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BDBM50333659

E3L052932
Internal ID: BDB052932
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052932/BDB052932.sdf
Basic Properties
Compound ID
E3L052932
Internal ID
BDB052932
Molecular formula
C29H26N4O3
Molecular weight
478.552000
Exact mass
478.200491
XLogP
6.1782
TPSA
89.1300
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
SNKDRTJXUQLEEB-UHFFFAOYSA-N
SMILES
COc1ccc(-c2cc(C(=O)Nc3ccc(C)cc3C)c3c(-c4ccccc4)n[nH]c3n2)cc1OC
Aliases
BDBM50333659 (preferred) 6-(3,4-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide (source_name) BDBM50333659 (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:BDBM50333659 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50333659 Open - 10.1016/j.bmc.2010.11.064 PMID: 21194953
PubChem CID22426194 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2cc(C(=O)Nc3ccc(C)cc3C)c3c(-c4ccccc4)n[nH]c3n2)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052932/BDB052932.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052932/BDB052932.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052932/BDB052932.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052932/BDB052932.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052932/BDB052932.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50333659 IC50 >100000 nM Low DOI: 10.1016/j.bmc.2010.11.064
PMID: 21194953 		1