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BDBM50244432

E3L049596
Internal ID: BDB049596
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB049596/BDB049596.sdf
Basic Properties
Compound ID
E3L049596
Internal ID
BDB049596
Molecular formula
C20H20ClNO4S
Molecular weight
405.903000
Exact mass
405.080157
XLogP
4.5751
TPSA
76.3700
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
EC50 unknown 160.00000000 nM
2 activity record(s) imported
InChIKey
FMZHGKSOZMYBLL-UHFFFAOYSA-N
SMILES
CC(C)(CCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccccc1)C(=O)O
Aliases
BDBM50244432 (preferred) 4-[1-(Benzenesulfonyl)-5-chloroindol-2-yl]-2,2-dimethylbutanoic acid (source_name) BDBM50244432 (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:BDBM50244432 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50244432 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50244432 Open - 10.1021/acs.jmedchem.7b01285 PMID: 29446942
PubChem CID68675602 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(CCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccccc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049596/BDB049596.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049596/BDB049596.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049596/BDB049596.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049596/BDB049596.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049596/BDB049596.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50244432 EC50 160 nM Moderate DOI: 10.1021/acs.jmedchem.7b01285
PMID: 29446942 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50244432 EC50 910 nM Moderate DOI: 10.1021/acs.jmedchem.7b01285
PMID: 29446942 		1