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BDBM50343937

E3L053257
Internal ID: BDB053257
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053257/BDB053257.sdf
Basic Properties
Compound ID
E3L053257
Internal ID
BDB053257
Molecular formula
C19H18N6OS
Molecular weight
378.461000
Exact mass
378.126280
XLogP
4.1464
TPSA
106.4900
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
Ki unknown 5.30000000 nM
1 activity record(s) imported
InChIKey
HGMSKESQUCLBIT-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)cc(C)c2C#N)cc1
Aliases
BDBM50343937 (preferred) N-(4-(3-cyano-4-methyl-6-(5-methyl-1H-pyrazol-3-ylamino)pyridin-2-ylthio)phenyl)acetamide (source_name) BDBM50343937 (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:BDBM50343937 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50343937 Open - 10.1016/j.bmcl.2010.04.119 PMID: 20573509
PubChem CID54585578 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)cc(C)c2C#N)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053257/BDB053257.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053257/BDB053257.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053257/BDB053257.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053257/BDB053257.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053257/BDB053257.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50343937 Ki 5.3 nM Very high DOI: 10.1016/j.bmcl.2010.04.119
PMID: 20573509 		1