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BDBM45747

E3L002877
Internal ID: BDB002877
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002877/BDB002877.sdf
Basic Properties
Compound ID
E3L002877
Internal ID
BDB002877
Molecular formula
C11H10ClN3O3S2
Molecular weight
331.806000
Exact mass
330.985211
XLogP
1.8058
TPSA
101.2900
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
20 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
FXEHYORUAWPJNZ-UHFFFAOYSA-N
SMILES
NS(=O)(=O)c1ccc(NNC(=O)c2sccc2Cl)cc1
Aliases
BDBM45747 (preferred) 4-[2-(3-Chlorothiophene-2-carbonyl)hydrazinyl]benzenesulfonamide (source_name) BDBM45747 (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:BDBM45747 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45747 Open - 10.7270/Q21G0JQS
PubChem CID2811807 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NS(=O)(=O)c1ccc(NNC(=O)c2sccc2Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002877/BDB002877.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002877/BDB002877.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002877/BDB002877.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002877/BDB002877.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002877/BDB002877.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45747 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1