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BDBM50383819

E3L054651
Internal ID: BDB054651
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054651/BDB054651.sdf
Basic Properties
Compound ID
E3L054651
Internal ID
BDB054651
Molecular formula
C23H18BrN3O
Molecular weight
432.321000
Exact mass
431.063324
XLogP
5.8625
TPSA
46.9200
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 7320.00000000 nM
1 activity record(s) imported
InChIKey
SGYXNORAFHJWKX-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(Br)cc2)cc1
Aliases
BDBM50383819 (preferred) N-(4-bromophenyl)-3-(4-methylphenyl)-1-phenyl-1H-pyrazole-4-carboxamide (source_name) BDBM50383819 (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:BDBM50383819 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50383819 Open - 10.1016/j.bmcl.2012.04.066 PMID: 22572580
PubChem CID1340986 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(Br)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054651/BDB054651.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054651/BDB054651.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054651/BDB054651.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054651/BDB054651.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054651/BDB054651.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50383819 IC50 7320 nM Low DOI: 10.1016/j.bmcl.2012.04.066
PMID: 22572580 		1