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Pyrazolo[4,3-h]quinazoline-3-carboxamide, 31

E3L001484
Internal ID: BDB001484
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB001484/BDB001484.sdf
Basic Properties
Compound ID
E3L001484
Internal ID
BDB001484
Molecular formula
C24H29N7O2
Molecular weight
447.543000
Exact mass
447.238273
XLogP
2.6506
TPSA
97.2000
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 625.00000000 nM
1 activity record(s) imported
InChIKey
NJEGTXWDENZTOP-UHFFFAOYSA-N
SMILES
CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3cccc(N4CCOCC4)c3)nc1-2
Aliases
BDBM31548 (preferred) Pyrazolo[4,3-h]quinazoline-3-carboxamide, 31 (source_name) BDBM31548 (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:BDBM31548 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31548 Open - 10.1021/jm9006559 PMID: 19603809
PubChem CID44236108 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3cccc(N4CCOCC4)c3)nc1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001484/BDB001484.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001484/BDB001484.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001484/BDB001484.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001484/BDB001484.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001484/BDB001484.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM31548 IC50 625 nM Moderate DOI: 10.1021/jm9006559
PMID: 19603809 		1