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BDBM50218887

E3L048838
Internal ID: BDB048838
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048838/BDB048838.sdf
Basic Properties
Compound ID
E3L048838
Internal ID
BDB048838
Molecular formula
C17H12ClN3O2
Molecular weight
325.755000
Exact mass
325.061804
XLogP
3.4794
TPSA
62.7200
HBA / HBD
4 / 2
Rotatable bonds
1
Heavy atoms / rings
23 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
KGGUWCRKBQMNMR-SYYABDKXSA-N
SMILES
CO/N=C1\C(=C2\C(=O)Nc3c(Cl)cccc32)Nc2ccccc21
Aliases
BDBM50218887 (preferred) BDBM50218887 (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:BDBM50218887 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50218887 Open - 10.1021/jm070077z PMID: 17665890
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO/N=C1\C(=C2\C(=O)Nc3c(Cl)cccc32)Nc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048838/BDB048838.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048838/BDB048838.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048838/BDB048838.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048838/BDB048838.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048838/BDB048838.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50218887 IC50 >100000 nM Low DOI: 10.1021/jm070077z
PMID: 17665890 		1