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BDBM190474

E3L007918
Internal ID: BDB007918
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB007918/BDB007918.sdf
Basic Properties
Compound ID
E3L007918
Internal ID
BDB007918
Molecular formula
C29H23F4NO5S
Molecular weight
573.564000
Exact mass
573.123307
XLogP
6.8281
TPSA
89.6300
HBA / HBD
6 / 1
Rotatable bonds
11
Heavy atoms / rings
40 / 4
Activity summary
EC50 unknown 58.00000000 nM
1 activity record(s) imported
InChIKey
WUBUPXOKXBHNFT-UHFFFAOYSA-N
SMILES
O=C(OCc1nc(-c2ccccc2)oc1C(F)(F)F)c1ccc(CC(SCCc2ccc(F)cc2)C(=O)O)cc1
Aliases
BDBM190474 (preferred) 4-{2-Carboxy-2-[2-(4-fluoro-phenyl)-ethylsulfanyl]-ethyl}-benzoic acid 2-phenyl-5 trifluoromethyl-oxazol-4-ylmethyl ester (source_name) BDBM190474 (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:BDBM190474 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM190474 Open - 10.7270/Q22N5120
PubChem CID66865367 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(OCc1nc(-c2ccccc2)oc1C(F)(F)F)c1ccc(CC(SCCc2ccc(F)cc2)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007918/BDB007918.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007918/BDB007918.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007918/BDB007918.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007918/BDB007918.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007918/BDB007918.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM190474 EC50 58 nM High DOI: 10.7270/Q22N5120 1