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BDBM50224739

E3L048890
Internal ID: BDB048890
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048890/BDB048890.sdf
Basic Properties
Compound ID
E3L048890
Internal ID
BDB048890
Molecular formula
C14H14N4
Molecular weight
238.294000
Exact mass
238.121846
XLogP
2.6425
TPSA
44.8100
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 12500.00000000 nM
1 activity record(s) imported
InChIKey
GMMYZPCVUZWGSA-UHFFFAOYSA-N
SMILES
CN(C)c1ccc(-c2nc3cc[nH]cc-3n2)cc1
Aliases
BDBM50224739 (preferred) BDBM50224739 (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:BDBM50224739 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50224739 Open - 10.1016/j.bmcl.2007.09.076 PMID: 17933533
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1ccc(-c2nc3cc[nH]cc-3n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048890/BDB048890.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048890/BDB048890.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048890/BDB048890.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048890/BDB048890.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048890/BDB048890.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50224739 IC50 12500 nM Low DOI: 10.1016/j.bmcl.2007.09.076
PMID: 17933533 		1