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BDBM50131514

E3L046365
Internal ID: BDB046365
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046365/BDB046365.sdf
Basic Properties
Compound ID
E3L046365
Internal ID
BDB046365
Molecular formula
C27H27NO6S
Molecular weight
493.581000
Exact mass
493.155909
XLogP
6.1073
TPSA
101.0100
HBA / HBD
7 / 3
Rotatable bonds
11
Heavy atoms / rings
35 / 4
Activity summary
EC50 unknown 23.00000000 nM
9 activity record(s) imported
InChIKey
BPWKFNMWSQKNDV-UHFFFAOYSA-N
SMILES
CCCc1cc(Oc2ccc(O)cc2)ccc1OCCCOc1cccc(-c2sc(=O)[nH]c2O)c1
Aliases
BDBM50131514 (preferred) 5-(3-{3-[4-(4-Hydroxy-phenoxy)-2-propyl-phenoxy]-propoxy}-phenyl)-thiazolidine-2,4-dione (source_name) BDBM50131514 (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:BDBM50131514 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50131514 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50131514 Open - 10.1016/s0960-894x(03)00505-5; 10.1016/j.ejmech.2011.03.040; 10.1016/j.bmc.2012.04.005 PMID: 12873517; 21482446; 22564380
PubChem CID91932628 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc(Oc2ccc(O)cc2)ccc1OCCCOc1cccc(-c2sc(=O)[nH]c2O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046365/BDB046365.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046365/BDB046365.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046365/BDB046365.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046365/BDB046365.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046365/BDB046365.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50131514 IC50 950 nM Moderate DOI: 10.1016/s0960-894x(03)00505-5
PMID: 12873517 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50131514 IC50 95 nM High DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		2 source records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50131514 EC50 >3000 nM Low DOI: 10.1016/s0960-894x(03)00505-5
PMID: 12873517 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50131514 IC50 30 nM High DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		2 source records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50131514 IC50 30 nM High DOI: 10.1016/j.ejmech.2011.03.040
PMID: 21482446 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50131514 IC50 30 nM High DOI: 10.1016/s0960-894x(03)00505-5
PMID: 12873517 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50131514 EC50 23 nM High DOI: 10.1016/s0960-894x(03)00505-5
PMID: 12873517 		1