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3-(1H-indazol-3-yl)aniline

E3L048462
Internal ID: BDB048462
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048462/BDB048462.sdf
Basic Properties
Compound ID
E3L048462
Internal ID
BDB048462
Molecular formula
C13H11N3
Molecular weight
209.252000
Exact mass
209.095297
XLogP
2.8121
TPSA
54.7000
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
16 / 3
Activity summary
IC50 unknown 13560.00000000 nM
1 activity record(s) imported
InChIKey
WUXVDMCUIORDRH-UHFFFAOYSA-N
SMILES
Nc1cccc(-c2n[nH]c3ccccc23)c1
Aliases
BDBM50206394 (preferred) 3-(1H-indazol-3-yl)aniline (source_name) BDBM50206394 (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:BDBM50206394 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50206394 Open - 10.1016/j.ejmech.2016.08.026 PMID: 27573544
PubChem CID68239376 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cccc(-c2n[nH]c3ccccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048462/BDB048462.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048462/BDB048462.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048462/BDB048462.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048462/BDB048462.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048462/BDB048462.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50206394 IC50 13560 nM Low DOI: 10.1016/j.ejmech.2016.08.026
PMID: 27573544 		1