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Pyrazolo[4,3-h]quinazoline-3-carboxamide, 20

E3L001473
Internal ID: BDB001473
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB001473/BDB001473.sdf
Basic Properties
Compound ID
E3L001473
Internal ID
BDB001473
Molecular formula
C23H20N6O
Molecular weight
396.454000
Exact mass
396.169859
XLogP
3.9716
TPSA
84.7300
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 > 10000.00000000 nM
3 activity record(s) imported
InChIKey
VRZQAXBLQMWLAF-UHFFFAOYSA-N
SMILES
Cn1nc(C(=O)Nc2ccccc2)c2c1-c1nc(Nc3ccccc3)ncc1CC2
Aliases
BDBM31537 (preferred) Pyrazolo[4,3-h]quinazoline-3-carboxamide, 20 (source_name) BDBM31537 (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:BDBM31537 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31537 Open - 10.1021/jm9006559; 10.1021/jm901713n; 10.1016/j.bmcl.2011.05.122 PMID: 19603809; 20397705; 21723120
PubChem CID11486283 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nc(C(=O)Nc2ccccc2)c2c1-c1nc(Nc3ccccc3)ncc1CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001473/BDB001473.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001473/BDB001473.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001473/BDB001473.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001473/BDB001473.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001473/BDB001473.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM31537 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2011.05.122
PMID: 21723120 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM31537 IC50 >10000 nM Low DOI: 10.1021/jm9006559
PMID: 19603809 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM31537 IC50 >10000 nM Low DOI: 10.1021/jm901713n
PMID: 20397705 		1