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Pyrazolo[4,3-h]quinazoline-3-carboxamide, 21

E3L001474
Internal ID: BDB001474
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB001474/BDB001474.sdf
Basic Properties
Compound ID
E3L001474
Internal ID
BDB001474
Molecular formula
C24H22N6O
Molecular weight
410.481000
Exact mass
410.185509
XLogP
3.6493
TPSA
84.7300
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 374.00000000 nM
2 activity record(s) imported
InChIKey
KPUBBCGAMBGWSV-UHFFFAOYSA-N
SMILES
Cn1nc(C(=O)NCc2ccccc2)c2c1-c1nc(Nc3ccccc3)ncc1CC2
Aliases
BDBM31538 (preferred) Pyrazolo[4,3-h]quinazoline-3-carboxamide, 21 (source_name) BDBM31538 (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:BDBM31538 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31538 Open - 10.1021/jm9006559; 10.1016/j.bmcl.2011.05.122 PMID: 19603809; 21723120
PubChem CID44232693 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nc(C(=O)NCc2ccccc2)c2c1-c1nc(Nc3ccccc3)ncc1CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001474/BDB001474.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001474/BDB001474.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001474/BDB001474.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001474/BDB001474.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001474/BDB001474.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM31538 IC50 374 nM Moderate DOI: 10.1021/jm9006559
PMID: 19603809 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM31538 IC50 374 nM Moderate DOI: 10.1016/j.bmcl.2011.05.122
PMID: 21723120 		1