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BDBM50131744

E3L046387
Internal ID: BDB046387
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046387/BDB046387.sdf
Basic Properties
Compound ID
E3L046387
Internal ID
BDB046387
Molecular formula
C21H22F3NO4S
Molecular weight
441.471000
Exact mass
441.122164
XLogP
4.3928
TPSA
75.6300
HBA / HBD
4 / 2
Rotatable bonds
9
Heavy atoms / rings
30 / 2
Activity summary
EC50 unknown 1600.00000000 nM
2 activity record(s) imported
InChIKey
LABQGOAHNVOQRG-UHFFFAOYSA-N
SMILES
CCSC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
Aliases
BDBM50131744 (preferred) 2-Ethylsulfanyl-3-[4-methoxy-3-(4-trifluoromethyl-benzylcarbamoyl)-phenyl]-propionic acid (source_name) BDBM50131744 (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:BDBM50131744 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50131744 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50131744 Open - 10.1021/jm0205144 PMID: 12904063
PubChem CID11048469 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCSC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046387/BDB046387.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046387/BDB046387.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046387/BDB046387.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046387/BDB046387.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046387/BDB046387.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50131744 EC50 1600 nM Low DOI: 10.1021/jm0205144
PMID: 12904063 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50131744 EC50 2800 nM Low DOI: 10.1021/jm0205144
PMID: 12904063 		1