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4-[benzyl(methylsulfonyl)amino]-N-methylbenzamide

E3L002527
Internal ID: BDB002527
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002527/BDB002527.sdf
Basic Properties
Compound ID
E3L002527
Internal ID
BDB002527
Molecular formula
C16H18N2O3S
Molecular weight
318.398000
Exact mass
318.103813
XLogP
2.0124
TPSA
66.4800
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
22 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
LLZAZVYLGFNWDN-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1
Aliases
BDBM45396 (preferred) 4-[benzyl(methylsulfonyl)amino]-N-methylbenzamide (source_name) BDBM45396 (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:BDBM45396 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45396 Open - 10.7270/Q21G0JQS
PubChem CID875239 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002527/BDB002527.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002527/BDB002527.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002527/BDB002527.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002527/BDB002527.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002527/BDB002527.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45396 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1