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4,6-dimethoxy-3-methyl-1H-pyrazolo[3,4-b]quinoline

E3L051697
Internal ID: BDB051697
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051697/BDB051697.sdf
Basic Properties
Compound ID
E3L051697
Internal ID
BDB051697
Molecular formula
C13H13N3O2
Molecular weight
243.266000
Exact mass
243.100777
XLogP
2.4367
TPSA
60.0300
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 3500.00000000 nM
1 activity record(s) imported
InChIKey
AWSLSQGTMWLKRH-UHFFFAOYSA-N
SMILES
COc1ccc2nc3[nH]nc(C)c3c(OC)c2c1
Aliases
BDBM50306888 (preferred) 4,6-dimethoxy-3-methyl-1H-pyrazolo[3,4-b]quinoline (source_name) BDBM50306888 (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:BDBM50306888 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50306888 Open - 10.1016/j.bmcl.2010.01.007 PMID: 20097066
PubChem CID46232590 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2nc3[nH]nc(C)c3c(OC)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051697/BDB051697.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051697/BDB051697.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051697/BDB051697.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051697/BDB051697.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051697/BDB051697.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50306888 IC50 3500 nM Low DOI: 10.1016/j.bmcl.2010.01.007
PMID: 20097066 		1