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BDBM50418235

E3L055464
Internal ID: BDB055464
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055464/BDB055464.sdf
Basic Properties
Compound ID
E3L055464
Internal ID
BDB055464
Molecular formula
C15H17N7
Molecular weight
295.350000
Exact mass
295.154544
XLogP
1.7845
TPSA
109.7400
HBA / HBD
6 / 3
Rotatable bonds
2
Heavy atoms / rings
22 / 4
Activity summary
IC50 < 10000.00000000 nM
1 activity record(s) imported
InChIKey
YVNIOYKTDJGJGM-UHFFFAOYSA-N
SMILES
Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCCC2)n1
Aliases
BDBM50418235 (preferred) 6-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-indazol-3-amine (source_name) BDBM50418235 (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:BDBM50418235 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50418235 Open - 10.1021/jm101527u PMID: 21341675
PubChem CID51356856 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCCC2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055464/BDB055464.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055464/BDB055464.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055464/BDB055464.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055464/BDB055464.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055464/BDB055464.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50418235 IC50 <10000 nM Uncertain DOI: 10.1021/jm101527u
PMID: 21341675 		1