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BDBM50185944

E3L047847
Internal ID: BDB047847
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB047847/BDB047847.sdf
Basic Properties
Compound ID
E3L047847
Internal ID
BDB047847
Molecular formula
C21H12F7N3O2S2
Molecular weight
535.466000
Exact mass
535.025916
XLogP
6.5783
TPSA
63.9900
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
35 / 4
Activity summary
EC50 unknown 0.78000000 nM
2 activity record(s) imported
InChIKey
BQSKQGGQDUBLNS-UHFFFAOYSA-N
SMILES
O=S(=O)(Nc1cc(-c2cccs2)nn1-c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Aliases
BDBM50185944 (preferred) N-[1-(4-Fluorophenyl)-3-(2-thienyl)-1H-pyrazol-5-YL]-3,5-bis(trifluoromethyl)benzenesulfonamide (source_name) BDBM50185944 (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:BDBM50185944 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50185944 Open - 10.1021/jm051129s PMID: 16640330
PubChem CID2742759 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(Nc1cc(-c2cccs2)nn1-c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047847/BDB047847.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047847/BDB047847.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047847/BDB047847.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047847/BDB047847.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047847/BDB047847.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50185944 IC50 23 nM High DOI: 10.1021/jm051129s
PMID: 16640330 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50185944 EC50 0.78 nM Very high DOI: 10.1021/jm051129s
PMID: 16640330 		1