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4-(1H-Indazol-3-ylamino)-2-phenyl-2H-phthalazin-1-one

E3L052975
Internal ID: BDB052975
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052975/BDB052975.sdf
Basic Properties
Compound ID
E3L052975
Internal ID
BDB052975
Molecular formula
C21H15N5O
Molecular weight
353.385000
Exact mass
353.127660
XLogP
4.0056
TPSA
75.6000
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 14000.00000000 nM
1 activity record(s) imported
InChIKey
SGLUSJNGNVRYHM-UHFFFAOYSA-N
SMILES
O=c1c2ccccc2c(Nc2n[nH]c3ccccc23)nn1-c1ccccc1
Aliases
BDBM50335316 (preferred) 4-(1H-Indazol-3-ylamino)-2-phenyl-2H-phthalazin-1-one (source_name) BDBM50335316 (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:BDBM50335316 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50335316 Open - 10.1021/jm101346r PMID: 21128645
PubChem CID50993809 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1c2ccccc2c(Nc2n[nH]c3ccccc23)nn1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052975/BDB052975.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052975/BDB052975.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052975/BDB052975.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052975/BDB052975.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052975/BDB052975.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50335316 IC50 14000 nM Low DOI: 10.1021/jm101346r
PMID: 21128645 		1