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BDBM34396

E3L001850
Internal ID: BDB001850
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001850/BDB001850.sdf
Basic Properties
Compound ID
E3L001850
Internal ID
BDB001850
Molecular formula
C8H7NO4S3
Molecular weight
277.348000
Exact mass
276.953721
XLogP
1.5367
TPSA
77.2400
HBA / HBD
7 / 0
Rotatable bonds
2
Heavy atoms / rings
16 / 2
Activity summary
IC50 unknown 7550.00000000 nM
1 activity record(s) imported
InChIKey
FHHPCSYCWCIXAO-UHFFFAOYSA-N
SMILES
Cc1cc(-c2nsc(=O)o2)c(S(C)(=O)=O)s1
Aliases
BDBM34396 (preferred) 5-(5-Methyl-2-methylsulfonylthiophen-3-yl)-1,3,4-oxathiazol-2-one (source_name) BDBM34396 (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:BDBM34396 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM34396 Open - 10.7270/Q21G0JQS
PubChem CID709292 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2nsc(=O)o2)c(S(C)(=O)=O)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001850/BDB001850.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001850/BDB001850.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001850/BDB001850.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001850/BDB001850.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001850/BDB001850.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM34396 IC50 7550 nM Low DOI: 10.7270/Q21G0JQS 1