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BDBM50244349

E3L049578
Internal ID: BDB049578
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB049578/BDB049578.sdf
Basic Properties
Compound ID
E3L049578
Internal ID
BDB049578
Molecular formula
C19H16ClNO6S
Molecular weight
421.858000
Exact mass
421.038686
XLogP
3.6677
TPSA
94.8300
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
EC50 unknown 71.00000000 nM
2 activity record(s) imported
InChIKey
NQTSCOAKLNPSFQ-UHFFFAOYSA-N
SMILES
O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2c(c1)OCO2
Aliases
BDBM50244349 (preferred) 4-[1-(1,3-Benzodioxol-5-ylsulfonyl)-5-chloroindol-2-yl]butanoic acid (source_name) BDBM50244349 (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:BDBM50244349 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50244349 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50244349 Open - 10.1021/acs.jmedchem.7b01285 PMID: 29446942
PubChem CID15981441 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2c(c1)OCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049578/BDB049578.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049578/BDB049578.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049578/BDB049578.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049578/BDB049578.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049578/BDB049578.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50244349 EC50 790 nM Moderate DOI: 10.1021/acs.jmedchem.7b01285
PMID: 29446942 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50244349 EC50 71 nM High DOI: 10.1021/acs.jmedchem.7b01285
PMID: 29446942 		1