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BDBM50249210

E3L049849
Internal ID: BDB049849
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB049849/BDB049849.sdf
Basic Properties
Compound ID
E3L049849
Internal ID
BDB049849
Molecular formula
C14H12F3N5O
Molecular weight
323.278000
Exact mass
323.099395
XLogP
2.7339
TPSA
75.6000
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 66.00000000 nM
1 activity record(s) imported
InChIKey
ZKNCQUCCUXIJKY-UHFFFAOYSA-N
SMILES
Cc1cc(Nc2nn(CC(F)(F)F)c(=O)c3ccccc23)[nH]n1
Aliases
BDBM50249210 (preferred) 4-(5-methyl-1H-pyrazol-3-ylamino)-2-(2,2,2-trifluoroethyl)phthalazin-1(2H)-one (source_name) BDBM50249210 (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:BDBM50249210 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50249210 Open - 10.1021/jm101346r PMID: 21128645
PubChem CID11551547 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Nc2nn(CC(F)(F)F)c(=O)c3ccccc23)[nH]n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049849/BDB049849.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049849/BDB049849.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049849/BDB049849.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049849/BDB049849.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049849/BDB049849.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50249210 IC50 66 nM High DOI: 10.1021/jm101346r
PMID: 21128645 		1