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BDBM50383818

E3L054650
Internal ID: BDB054650
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054650/BDB054650.sdf
Basic Properties
Compound ID
E3L054650
Internal ID
BDB054650
Molecular formula
C23H18ClN3O
Molecular weight
387.870000
Exact mass
387.113840
XLogP
5.7534
TPSA
46.9200
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 4790.00000000 nM
1 activity record(s) imported
InChIKey
IASJJJIHDRASHB-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(Cl)cc2)cc1
Aliases
BDBM50383818 (preferred) N-(4-chlorophenyl)-3-(4-methylphenyl)-1-phenyl-1H-pyrazole-4-carboxamide (source_name) BDBM50383818 (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:BDBM50383818 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50383818 Open - 10.1016/j.bmcl.2012.04.066 PMID: 22572580
PubChem CID1342673 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(Cl)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054650/BDB054650.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054650/BDB054650.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054650/BDB054650.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054650/BDB054650.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054650/BDB054650.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50383818 IC50 4790 nM Low DOI: 10.1016/j.bmcl.2012.04.066
PMID: 22572580 		1