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BDBM50244397

E3L049589
Internal ID: BDB049589
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB049589/BDB049589.sdf
Basic Properties
Compound ID
E3L049589
Internal ID
BDB049589
Molecular formula
C19H16ClN3O4S2
Molecular weight
449.941000
Exact mass
449.027076
XLogP
4.1309
TPSA
115.2800
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
EC50 unknown 41.00000000 nM
2 activity record(s) imported
InChIKey
QSZIECXNQDNMNC-UHFFFAOYSA-N
SMILES
Nc1nc2ccc(S(=O)(=O)n3c(CCCC(=O)O)cc4cc(Cl)ccc43)cc2s1
Aliases
BDBM50244397 (preferred) 4-[1-[(2-Amino-1,3-benzothiazol-6-yl)sulfonyl]-5-chloroindol-2-yl]butanoic acid (source_name) BDBM50244397 (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:BDBM50244397 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50244397 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50244397 Open - 10.1021/acs.jmedchem.7b01285 PMID: 29446942
PubChem CID87537807 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc2ccc(S(=O)(=O)n3c(CCCC(=O)O)cc4cc(Cl)ccc43)cc2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049589/BDB049589.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049589/BDB049589.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049589/BDB049589.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049589/BDB049589.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049589/BDB049589.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50244397 EC50 1263 nM Low DOI: 10.1021/acs.jmedchem.7b01285
PMID: 29446942 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50244397 EC50 41 nM High DOI: 10.1021/acs.jmedchem.7b01285
PMID: 29446942 		1