< Back to small molecule database

6-(2-Amino-6-phenyl-4-pyrimidinyl)-1H-indazol-3-amine

E3L055482
Internal ID: BDB055482
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055482/BDB055482.sdf
Basic Properties
Compound ID
E3L055482
Internal ID
BDB055482
Molecular formula
C17H14N6
Molecular weight
302.341000
Exact mass
302.127994
XLogP
2.8513
TPSA
106.5000
HBA / HBD
5 / 3
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 1585.00000000 nM
1 activity record(s) imported
InChIKey
NQVSRBQAHLEDFP-UHFFFAOYSA-N
SMILES
Nc1nc(-c2ccccc2)cc(-c2ccc3c(N)n[nH]c3c2)n1
Aliases
BDBM50418253 (preferred) 6-(2-Amino-6-phenyl-4-pyrimidinyl)-1H-indazol-3-amine (source_name) BDBM50418253 (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:BDBM50418253 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50418253 Open - 10.1021/jm101527u PMID: 21341675
PubChem CID46214481 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc(-c2ccccc2)cc(-c2ccc3c(N)n[nH]c3c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055482/BDB055482.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055482/BDB055482.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055482/BDB055482.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055482/BDB055482.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055482/BDB055482.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50418253 IC50 1585 nM Low DOI: 10.1021/jm101527u
PMID: 21341675 		1