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BDBM50173365

E3L047456
Internal ID: BDB047456
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047456/BDB047456.sdf
Basic Properties
Compound ID
E3L047456
Internal ID
BDB047456
Molecular formula
C22H15Cl2NO2S
Molecular weight
428.340000
Exact mass
427.020055
XLogP
6.8458
TPSA
42.2300
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 26.00000000 nM
5 activity record(s) imported
InChIKey
VUPOTURDKDMIGQ-UHFFFAOYSA-N
SMILES
O=C(O)c1c(Sc2ccccc2)c2cc(Cl)ccc2n1Cc1ccc(Cl)cc1
Aliases
BDBM50173365 (preferred) 5-Chloro-1-(4-chlorobenzyl)-3-(phenylthio)indole-2-carboxylic acid (source_name) BDBM50173365 (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:BDBM50173365 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50173365 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50173365 Open - 10.1016/j.bmcl.2005.08.002; 10.1021/jm3013272; 10.1021/jm501155f PMID: 16153845; 23286787; 25734377
PubChem CID9954280 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1c(Sc2ccccc2)c2cc(Cl)ccc2n1Cc1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047456/BDB047456.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047456/BDB047456.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047456/BDB047456.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047456/BDB047456.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047456/BDB047456.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50173365 IC50 >15000 nM Low DOI: 10.1016/j.bmcl.2005.08.002
PMID: 16153845 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50173365 IC50 26 nM High DOI: 10.1016/j.bmcl.2005.08.002
PMID: 16153845 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50173365 EC50 55 nM High DOI: 10.1016/j.bmcl.2005.08.002
PMID: 16153845 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50173365 EC50 57 nM High DOI: 10.1021/jm501155f
PMID: 25734377 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50173365 Kd 29 nM High DOI: 10.1021/jm3013272
PMID: 23286787 		1