< Back to small molecule database

Pyrazolo[4,3-h]quinazoline-3-carboxamide, 19

E3L001472
Internal ID: BDB001472
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB001472/BDB001472.sdf
Basic Properties
Compound ID
E3L001472
Internal ID
BDB001472
Molecular formula
C22H24N6O
Molecular weight
388.475000
Exact mass
388.201159
XLogP
3.3917
TPSA
84.7300
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
29 / 5
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
JBZSHFMYVGCDBI-UHFFFAOYSA-N
SMILES
Cn1nc(C(=O)NC2CCCC2)c2c1-c1nc(Nc3ccccc3)ncc1CC2
Aliases
BDBM31536 (preferred) Pyrazolo[4,3-h]quinazoline-3-carboxamide, 19 (source_name) BDBM31536 (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:BDBM31536 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31536 Open - 10.1021/jm9006559; 10.1021/jm901713n PMID: 19603809; 20397705
PubChem CID44235884 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nc(C(=O)NC2CCCC2)c2c1-c1nc(Nc3ccccc3)ncc1CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001472/BDB001472.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001472/BDB001472.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001472/BDB001472.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001472/BDB001472.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001472/BDB001472.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM31536 IC50 >10000 nM Low DOI: 10.1021/jm9006559
PMID: 19603809 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM31536 IC50 >10000 nM Low DOI: 10.1021/jm901713n
PMID: 20397705 		1