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BDBM50244324

E3L049571
Internal ID: BDB049571
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB049571/BDB049571.sdf
Basic Properties
Compound ID
E3L049571
Internal ID
BDB049571
Molecular formula
C20H18F3NO5S
Molecular weight
441.427000
Exact mass
441.085778
XLogP
4.3130
TPSA
85.6000
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
30 / 3
Activity summary
EC50 unknown 65.00000000 nM
2 activity record(s) imported
InChIKey
FZRGQHOQBMCEHM-UHFFFAOYSA-N
SMILES
COc1cccc(S(=O)(=O)n2c(CCCC(=O)O)cc3cc(C(F)(F)F)ccc32)c1
Aliases
BDBM50244324 (preferred) 4-[1-(3-Methoxyphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]butanoic acid (source_name) BDBM50244324 (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:BDBM50244324 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50244324 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50244324 Open - 10.1021/acs.jmedchem.7b01285 PMID: 29446942
PubChem CID137648584 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(S(=O)(=O)n2c(CCCC(=O)O)cc3cc(C(F)(F)F)ccc32)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049571/BDB049571.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049571/BDB049571.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049571/BDB049571.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049571/BDB049571.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049571/BDB049571.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50244324 EC50 1164 nM Low DOI: 10.1021/acs.jmedchem.7b01285
PMID: 29446942 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50244324 EC50 65 nM High DOI: 10.1021/acs.jmedchem.7b01285
PMID: 29446942 		1