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4-Chloro-2-nitrobenzenesulfonamide

E3L001701
Internal ID: BDB001701
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001701/BDB001701.sdf
Basic Properties
Compound ID
E3L001701
Internal ID
BDB001701
Molecular formula
C6H5ClN2O4S
Molecular weight
236.636000
Exact mass
235.965855
XLogP
0.8956
TPSA
103.3000
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
14 / 1
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
QOQQUXGKXVOXTH-UHFFFAOYSA-N
SMILES
NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]
Aliases
BDBM33007 (preferred) 4-Chloro-2-nitrobenzenesulfonamide (source_name) BDBM33007 (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:BDBM33007 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33007 Open - 10.7270/Q21G0JQS
PubChem CID83773 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001701/BDB001701.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001701/BDB001701.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001701/BDB001701.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001701/BDB001701.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001701/BDB001701.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33007 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1