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N,1,3-triphenyl-1H-pyrazole-4-carboxamide

E3L054644
Internal ID: BDB054644
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054644/BDB054644.sdf
Basic Properties
Compound ID
E3L054644
Internal ID
BDB054644
Molecular formula
C22H17N3O
Molecular weight
339.398000
Exact mass
339.137162
XLogP
4.7916
TPSA
46.9200
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 2340.00000000 nM
1 activity record(s) imported
InChIKey
RBSGMSPPHGRRJO-UHFFFAOYSA-N
SMILES
O=C(Nc1ccccc1)c1cn(-c2ccccc2)nc1-c1ccccc1
Aliases
BDBM50383812 (preferred) N,1,3-triphenyl-1H-pyrazole-4-carboxamide (source_name) BDBM50383812 (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:BDBM50383812 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50383812 Open - 10.1016/j.bmcl.2012.04.066 PMID: 22572580
PubChem CID7732874 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccccc1)c1cn(-c2ccccc2)nc1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054644/BDB054644.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054644/BDB054644.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054644/BDB054644.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054644/BDB054644.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054644/BDB054644.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50383812 IC50 2340 nM Low DOI: 10.1016/j.bmcl.2012.04.066
PMID: 22572580 		1