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3-(6-methoxy-1H-indol-2-yl)-1H-pyrazolo[4,3-b]pyridine

E3L052917
Internal ID: BDB052917
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052917/BDB052917.sdf
Basic Properties
Compound ID
E3L052917
Internal ID
BDB052917
Molecular formula
C15H12N4O
Molecular weight
264.288000
Exact mass
264.101111
XLogP
3.1148
TPSA
66.5900
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
20 / 4
Activity summary
IC50 unknown 190.00000000 nM
1 activity record(s) imported
InChIKey
PRASIGARSOSUQT-UHFFFAOYSA-N
SMILES
COc1ccc2cc(-c3n[nH]c4cccnc34)[nH]c2c1
Aliases
BDBM50331277 (preferred) 3-(6-methoxy-1H-indol-2-yl)-1H-pyrazolo[4,3-b]pyridine (source_name) BDBM50331277 (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:BDBM50331277 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50331277 Open - 10.1016/j.bmcl.2010.09.119 PMID: 20965724
PubChem CID136183413 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2cc(-c3n[nH]c4cccnc34)[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052917/BDB052917.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052917/BDB052917.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052917/BDB052917.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052917/BDB052917.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052917/BDB052917.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50331277 IC50 190 nM Moderate DOI: 10.1016/j.bmcl.2010.09.119
PMID: 20965724 		1