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BDBM32894

E3L001678
Internal ID: BDB001678
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001678/BDB001678.sdf
Basic Properties
Compound ID
E3L001678
Internal ID
BDB001678
Molecular formula
C16H17N3O5S
Molecular weight
363.395000
Exact mass
363.088892
XLogP
1.1436
TPSA
132.4000
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
25 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
BGCNZNXNQURJDY-UHFFFAOYSA-N
SMILES
NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccccc2[N+](=O)[O-])cc1
Aliases
BDBM32894 (preferred) 2-(2-nitrophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (source_name) BDBM32894 (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:BDBM32894 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32894 Open - 10.7270/Q21G0JQS
PubChem CID1346615 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccccc2[N+](=O)[O-])cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001678/BDB001678.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001678/BDB001678.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001678/BDB001678.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001678/BDB001678.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001678/BDB001678.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32894 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1