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Pyrazolo[4,3-h]quinazoline-3-carboxamide, 26

E3L001479
Internal ID: BDB001479
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB001479/BDB001479.sdf
Basic Properties
Compound ID
E3L001479
Internal ID
BDB001479
Molecular formula
C19H20N6O
Molecular weight
348.410000
Exact mass
348.169859
XLogP
2.5533
TPSA
98.7200
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
ZLUXKRIOOANRPI-UHFFFAOYSA-N
SMILES
Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3)ncc1CC2(C)C
Aliases
BDBM31543 (preferred) Pyrazolo[4,3-h]quinazoline-3-carboxamide, 26 (source_name) BDBM31543 (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:BDBM31543 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31543 Open - 10.1021/jm9006559 PMID: 19603809
PubChem CID44235887 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3)ncc1CC2(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001479/BDB001479.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001479/BDB001479.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001479/BDB001479.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001479/BDB001479.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001479/BDB001479.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM31543 IC50 >10000 nM Low DOI: 10.1021/jm9006559
PMID: 19603809 		1