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BDBM50335317

E3L052976
Internal ID: BDB052976
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052976/BDB052976.sdf
Basic Properties
Compound ID
E3L052976
Internal ID
BDB052976
Molecular formula
C21H20N6O2
Molecular weight
388.431000
Exact mass
388.164774
XLogP
3.1783
TPSA
104.7000
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 93.00000000 nM
1 activity record(s) imported
InChIKey
JRBMAZMBQUFLGS-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccc(Cn2nc(Nc3cc(C)n[nH]3)c3ccccc3c2=O)cc1
Aliases
BDBM50335317 (preferred) N-{4-[1-Oxo-4-(1H-pyrazol-3-ylamino)-1H-phthalazin-2-ylmethyl]phenyl}acetamide (source_name) BDBM50335317 (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:BDBM50335317 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50335317 Open - 10.1021/jm101346r PMID: 21128645
PubChem CID11545541 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccc(Cn2nc(Nc3cc(C)n[nH]3)c3ccccc3c2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052976/BDB052976.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052976/BDB052976.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052976/BDB052976.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052976/BDB052976.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052976/BDB052976.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50335317 IC50 93 nM High DOI: 10.1021/jm101346r
PMID: 21128645 		1