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L-165461

E3L046186
Internal ID: BDB046186
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046186/BDB046186.sdf
Basic Properties
Compound ID
E3L046186
Internal ID
BDB046186
Molecular formula
C23H26ClNO4S
Molecular weight
447.984000
Exact mass
447.127107
XLogP
6.1844
TPSA
72.5600
HBA / HBD
5 / 1
Rotatable bonds
11
Heavy atoms / rings
30 / 3
Activity summary
EC50 unknown 19.00000000 nM
9 activity record(s) imported
InChIKey
LBEYMGDIPDOUKK-UHFFFAOYSA-N
SMILES
CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(CC)noc12
Aliases
BDBM50126016 (preferred) L-165461 (source_name) BDBM50126016 (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:BDBM50126016 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50126016 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50126016 Open - 10.1016/s0960-894x(03)00115-x; 10.1016/j.ejmech.2011.03.040; 10.1016/j.bmc.2012.04.005; 10.1021/jm9007399 PMID: 12657263; 21482446; 22564380; 19928766
PubChem CID9889841 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(CC)noc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046186/BDB046186.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046186/BDB046186.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046186/BDB046186.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046186/BDB046186.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046186/BDB046186.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50126016 IC50 570 nM Moderate DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50126016 IC50 570 nM Moderate DOI: 10.1016/s0960-894x(03)00115-x
PMID: 12657263 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50126016 EC50 1300 nM Low DOI: 10.1021/jm9007399
PMID: 19928766 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50126016 EC50 247 nM Moderate DOI: 10.1016/s0960-894x(03)00115-x
PMID: 12657263 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50126016 IC50 110 nM Moderate DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50126016 IC50 110 nM Moderate DOI: 10.1016/s0960-894x(03)00115-x
PMID: 12657263 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50126016 IC50 110 nM Moderate DOI: 10.1016/j.ejmech.2011.03.040
PMID: 21482446 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50126016 EC50 19 nM High DOI: 10.1016/s0960-894x(03)00115-x
PMID: 12657263 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50126016 EC50 100 nM High DOI: 10.1021/jm9007399
PMID: 19928766 		1