< Back to small molecule database

BDBM50307534

E3L051726
Internal ID: BDB051726
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051726/BDB051726.sdf
Basic Properties
Compound ID
E3L051726
Internal ID
BDB051726
Molecular formula
C18H25N7O
Molecular weight
355.446000
Exact mass
355.212058
XLogP
0.8414
TPSA
87.9700
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
JTBKKRJVWPHUOO-UHFFFAOYSA-N
SMILES
CNC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C)CC3)nc1-2
Aliases
BDBM50307534 (preferred) N,1-dimethyl-8-[(1-methylpiperidin-4-yl)amino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (source_name) BDBM50307534 (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:BDBM50307534 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50307534 Open - 10.1021/jm901710h PMID: 20141146
PubChem CID45139799 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C)CC3)nc1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051726/BDB051726.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051726/BDB051726.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051726/BDB051726.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051726/BDB051726.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051726/BDB051726.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50307534 IC50 >10000 nM Low DOI: 10.1021/jm901710h
PMID: 20141146 		1