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BDBM50455353

E3L056926
Internal ID: BDB056926
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056926/BDB056926.sdf
Basic Properties
Compound ID
E3L056926
Internal ID
BDB056926
Molecular formula
C25H27N11
Molecular weight
481.568000
Exact mass
481.245090
XLogP
2.0277
TPSA
114.5000
HBA / HBD
9 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 1800.00000000 nM
1 activity record(s) imported
InChIKey
USPKFTCYXHJXCN-UHFFFAOYSA-N
SMILES
CNc1ncc2c(-c3ccc(N4CCNCC4)nc3)nn(Cc3cn(Cc4ccccc4)nn3)c2n1
Aliases
BDBM50455353 (preferred) 1-[(1-benzyltriazol-4-yl)methyl]-N-methyl-3-(6-piperazin-1-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-6-amine (source_name) BDBM50455353 (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:BDBM50455353 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50455353 Open - 10.1021/acs.jmedchem.7b01605 PMID: 29466002
PubChem CID145966620 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1ncc2c(-c3ccc(N4CCNCC4)nc3)nn(Cc3cn(Cc4ccccc4)nn3)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056926/BDB056926.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056926/BDB056926.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056926/BDB056926.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056926/BDB056926.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056926/BDB056926.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50455353 IC50 1800 nM Low DOI: 10.1021/acs.jmedchem.7b01605
PMID: 29466002 		1