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BDBM50335326

E3L052985
Internal ID: BDB052985
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052985/BDB052985.sdf
Basic Properties
Compound ID
E3L052985
Internal ID
BDB052985
Molecular formula
C20H18N6O2
Molecular weight
374.404000
Exact mass
374.149124
XLogP
2.8699
TPSA
104.7000
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
MOWOODVZLKWUAO-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccc(Cn2nc(Nc3ccn[nH]3)c3ccccc3c2=O)cc1
Aliases
BDBM50335326 (preferred) N-(4-((4-(1H-pyrazol-3-ylamino)-1-oxophthalazin-2(1H)-yl)methyl)phenyl)acetamide (source_name) BDBM50335326 (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:BDBM50335326 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50335326 Open - 10.1021/jm101346r PMID: 21128645
PubChem CID11689306 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccc(Cn2nc(Nc3ccn[nH]3)c3ccccc3c2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052985/BDB052985.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052985/BDB052985.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052985/BDB052985.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052985/BDB052985.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052985/BDB052985.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50335326 IC50 550 nM Moderate DOI: 10.1021/jm101346r
PMID: 21128645 		1