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BDBM50461789

E3L057105
Internal ID: BDB057105
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057105/BDB057105.sdf
Basic Properties
Compound ID
E3L057105
Internal ID
BDB057105
Molecular formula
C26H28N6O2
Molecular weight
456.550000
Exact mass
456.227374
XLogP
3.9844
TPSA
93.8400
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 145.00000000 nM
1 activity record(s) imported
InChIKey
XCNVQVQBCBXNAC-UHFFFAOYSA-N
SMILES
Cn1cc(Nc2nn(Cc3ccc(C(=O)NC4CCCCC4)cc3)c(=O)c3ccccc23)cn1
Aliases
BDBM50461789 (preferred) N-cyclohexyl-4-[[4-[(1-methylpyrazol-4-yl)amino]-1-oxophthalazin-2-yl]methyl]benzamide (source_name) BDBM50461789 (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:BDBM50461789 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50461789 Open - 10.1016/j.bmc.2018.04.048 PMID: 29705376
PubChem CID145967944 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(Nc2nn(Cc3ccc(C(=O)NC4CCCCC4)cc3)c(=O)c3ccccc23)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057105/BDB057105.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057105/BDB057105.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057105/BDB057105.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057105/BDB057105.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057105/BDB057105.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50461789 IC50 145 nM Moderate DOI: 10.1016/j.bmc.2018.04.048
PMID: 29705376 		1