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BDBM50335325

E3L052984
Internal ID: BDB052984
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052984/BDB052984.sdf
Basic Properties
Compound ID
E3L052984
Internal ID
BDB052984
Molecular formula
C16H19N5O
Molecular weight
297.362000
Exact mass
297.158960
XLogP
2.8276
TPSA
75.6000
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 115.00000000 nM
1 activity record(s) imported
InChIKey
SNLGNBKBVNOLQN-UHFFFAOYSA-N
SMILES
Cc1cc(Nc2nn(CC(C)C)c(=O)c3ccccc23)[nH]n1
Aliases
BDBM50335325 (preferred) 2-Isobutyl-4-(5-methyl-1h-pyrazol-3-ylamino)-2h-phthalazin-1-one (source_name) BDBM50335325 (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:BDBM50335325 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50335325 Open - 10.1021/jm101346r PMID: 21128645
PubChem CID11709165 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Nc2nn(CC(C)C)c(=O)c3ccccc23)[nH]n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052984/BDB052984.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052984/BDB052984.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052984/BDB052984.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052984/BDB052984.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052984/BDB052984.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50335325 IC50 115 nM Moderate DOI: 10.1021/jm101346r
PMID: 21128645 		1