB002886.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002886/BDB002886.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002886/BDB002886.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002886/BDB002886.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002886/BDB002886.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM47167 IC50 9900 nM Low DOI: 10.1021/jm0609871
PMID: 17149885 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM47167 IC50 5400 nM Low DOI: 10.1021/jm8001185
PMID: 18529047 		1