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BDBM50127174

E3L046208
Internal ID: BDB046208
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB046208/BDB046208.sdf
Basic Properties
Compound ID
E3L046208
Internal ID
BDB046208
Molecular formula
C23H21N5O3
Molecular weight
415.453000
Exact mass
415.164440
XLogP
1.4894
TPSA
88.4000
HBA / HBD
6 / 0
Rotatable bonds
3
Heavy atoms / rings
31 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
XHMWOYOVGULXFN-UHFFFAOYSA-N
SMILES
CN1CCN(C(=O)c2cccc(Cn3nnc4c3C(=O)c3ccccc3C4=O)c2)CC1
Aliases
BDBM50127174 (preferred) 3-[[3-(4-Methylpiperazine-1-carbonyl)phenyl]methyl]benzo[f]benzotriazole-4,9-dione (source_name) BDBM50127174 (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:BDBM50127174 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50127174 Open - 10.1021/acs.jmedchem.5b00921 PMID: 26348881
PubChem CID122193596 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(C(=O)c2cccc(Cn3nnc4c3C(=O)c3ccccc3C4=O)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046208/BDB046208.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046208/BDB046208.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046208/BDB046208.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046208/BDB046208.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046208/BDB046208.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50127174 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.5b00921
PMID: 26348881 		1