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BDBM50383832

E3L054664
Internal ID: BDB054664
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054664/BDB054664.sdf
Basic Properties
Compound ID
E3L054664
Internal ID
BDB054664
Molecular formula
C22H15ClN4O3
Molecular weight
418.840000
Exact mass
418.083268
XLogP
5.3532
TPSA
90.0600
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 3040.00000000 nM
1 activity record(s) imported
InChIKey
VBGIKDNIBYBJCE-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(Cl)cc1)c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1
Aliases
BDBM50383832 (preferred) N-(4-chlorophenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide (source_name) BDBM50383832 (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:BDBM50383832 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50383832 Open - 10.1016/j.bmcl.2012.04.066 PMID: 22572580
PubChem CID70685852 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(Cl)cc1)c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054664/BDB054664.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054664/BDB054664.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054664/BDB054664.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054664/BDB054664.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054664/BDB054664.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50383832 IC50 3040 nM Low DOI: 10.1016/j.bmcl.2012.04.066
PMID: 22572580 		1