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BDBM50293687

E3L051207
Internal ID: BDB051207
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051207/BDB051207.sdf
Basic Properties
Compound ID
E3L051207
Internal ID
BDB051207
Molecular formula
C19H18N6O2S2
Molecular weight
426.527000
Exact mass
426.093266
XLogP
3.9276
TPSA
112.6600
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
Ki unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
XUAORJVHYWCADO-UHFFFAOYSA-N
SMILES
Cc1cc(Nc2nc(Sc3ccc(NS(C)(=O)=O)cc3)nc3ccccc23)[nH]n1
Aliases
BDBM50293687 (preferred) N-(4-(4-(5-methyl-1H-pyrazol-3-ylamino)quinazolin-2-ylthio)phenyl)methanesulfonamide (source_name) BDBM50293687 (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:BDBM50293687 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50293687 Open - 10.1016/j.bmcl.2009.04.136 PMID: 19447622
PubChem CID10159519 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Nc2nc(Sc3ccc(NS(C)(=O)=O)cc3)nc3ccccc23)[nH]n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051207/BDB051207.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051207/BDB051207.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051207/BDB051207.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051207/BDB051207.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051207/BDB051207.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50293687 Ki 2 nM Very high DOI: 10.1016/j.bmcl.2009.04.136
PMID: 19447622 		1