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BDBM50428879

E3L055814
Internal ID: BDB055814
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055814/BDB055814.sdf
Basic Properties
Compound ID
E3L055814
Internal ID
BDB055814
Molecular formula
C21H16Cl2F3N3O4S
Molecular weight
534.343000
Exact mass
533.019067
XLogP
5.7500
TPSA
97.3900
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
34 / 3
Activity summary
EC50 unknown 30.00000000 nM
2 activity record(s) imported
InChIKey
HKPZGTVJXKCQLL-UHFFFAOYSA-N
SMILES
CCNC(=O)c1cc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)ccc1Oc1cncc(Cl)c1
Aliases
BDBM50428879 (preferred) 2-[(5-chloro-3-pyridinyl)oxy]-5-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonylamino]-N-ethylbenzamide (source_name) BDBM50428879 (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:BDBM50428879 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50428879 Open - 10.1016/j.bmc.2012.11.058 PMID: 23294830
PubChem CID71525045 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(C(F)(F)F)cc2Cl)ccc1Oc1cncc(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055814/BDB055814.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055814/BDB055814.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055814/BDB055814.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055814/BDB055814.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055814/BDB055814.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50428879 IC50 50 nM High DOI: 10.1016/j.bmc.2012.11.058
PMID: 23294830 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50428879 EC50 30 nM High DOI: 10.1016/j.bmc.2012.11.058
PMID: 23294830 		1