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BDBM50185942

E3L047845
Internal ID: BDB047845
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB047845/BDB047845.sdf
Basic Properties
Compound ID
E3L047845
Internal ID
BDB047845
Molecular formula
C21H12F4N4O3S3
Molecular weight
540.545000
Exact mass
540.000766
XLogP
6.2760
TPSA
90.0200
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 175.00000000 nM
1 activity record(s) imported
InChIKey
AQBWKNOCZBYHHS-UHFFFAOYSA-N
SMILES
O=S(=O)(Nc1cc(-c2cccs2)nn1-c1ccc(F)cc1)c1ccc(-c2cc(C(F)(F)F)on2)s1
Aliases
BDBM50185942 (preferred) N-[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide (source_name) BDBM50185942 (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:BDBM50185942 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50185942 Open - 10.1021/jm051129s PMID: 16640330
PubChem CID2742758 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)c1ccc(-c2cc(C(F)(F)F)on2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047845/BDB047845.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047845/BDB047845.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047845/BDB047845.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047845/BDB047845.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047845/BDB047845.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50185942 IC50 175 nM Moderate DOI: 10.1021/jm051129s
PMID: 16640330 		1