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Sns-314

E3L000908
Internal ID: BDB000908
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000908/BDB000908.sdf
Basic Properties
Compound ID
E3L000908
Internal ID
BDB000908
Molecular formula
C18H15ClN6OS2
Molecular weight
430.946000
Exact mass
430.043729
XLogP
5.0998
TPSA
91.8300
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 9.00000000 nM
2 activity record(s) imported
InChIKey
FAYAUAZLLLJJGH-UHFFFAOYSA-N
SMILES
O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
Aliases
BDBM26326 (preferred) Sns-314 (source_name) BDBM26326 (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:BDBM26326 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM26326 Open - 10.1016/j.bmcl.2009.07.016; 10.7270/Q2FF3XF8 PMID: 19646866; 35167283
PubChem CID24995524 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000908/BDB000908.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000908/BDB000908.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000908/BDB000908.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000908/BDB000908.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000908/BDB000908.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM26326 IC50 9 nM Very high DOI: 10.7270/Q2FF3XF8
PMID: 35167283 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM26326 IC50 9 nM Very high DOI: 10.1016/j.bmcl.2009.07.016
PMID: 19646866 		1