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BDBM45523

E3L002654
Internal ID: BDB002654
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002654/BDB002654.sdf
Basic Properties
Compound ID
E3L002654
Internal ID
BDB002654
Molecular formula
C13H13ClN2O4S2
Molecular weight
360.844000
Exact mass
360.000527
XLogP
2.8390
TPSA
75.7100
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
22 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
CHPCYGXMUWOUBN-UHFFFAOYSA-N
SMILES
CN(C)S(=O)(=O)Oc1ccsc1C(=O)Nc1cccc(Cl)c1
Aliases
BDBM45523 (preferred) 2-[(3-chloroanilino)carbonyl]-3-thienyl-N,N-dimethylsulfamate (source_name) BDBM45523 (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:BDBM45523 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45523 Open - 10.7270/Q21G0JQS
PubChem CID3738890 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)S(=O)(=O)Oc1ccsc1C(=O)Nc1cccc(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002654/BDB002654.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002654/BDB002654.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002654/BDB002654.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002654/BDB002654.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002654/BDB002654.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45523 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1