< Back to small molecule database

BDBM50244396

E3L049588
Internal ID: BDB049588
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB049588/BDB049588.sdf
Basic Properties
Compound ID
E3L049588
Internal ID
BDB049588
Molecular formula
C20H17ClN2O4S2
Molecular weight
448.953000
Exact mass
448.031827
XLogP
4.8571
TPSA
89.2600
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
EC50 unknown 175.00000000 nM
2 activity record(s) imported
InChIKey
ZHIXNPKWUNYGDX-UHFFFAOYSA-N
SMILES
Cc1nc2cc(S(=O)(=O)n3c(CCCC(=O)O)cc4cc(Cl)ccc43)ccc2s1
Aliases
BDBM50244396 (preferred) 4-[5-Chloro-1-[(2-methyl-1,3-benzothiazol-5-yl)sulfonyl]indol-2-yl]butanoic acid (source_name) BDBM50244396 (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:BDBM50244396 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50244396 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50244396 Open - 10.1021/acs.jmedchem.7b01285 PMID: 29446942
PubChem CID68676782 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2cc(S(=O)(=O)n3c(CCCC(=O)O)cc4cc(Cl)ccc43)ccc2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049588/BDB049588.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049588/BDB049588.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049588/BDB049588.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049588/BDB049588.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049588/BDB049588.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50244396 EC50 2360 nM Low DOI: 10.1021/acs.jmedchem.7b01285
PMID: 29446942 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50244396 EC50 175 nM Moderate DOI: 10.1021/acs.jmedchem.7b01285
PMID: 29446942 		1