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2-(5-Methyl-1H-pyrazol-3-yl)-1H-indole

E3L000745
Internal ID: BDB000745
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000745/BDB000745.sdf
Basic Properties
Compound ID
E3L000745
Internal ID
BDB000745
Molecular formula
C12H11N3
Molecular weight
197.241000
Exact mass
197.095297
XLogP
2.8664
TPSA
44.4700
HBA / HBD
1 / 2
Rotatable bonds
1
Heavy atoms / rings
15 / 3
Activity summary
IC50 unknown 1100.00000000 nM
1 activity record(s) imported
InChIKey
YLKJJERCKRGNPB-UHFFFAOYSA-N
SMILES
Cc1cc(-c2cc3ccccc3[nH]2)n[nH]1
Aliases
BDBM24718 (preferred) 2-(5-Methyl-1H-pyrazol-3-yl)-1H-indole (source_name) BDBM24718 (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:BDBM24718 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM24718 Open - 10.1021/jm800052b PMID: 18630890
PubChem CID135929097 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2cc3ccccc3[nH]2)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000745/BDB000745.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000745/BDB000745.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000745/BDB000745.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000745/BDB000745.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000745/BDB000745.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM24718 IC50 1100 nM Low DOI: 10.1021/jm800052b
PMID: 18630890 		1