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BDBM50307514

E3L051706
Internal ID: BDB051706
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051706/BDB051706.sdf
Basic Properties
Compound ID
E3L051706
Internal ID
BDB051706
Molecular formula
C17H17N7O
Molecular weight
335.371000
Exact mass
335.149458
XLogP
1.0817
TPSA
111.6100
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 4643.00000000 nM
1 activity record(s) imported
InChIKey
ODEUXLJOADOSHS-UHFFFAOYSA-N
SMILES
Cn1nc(C(N)=O)c2c1-c1nc(NCc3ccccn3)ncc1CC2
Aliases
BDBM50307514 (preferred) 1-Methyl-8-[(pyridin-2-ylmethyl)amino]-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide (source_name) BDBM50307514 (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:BDBM50307514 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50307514 Open - 10.1021/jm901710h PMID: 20141146
PubChem CID45142016 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nc(C(N)=O)c2c1-c1nc(NCc3ccccn3)ncc1CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051706/BDB051706.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051706/BDB051706.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051706/BDB051706.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051706/BDB051706.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051706/BDB051706.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50307514 IC50 4643 nM Low DOI: 10.1021/jm901710h
PMID: 20141146 		1