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BDBM45371

E3L002502
Internal ID: BDB002502
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002502/BDB002502.sdf
Basic Properties
Compound ID
E3L002502
Internal ID
BDB002502
Molecular formula
C20H19N5O3S3
Molecular weight
473.605000
Exact mass
473.065002
XLogP
3.6488
TPSA
105.1500
HBA / HBD
8 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
PWONHYLJDVKAEF-UHFFFAOYSA-N
SMILES
Cc1ccc2nc(NC(=O)C3CCCN(S(=O)(=O)c4cccc5nsnc45)C3)sc2c1
Aliases
BDBM45371 (preferred) 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-3-piperidinecarboxamide (source_name) BDBM45371 (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:BDBM45371 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45371 Open - 10.7270/Q21G0JQS
PubChem CID3240555 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2nc(NC(=O)C3CCCN(S(=O)(=O)c4cccc5nsnc45)C3)sc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002502/BDB002502.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002502/BDB002502.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002502/BDB002502.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002502/BDB002502.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002502/BDB002502.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45371 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1