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BDBM50324797

E3L052667
Internal ID: BDB052667
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052667/BDB052667.sdf
Basic Properties
Compound ID
E3L052667
Internal ID
BDB052667
Molecular formula
C23H20ClN3O
Molecular weight
389.886000
Exact mass
389.129490
XLogP
5.3093
TPSA
46.9200
HBA / HBD
2 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
KTMXBAQZQLHSIQ-UHFFFAOYSA-N
SMILES
O=C(CCc1cn(Cc2ccc(Cl)cc2)c2ccccc12)Nc1ccncc1
Aliases
BDBM50324797 (preferred) N-(pyridin-4-yl)-3-[1-(4-chlorobenzyl)indol-3-yl]-propanamide (source_name) BDBM50324797 (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:BDBM50324797 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50324797 Open - 10.1016/j.bmcl.2010.07.001 PMID: 20655209
PubChem CID16723801 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCc1cn(Cc2ccc(Cl)cc2)c2ccccc12)Nc1ccncc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052667/BDB052667.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052667/BDB052667.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052667/BDB052667.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052667/BDB052667.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052667/BDB052667.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50324797 IC50 >100000 nM Low DOI: 10.1016/j.bmcl.2010.07.001
PMID: 20655209 		1