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2-(1H-Pyrazol-5-yl)-1H-1,3-benzodiazole

E3L000734
Internal ID: BDB000734
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000734/BDB000734.sdf
Basic Properties
Compound ID
E3L000734
Internal ID
BDB000734
Molecular formula
C10H8N4
Molecular weight
184.202000
Exact mass
184.074896
XLogP
1.9530
TPSA
57.3600
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
14 / 3
Activity summary
IC50 unknown 910.00000000 nM
2 activity record(s) imported
InChIKey
IYTGPPNUOLLGBE-UHFFFAOYSA-N
SMILES
c1ccc2[nH]c(-c3cc[nH]n3)nc2c1
Aliases
BDBM24637 (preferred) 2-(1H-Pyrazol-5-yl)-1H-1,3-benzodiazole (source_name) BDBM24637 (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:BDBM24637 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM24637 Open - 10.1021/jm800984v; 10.1016/j.bmc.2014.04.019 PMID: 19143567; 24811300
PubChem CID763936 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc2[nH]c(-c3cc[nH]n3)nc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000734/BDB000734.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000734/BDB000734.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000734/BDB000734.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000734/BDB000734.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000734/BDB000734.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM24637 IC50 910 nM Moderate DOI: 10.1021/jm800984v
PMID: 19143567 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM24637 IC50 910 nM Moderate DOI: 10.1016/j.bmc.2014.04.019
PMID: 24811300 		1