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BDBM50194024

E3L048037
Internal ID: BDB048037
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048037/BDB048037.sdf
Basic Properties
Compound ID
E3L048037
Internal ID
BDB048037
Molecular formula
C19H20N4O3S
Molecular weight
384.461000
Exact mass
384.125611
XLogP
3.0584
TPSA
112.7300
HBA / HBD
6 / 4
Rotatable bonds
7
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 260.00000000 nM
1 activity record(s) imported
InChIKey
QDWSVWMOWVHELW-UHFFFAOYSA-N
SMILES
CC(CO)N=C(N)c1c(Nc2ccc(Oc3ccccc3)cc2)s[nH]c1=O
Aliases
BDBM50194024 (preferred) 3-hydroxy-N-1-hydroxypropan-2-yl)-5-4-phenoxyphenylamino)isothiazole-4-carboximidamide (source_name) BDBM50194024 (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:BDBM50194024 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50194024 Open - 10.1016/j.bmcl.2006.08.048 PMID: 16934458
PubChem CID44417767 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(CO)N=C(N)c1c(Nc2ccc(Oc3ccccc3)cc2)s[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048037/BDB048037.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048037/BDB048037.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048037/BDB048037.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048037/BDB048037.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048037/BDB048037.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50194024 IC50 260 nM Moderate DOI: 10.1016/j.bmcl.2006.08.048
PMID: 16934458 		1