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BDBM50293691

E3L051211
Internal ID: BDB051211
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051211/BDB051211.sdf
Basic Properties
Compound ID
E3L051211
Internal ID
BDB051211
Molecular formula
C16H16N6OS
Molecular weight
340.412000
Exact mass
340.110630
XLogP
3.3613
TPSA
95.5900
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
Ki unknown 86.00000000 nM
1 activity record(s) imported
InChIKey
BGNRYQCGVJJPRI-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccc(Sc2nccc(Nc3cc(C)n[nH]3)n2)cc1
Aliases
BDBM50293691 (preferred) N-(4-(4-(5-methyl-1H-pyrazol-3-ylamino)pyrimidin-2-ylthio)phenyl)acetamide (source_name) BDBM50293691 (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:BDBM50293691 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50293691 Open - 10.1016/j.bmcl.2009.04.136 PMID: 19447622
PubChem CID9924047 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccc(Sc2nccc(Nc3cc(C)n[nH]3)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051211/BDB051211.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051211/BDB051211.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051211/BDB051211.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051211/BDB051211.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051211/BDB051211.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50293691 Ki 86 nM High DOI: 10.1016/j.bmcl.2009.04.136
PMID: 19447622 		1