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BDBM45530

E3L002660
Internal ID: BDB002660
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002660/BDB002660.sdf
Basic Properties
Compound ID
E3L002660
Internal ID
BDB002660
Molecular formula
C14H13N3O5S2
Molecular weight
367.408000
Exact mass
367.029663
XLogP
1.2312
TPSA
117.5100
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
24 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
JBEDJYDIYZFRRT-UHFFFAOYSA-N
SMILES
CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccco2)cc1
Aliases
BDBM45530 (preferred) N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]furan-2-carboxamide (source_name) BDBM45530 (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:BDBM45530 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45530 Open - 10.7270/Q21G0JQS
PubChem CID2293443 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccco2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002660/BDB002660.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002660/BDB002660.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002660/BDB002660.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002660/BDB002660.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002660/BDB002660.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45530 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1