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2-ethoxy-N-[4-(2-pyrimidinylsulfamoyl)phenyl]acetamide

E3L002520
Internal ID: BDB002520
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002520/BDB002520.sdf
Basic Properties
Compound ID
E3L002520
Internal ID
BDB002520
Molecular formula
C14H16N4O4S
Molecular weight
336.373000
Exact mass
336.089226
XLogP
1.2524
TPSA
110.2800
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
23 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
LDYNYSLUFIZKOC-UHFFFAOYSA-N
SMILES
CCOCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
Aliases
BDBM45389 (preferred) 2-ethoxy-N-[4-(2-pyrimidinylsulfamoyl)phenyl]acetamide (source_name) BDBM45389 (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:BDBM45389 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45389 Open - 10.7270/Q21G0JQS
PubChem CID2163156 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002520/BDB002520.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002520/BDB002520.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002520/BDB002520.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002520/BDB002520.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002520/BDB002520.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45389 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1