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BDBM50335337

E3L052996
Internal ID: BDB052996
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052996/BDB052996.sdf
Basic Properties
Compound ID
E3L052996
Internal ID
BDB052996
Molecular formula
C21H19N5O3
Molecular weight
389.415000
Exact mass
389.148789
XLogP
3.0631
TPSA
101.9000
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 67.00000000 nM
1 activity record(s) imported
InChIKey
NCMYFWCPWPQBIF-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)Cn2nc(Nc3cc(C)n[nH]3)c3ccccc3c2=O)cc1
Aliases
BDBM50335337 (preferred) 2-[2-(4-Methoxyphenyl)-2-oxoethyl]-4-(5-methyl-1H-pyrazol-3-ylamino)-2H-phthalazin-1-one (source_name) BDBM50335337 (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:BDBM50335337 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50335337 Open - 10.1021/jm101346r PMID: 21128645
PubChem CID11501979 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)Cn2nc(Nc3cc(C)n[nH]3)c3ccccc3c2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052996/BDB052996.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052996/BDB052996.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052996/BDB052996.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052996/BDB052996.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052996/BDB052996.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50335337 IC50 67 nM High DOI: 10.1021/jm101346r
PMID: 21128645 		1