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N-(3-(1H-Benzimidazol-2-yl)-1H-pyrazol-4-yl)benzamide

E3L000913
Internal ID: BDB000913
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000913/BDB000913.sdf
Basic Properties
Compound ID
E3L000913
Internal ID
BDB000913
Molecular formula
C17H13N5O
Molecular weight
303.325000
Exact mass
303.112010
XLogP
3.2053
TPSA
86.4600
HBA / HBD
3 / 3
Rotatable bonds
3
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 5.90000000 nM
2 activity record(s) imported
InChIKey
FPKSFXFWECAIBR-UHFFFAOYSA-N
SMILES
O=C(Nc1c[nH]nc1-c1nc2ccccc2[nH]1)c1ccccc1
Aliases
BDBM27078 (preferred) N-(3-(1H-Benzimidazol-2-yl)-1H-pyrazol-4-yl)benzamide (source_name) BDBM27078 (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:BDBM27078 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27078 Open - 10.1021/jm800984v; 10.1016/j.bmc.2014.04.019 PMID: 19143567; 24811300
PubChem CID135566361 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1c[nH]nc1-c1nc2ccccc2[nH]1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000913/BDB000913.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000913/BDB000913.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000913/BDB000913.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000913/BDB000913.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000913/BDB000913.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM27078 IC50 5.9 nM Very high DOI: 10.1021/jm800984v
PMID: 19143567 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM27078 IC50 5.9 nM Very high DOI: 10.1016/j.bmc.2014.04.019
PMID: 24811300 		1