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BDBM50244364

E3L049583
Internal ID: BDB049583
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB049583/BDB049583.sdf
Basic Properties
Compound ID
E3L049583
Internal ID
BDB049583
Molecular formula
C20H15F6NO5S
Molecular weight
495.397000
Exact mass
495.057513
XLogP
5.2030
TPSA
85.6000
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 201.00000000 nM
2 activity record(s) imported
InChIKey
FZGVEBXBKIDUTK-UHFFFAOYSA-N
SMILES
O=C(O)CCCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1cccc(OC(F)(F)F)c1
Aliases
BDBM50244364 (preferred) 4-[1-[3-(Trifluoromethoxy)phenyl]sulfonyl-5-(trifluoromethyl)indol-2-yl]butanoic acid (source_name) BDBM50244364 (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:BDBM50244364 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50244364 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50244364 Open - 10.1021/acs.jmedchem.7b01285 PMID: 29446942
PubChem CID137639724 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CCCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1cccc(OC(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049583/BDB049583.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049583/BDB049583.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049583/BDB049583.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049583/BDB049583.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049583/BDB049583.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50244364 EC50 2756 nM Low DOI: 10.1021/acs.jmedchem.7b01285
PMID: 29446942 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50244364 EC50 201 nM Moderate DOI: 10.1021/acs.jmedchem.7b01285
PMID: 29446942 		1