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BDBM50428883

E3L055818
Internal ID: BDB055818
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055818/BDB055818.sdf
Basic Properties
Compound ID
E3L055818
Internal ID
BDB055818
Molecular formula
C21H16BrClF3N3O5S
Molecular weight
594.793000
Exact mass
592.963466
XLogP
5.7389
TPSA
106.6200
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
35 / 3
Activity summary
EC50 unknown 15.00000000 nM
2 activity record(s) imported
InChIKey
RRWJTXTYXJZLDH-UHFFFAOYSA-N
SMILES
CCNC(=O)c1cc(NS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)ccc1Oc1cncc(Cl)c1
Aliases
BDBM50428883 (preferred) 5-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-2-[(5-chloro-3-pyridinyl)oxy]-N-ethylbenzamide (source_name) BDBM50428883 (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:BDBM50428883 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50428883 Open - 10.1016/j.bmc.2012.11.058 PMID: 23294830
PubChem CID71525046 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(Br)cc2OC(F)(F)F)ccc1Oc1cncc(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055818/BDB055818.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055818/BDB055818.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055818/BDB055818.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055818/BDB055818.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055818/BDB055818.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50428883 IC50 18 nM High DOI: 10.1016/j.bmc.2012.11.058
PMID: 23294830 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50428883 EC50 15 nM High DOI: 10.1016/j.bmc.2012.11.058
PMID: 23294830 		1