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1-[4-(Pyrrolidine-1-sulfonyl)-benzenesulfonyl]-azepane

E3L002424
Internal ID: BDB002424
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002424/BDB002424.sdf
Basic Properties
Compound ID
E3L002424
Internal ID
BDB002424
Molecular formula
C16H24N2O4S2
Molecular weight
372.512000
Exact mass
372.117749
XLogP
2.0358
TPSA
74.7600
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
IJDOYIHEQCCWFV-UHFFFAOYSA-N
SMILES
O=S(=O)(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCCCC1
Aliases
BDBM45293 (preferred) 1-[4-(Pyrrolidine-1-sulfonyl)-benzenesulfonyl]-azepane (source_name) BDBM45293 (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:BDBM45293 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45293 Open - 10.7270/Q21G0JQS
PubChem CID646007 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002424/BDB002424.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002424/BDB002424.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002424/BDB002424.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002424/BDB002424.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002424/BDB002424.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45293 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1