< Back to small molecule database

BDBM50479526

E3L057601
Internal ID: BDB057601
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057601/BDB057601.sdf
Basic Properties
Compound ID
E3L057601
Internal ID
BDB057601
Molecular formula
C21H22N6O3
Molecular weight
406.446000
Exact mass
406.175339
XLogP
3.3834
TPSA
120.5000
HBA / HBD
6 / 4
Rotatable bonds
7
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 33.00000000 nM
1 activity record(s) imported
InChIKey
NIZPETVEBKMXKW-WSDLNYQXSA-N
SMILES
COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)Nc2cccc(NC(C)=O)c2)cc1
Aliases
BDBM50479526 (preferred) N-[3-(acetylamino)phenyl]-5-{(2E)-2-[(4-methoxyphenyl)methylidene]hydrazino}-3-methyl-1H-pyrazole-4-carboxamide (source_name) BDBM50479526 (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:BDBM50479526 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50479526 Open - 10.1021/jm801270e PMID: 19140666
PubChem CID25223978 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)Nc2cccc(NC(C)=O)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057601/BDB057601.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057601/BDB057601.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057601/BDB057601.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057601/BDB057601.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057601/BDB057601.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50479526 IC50 33 nM High DOI: 10.1021/jm801270e
PMID: 19140666 		1