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BDBM50126020

E3L046190
Internal ID: BDB046190
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046190/BDB046190.sdf
Basic Properties
Compound ID
E3L046190
Internal ID
BDB046190
Molecular formula
C23H27ClO5S
Molecular weight
450.984000
Exact mass
450.126773
XLogP
5.7791
TPSA
83.8300
HBA / HBD
5 / 2
Rotatable bonds
12
Heavy atoms / rings
30 / 2
Activity summary
EC50 unknown 70.00000000 nM
7 activity record(s) imported
InChIKey
MMUPKVYIRSGJIV-UHFFFAOYSA-N
SMILES
CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc(C(=O)CC)c1O
Aliases
BDBM50126020 (preferred) {3-Chloro-4-[3-(3-hydroxy-4-propionyl-2-propyl-phenoxy)-propylsulfanyl]-phenyl}-acetic acid (source_name) BDBM50126020 (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:BDBM50126020 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50126020 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50126020 Open - 10.1016/s0960-894x(03)00115-x; 10.1016/j.ejmech.2011.03.040; 10.1016/j.bmc.2012.04.005 PMID: 12657263; 21482446; 22564380
PubChem CID17894542 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc(C(=O)CC)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046190/BDB046190.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046190/BDB046190.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046190/BDB046190.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046190/BDB046190.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046190/BDB046190.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50126020 IC50 600 nM Moderate DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50126020 IC50 600 nM Moderate DOI: 10.1016/s0960-894x(03)00115-x
PMID: 12657263 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50126020 EC50 260 nM Moderate DOI: 10.1016/s0960-894x(03)00115-x
PMID: 12657263 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50126020 IC50 300 nM Moderate DOI: 10.1016/s0960-894x(03)00115-x
PMID: 12657263 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50126020 IC50 300 nM Moderate DOI: 10.1016/j.ejmech.2011.03.040
PMID: 21482446 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50126020 IC50 300 nM Moderate DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50126020 EC50 70 nM High DOI: 10.1016/s0960-894x(03)00115-x
PMID: 12657263 		1