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BDBM50479534

E3L057609
Internal ID: BDB057609
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057609/BDB057609.sdf
Basic Properties
Compound ID
E3L057609
Internal ID
BDB057609
Molecular formula
C15H18N4O3
Molecular weight
302.334000
Exact mass
302.137890
XLogP
2.3494
TPSA
88.6000
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
22 / 2
Activity summary
IC50 unknown 15140.00000000 nM
1 activity record(s) imported
InChIKey
RAGRMJMTNYFOEM-CXUHLZMHSA-N
SMILES
CCOC(=O)c1c(C)n[nH]c1N/N=C/c1ccc(OC)cc1
Aliases
BDBM50479534 (preferred) ethyl 3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate (source_name) BDBM50479534 (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:BDBM50479534 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50479534 Open - 10.1021/jm801270e PMID: 19140666
PubChem CID9566394 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1c(C)n[nH]c1N/N=C/c1ccc(OC)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057609/BDB057609.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057609/BDB057609.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057609/BDB057609.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057609/BDB057609.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057609/BDB057609.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50479534 IC50 15140 nM Low DOI: 10.1021/jm801270e
PMID: 19140666 		1