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BDBM50343943

E3L053263
Internal ID: BDB053263
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053263/BDB053263.sdf
Basic Properties
Compound ID
E3L053263
Internal ID
BDB053263
Molecular formula
C17H24N6S
Molecular weight
344.488000
Exact mass
344.178316
XLogP
3.6480
TPSA
103.4100
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
24 / 2
Activity summary
Ki unknown 28.00000000 nM
1 activity record(s) imported
InChIKey
LLPSKEYVKZRCJJ-UHFFFAOYSA-N
SMILES
Cc1cc(Nc2cc(C)c(C#N)c(SCCCCCCN)n2)[nH]n1
Aliases
BDBM50343943 (preferred) 2-(6-aminohexylthio)-4-methyl-6-(5-methyl-1H-pyrazol-3-ylamino)nicotinonitrile (source_name) BDBM50343943 (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:BDBM50343943 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50343943 Open - 10.1016/j.bmcl.2010.04.119 PMID: 20573509
PubChem CID54586483 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Nc2cc(C)c(C#N)c(SCCCCCCN)n2)[nH]n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053263/BDB053263.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053263/BDB053263.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053263/BDB053263.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053263/BDB053263.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053263/BDB053263.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50343943 Ki 28 nM High DOI: 10.1016/j.bmcl.2010.04.119
PMID: 20573509 		1