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BDBM50185943

E3L047846
Internal ID: BDB047846
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB047846/BDB047846.sdf
Basic Properties
Compound ID
E3L047846
Internal ID
BDB047846
Molecular formula
C19H13F2N3O2S2
Molecular weight
417.462000
Exact mass
417.041725
XLogP
4.6798
TPSA
63.9900
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 512.00000000 nM
3 activity record(s) imported
InChIKey
GULUFDCOGAXLEP-UHFFFAOYSA-N
SMILES
O=S(=O)(Nc1cc(-c2cccs2)nn1-c1ccc(F)cc1)c1cccc(F)c1
Aliases
BDBM50185943 (preferred) 3-Fluoro-N-[1-(4-fluorophenyl)-3-(2-thienyl)-1H-pyrazol-5-YL]benzenesulfonamide (source_name) BDBM50185943 (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:BDBM50185943 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50185943 Open - 10.1021/jm051129s; 10.1016/j.bmc.2010.09.068 PMID: 16640330; 21030263
PubChem CID2742752 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)c1cccc(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047846/BDB047846.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047846/BDB047846.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047846/BDB047846.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047846/BDB047846.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047846/BDB047846.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50185943 IC50 512 nM Moderate DOI: 10.1021/jm051129s
PMID: 16640330 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50185943 IC50 512 nM Moderate DOI: 10.1016/j.bmc.2010.09.068
PMID: 21030263 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50185943 EC50 1750 nM Low DOI: 10.1021/jm051129s
PMID: 16640330 		1