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BDBM190463

E3L007907
Internal ID: BDB007907
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB007907/BDB007907.sdf
Basic Properties
Compound ID
E3L007907
Internal ID
BDB007907
Molecular formula
C24H19F3O4S
Molecular weight
460.473000
Exact mass
460.095615
XLogP
5.9818
TPSA
63.6000
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 1300.00000000 nM
2 activity record(s) imported
InChIKey
VQFMGCMKZVDCEF-UHFFFAOYSA-N
SMILES
O=C(Cc1cccc(SCc2ccccc2C(=O)O)c1)OCc1ccc(C(F)(F)F)cc1
Aliases
BDBM190463 (preferred) 2-[3-(4-Trifluoromethyl-benzyloxycarbonylmethyl)-phenylsulfanylmethyl]-benzoic acid (source_name) BDBM190463 (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:BDBM190463 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM190463 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM190463 Open - 10.7270/Q22N5120
PubChem CID58119472 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cc1cccc(SCc2ccccc2C(=O)O)c1)OCc1ccc(C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007907/BDB007907.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007907/BDB007907.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007907/BDB007907.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007907/BDB007907.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007907/BDB007907.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM190463 EC50 1300 nM Low DOI: 10.7270/Q22N5120 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM190463 EC50 2500 nM Low DOI: 10.7270/Q22N5120 1