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BDBM45586

E3L002716
Internal ID: BDB002716
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002716/BDB002716.sdf
Basic Properties
Compound ID
E3L002716
Internal ID
BDB002716
Molecular formula
C15H22N2O3S2
Molecular weight
342.486000
Exact mass
342.107185
XLogP
2.1096
TPSA
57.6900
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
22 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
XUCDINNPUXYIMG-UHFFFAOYSA-N
SMILES
CSc1ccccc1C(=O)C1CCCN(S(=O)(=O)N(C)C)C1
Aliases
BDBM45586 (preferred) N,N-dimethyl-3-[2-(methylthio)benzoyl]piperidine-1-sulfonamide (source_name) BDBM45586 (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:BDBM45586 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45586 Open - 10.7270/Q21G0JQS
PubChem CID16187920 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1ccccc1C(=O)C1CCCN(S(=O)(=O)N(C)C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002716/BDB002716.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002716/BDB002716.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002716/BDB002716.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002716/BDB002716.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002716/BDB002716.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45586 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1