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N-[4-[2-(2-nitroanilino)ethylsulfamoyl]phenyl]acetamide

E3L002724
Internal ID: BDB002724
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002724/BDB002724.sdf
Basic Properties
Compound ID
E3L002724
Internal ID
BDB002724
Molecular formula
C16H18N4O5S
Molecular weight
378.410000
Exact mass
378.099791
XLogP
1.9436
TPSA
130.4400
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
26 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
RZVYXNHHSWTJSC-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccc(S(=O)(=O)NCCNc2ccccc2[N+](=O)[O-])cc1
Aliases
BDBM45594 (preferred) N-[4-[2-(2-nitroanilino)ethylsulfamoyl]phenyl]acetamide (source_name) BDBM45594 (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:BDBM45594 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45594 Open - 10.7270/Q21G0JQS
PubChem CID2952108 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccc(S(=O)(=O)NCCNc2ccccc2[N+](=O)[O-])cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002724/BDB002724.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002724/BDB002724.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002724/BDB002724.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002724/BDB002724.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002724/BDB002724.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45594 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1