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BDBM50428869

E3L055804
Internal ID: BDB055804
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055804/BDB055804.sdf
Basic Properties
Compound ID
E3L055804
Internal ID
BDB055804
Molecular formula
C20H17ClN4O6S
Molecular weight
476.898000
Exact mass
476.055733
XLogP
3.9860
TPSA
140.5300
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 49.00000000 nM
2 activity record(s) imported
InChIKey
OJAPMQOSCNHZIR-UHFFFAOYSA-N
SMILES
CCNC(=O)c1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1Oc1cncc(Cl)c1
Aliases
BDBM50428869 (preferred) 2-[(5-chloro-3-pyridinyl)oxy]-N-ethyl-5-[(4-nitrophenyl)sulfonylamino]benzamide (source_name) BDBM50428869 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50428869 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50428869 Open - 10.1016/j.bmc.2012.11.058 PMID: 23294830
PubChem CID71525086 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNC(=O)c1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1Oc1cncc(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055804/BDB055804.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055804/BDB055804.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055804/BDB055804.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055804/BDB055804.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055804/BDB055804.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50428869 IC50 49 nM High DOI: 10.1016/j.bmc.2012.11.058
PMID: 23294830 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50428869 EC50 400 nM Moderate DOI: 10.1016/j.bmc.2012.11.058
PMID: 23294830 		1