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Pyrazolo[4,3-h]quinazoline-3-carboxamide, 1

E3L001468
Internal ID: BDB001468
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB001468/BDB001468.sdf
Basic Properties
Compound ID
E3L001468
Internal ID
BDB001468
Molecular formula
C17H16N6O
Molecular weight
320.356000
Exact mass
320.138559
XLogP
1.8182
TPSA
98.7200
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 50.00000000 nM
3 activity record(s) imported
InChIKey
UTHWBIPHRYUJSU-UHFFFAOYSA-N
SMILES
Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3)ncc1CC2
Aliases
BDBM31532 (preferred) Pyrazolo[4,3-h]quinazoline-3-carboxamide, 1 (source_name) BDBM31532 (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:BDBM31532 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31532 Open - 10.1021/jm9006559; 10.1021/jm901713n; 10.1016/j.bmcl.2011.05.122 PMID: 19603809; 20397705; 21723120
PubChem CID44236351 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3)ncc1CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001468/BDB001468.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001468/BDB001468.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001468/BDB001468.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001468/BDB001468.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001468/BDB001468.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM31532 IC50 50 nM High DOI: 10.1016/j.bmcl.2011.05.122
PMID: 21723120 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM31532 IC50 50 nM High DOI: 10.1021/jm901713n
PMID: 20397705 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM31532 IC50 50 nM High DOI: 10.1021/jm9006559
PMID: 19603809 		1