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Pyrazolo[4,3-h]quinazoline-3-carboxamide, 23

E3L001476
Internal ID: BDB001476
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB001476/BDB001476.sdf
Basic Properties
Compound ID
E3L001476
Internal ID
BDB001476
Molecular formula
C23H28N8O
Molecular weight
432.532000
Exact mass
432.238608
XLogP
1.8307
TPSA
91.2100
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 175.00000000 nM
1 activity record(s) imported
InChIKey
ZZHLJJZYXUQIBQ-UHFFFAOYSA-N
SMILES
CNC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2
Aliases
BDBM31540 (preferred) Pyrazolo[4,3-h]quinazoline-3-carboxamide, 23 (source_name) BDBM31540 (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:BDBM31540 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31540 Open - 10.1021/jm9006559 PMID: 19603809
PubChem CID44232694 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001476/BDB001476.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001476/BDB001476.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001476/BDB001476.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001476/BDB001476.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001476/BDB001476.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM31540 IC50 175 nM Moderate DOI: 10.1021/jm9006559
PMID: 19603809 		1