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Pyrazolo[4,3-h]quinazoline-3-carboxamide, 22

E3L001475
Internal ID: BDB001475
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB001475/BDB001475.sdf
Basic Properties
Compound ID
E3L001475
Internal ID
BDB001475
Molecular formula
C22H26N8O
Molecular weight
418.505000
Exact mass
418.222957
XLogP
1.5700
TPSA
105.2000
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 53.00000000 nM
1 activity record(s) imported
InChIKey
CMMFUTDFYILBCW-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)cc2)CC1
Aliases
BDBM31539 (preferred) Pyrazolo[4,3-h]quinazoline-3-carboxamide, 22 (source_name) BDBM31539 (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:BDBM31539 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31539 Open - 10.1021/jm9006559 PMID: 19603809
PubChem CID44235885 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001475/BDB001475.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001475/BDB001475.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001475/BDB001475.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001475/BDB001475.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001475/BDB001475.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM31539 IC50 53 nM High DOI: 10.1021/jm9006559
PMID: 19603809 		1