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BDBM50479514

E3L057589
Internal ID: BDB057589
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057589/BDB057589.sdf
Basic Properties
Compound ID
E3L057589
Internal ID
BDB057589
Molecular formula
C16H17N5O2
Molecular weight
311.345000
Exact mass
311.138225
XLogP
2.8221
TPSA
95.1600
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 11505.00000000 nM
1 activity record(s) imported
InChIKey
LQDMOOMLIOLHIB-GIJQJNRQSA-N
SMILES
CCOC(=O)c1c(C)n[nH]c1N/N=C/c1ccc2[nH]ccc2c1
Aliases
BDBM50479514 (preferred) ethyl 3-[(2E)-2-(1H-indol-5-ylmethylidene)hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate (source_name) BDBM50479514 (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:BDBM50479514 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50479514 Open - 10.1021/jm801270e PMID: 19140666
PubChem CID25224078 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/c1ccc2[nH]ccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057589/BDB057589.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057589/BDB057589.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057589/BDB057589.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057589/BDB057589.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057589/BDB057589.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50479514 IC50 11505 nM Low DOI: 10.1021/jm801270e
PMID: 19140666 		1