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Pyrazolo[4,3-h]quinazoline-3-carboxamide, 25

E3L001478
Internal ID: BDB001478
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB001478/BDB001478.sdf
Basic Properties
Compound ID
E3L001478
Internal ID
BDB001478
Molecular formula
C21H23N7O2
Molecular weight
405.462000
Exact mass
405.191323
XLogP
1.6548
TPSA
111.1900
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 51.00000000 nM
1 activity record(s) imported
InChIKey
BLILWBDSCDHCKK-UHFFFAOYSA-N
SMILES
Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccc(N4CCOCC4)cc3)ncc1CC2
Aliases
BDBM31542 (preferred) Pyrazolo[4,3-h]quinazoline-3-carboxamide, 25 (source_name) BDBM31542 (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:BDBM31542 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31542 Open - 10.1021/jm9006559 PMID: 19603809
PubChem CID44232695 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccc(N4CCOCC4)cc3)ncc1CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001478/BDB001478.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001478/BDB001478.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001478/BDB001478.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001478/BDB001478.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001478/BDB001478.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM31542 IC50 51 nM High DOI: 10.1021/jm9006559
PMID: 19603809 		1