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2-[[2-(3,4-Dimethylanilino)-2-oxoethyl]thio]acetamide

E3L002518
Internal ID: BDB002518
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002518/BDB002518.sdf
Basic Properties
Compound ID
E3L002518
Internal ID
BDB002518
Molecular formula
C12H16N2O2S
Molecular weight
252.339000
Exact mass
252.093249
XLogP
1.4604
TPSA
72.1900
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
17 / 1
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
AKHAZTNCFSWKCN-UHFFFAOYSA-N
SMILES
Cc1ccc(NC(=O)CSCC(N)=O)cc1C
Aliases
BDBM45387 (preferred) 2-[[2-(3,4-Dimethylanilino)-2-oxoethyl]thio]acetamide (source_name) BDBM45387 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00748 F12
Coagulation factor XII		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM45387 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45387 Open - 10.7270/Q21G0JQS
PubChem CID1249855 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(NC(=O)CSCC(N)=O)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002518/BDB002518.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002518/BDB002518.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002518/BDB002518.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002518/BDB002518.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002518/BDB002518.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45387 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1