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BDBM45397

E3L002528
Internal ID: BDB002528
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002528/BDB002528.sdf
Basic Properties
Compound ID
E3L002528
Internal ID
BDB002528
Molecular formula
C18H22N2O5S2
Molecular weight
410.517000
Exact mass
410.097014
XLogP
2.8304
TPSA
84.9400
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
27 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
RYKIBQFGLQKCSB-UHFFFAOYSA-N
SMILES
COc1ccc(N(CC(=O)Nc2ccccc2SC)S(C)(=O)=O)cc1OC
Aliases
BDBM45397 (preferred) 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide (source_name) BDBM45397 (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:BDBM45397 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45397 Open - 10.7270/Q21G0JQS
PubChem CID2208130 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(N(CC(=O)Nc2ccccc2SC)S(C)(=O)=O)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002528/BDB002528.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002528/BDB002528.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002528/BDB002528.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002528/BDB002528.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002528/BDB002528.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45397 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1