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BDBM50455347

E3L056920
Internal ID: BDB056920
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056920/BDB056920.sdf
Basic Properties
Compound ID
E3L056920
Internal ID
BDB056920
Molecular formula
C27H31N11
Molecular weight
509.622000
Exact mass
509.276390
XLogP
2.7600
TPSA
105.7100
HBA / HBD
9 / 1
Rotatable bonds
8
Heavy atoms / rings
38 / 6
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
PAZDHXLZWBCXCX-UHFFFAOYSA-N
SMILES
CCN1CCN(c2ccc(-c3nn(Cc4cn(Cc5ccccc5)nn4)c4nc(NC)ncc34)cn2)CC1
Aliases
BDBM50455347 (preferred) 1-[(1-benzyltriazol-4-yl)methyl]-3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-N-methylpyrazolo[3,4-d]pyrimidin-6-amine (source_name) BDBM50455347 (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:BDBM50455347 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50455347 Open - 10.1021/acs.jmedchem.7b01605 PMID: 29466002
PubChem CID145974023 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(c2ccc(-c3nn(Cc4cn(Cc5ccccc5)nn4)c4nc(NC)ncc34)cn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056920/BDB056920.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056920/BDB056920.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056920/BDB056920.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056920/BDB056920.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056920/BDB056920.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50455347 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.7b01605
PMID: 29466002 		1