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4-(1H-pyrazol-3-ylamino)-2-p-tolylphthalazin-1(2H)-one

E3L053000
Internal ID: BDB053000
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053000/BDB053000.sdf
Basic Properties
Compound ID
E3L053000
Internal ID
BDB053000
Molecular formula
C18H15N5O
Molecular weight
317.352000
Exact mass
317.127660
XLogP
3.1608
TPSA
75.6000
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 1000.00000000 nM
1 activity record(s) imported
InChIKey
CYIVQMRMONWPKP-UHFFFAOYSA-N
SMILES
Cc1ccc(-n2nc(Nc3ccn[nH]3)c3ccccc3c2=O)cc1
Aliases
BDBM50335341 (preferred) 4-(1H-pyrazol-3-ylamino)-2-p-tolylphthalazin-1(2H)-one (source_name) BDBM50335341 (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:BDBM50335341 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50335341 Open - 10.1021/jm101346r PMID: 21128645
PubChem CID11500669 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-n2nc(Nc3ccn[nH]3)c3ccccc3c2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053000/BDB053000.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053000/BDB053000.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053000/BDB053000.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053000/BDB053000.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053000/BDB053000.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50335341 IC50 1000 nM Moderate DOI: 10.1021/jm101346r
PMID: 21128645 		1