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BDBM50215751

E3L048741
Internal ID: BDB048741
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048741/BDB048741.sdf
Basic Properties
Compound ID
E3L048741
Internal ID
BDB048741
Molecular formula
C14H10N6
Molecular weight
262.276000
Exact mass
262.096694
XLogP
2.2369
TPSA
94.0400
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
QJUNJGLRELVJKL-UHFFFAOYSA-N
SMILES
N#Cc1cnc(-c2n[nH]cc2C=Cc2cccnc2)[nH]1
Aliases
BDBM50215751 (preferred) 2-[4-(2-pyridin-3-yl-vinyl)-1H-pyrazol-3-yl]-1H-imidazole-4-carbonitrile (source_name) BDBM50215751 (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:BDBM50215751 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50215751 Open - 10.1016/j.bmcl.2007.05.092 PMID: 17574416
PubChem CID136348814 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cnc(-c2n[nH]cc2C=Cc2cccnc2)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048741/BDB048741.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048741/BDB048741.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048741/BDB048741.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048741/BDB048741.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048741/BDB048741.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50215751 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2007.05.092
PMID: 17574416 		1