< Back to small molecule database

BDBM50212697

E3L048589
Internal ID: BDB048589
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048589/BDB048589.sdf
Basic Properties
Compound ID
E3L048589
Internal ID
BDB048589
Molecular formula
C26H26O5S
Molecular weight
450.556000
Exact mass
450.150095
XLogP
5.5186
TPSA
64.9900
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 4950.00000000 nM
6 activity record(s) imported
InChIKey
BONGLINICVKANL-UHFFFAOYSA-N
SMILES
COc1ccc(COc2ccc(CSc3ccc(OCC(=O)O)c4c3CCC4)cc2)cc1
Aliases
BDBM50212697 (preferred) {7-[4-(4-Methoxy-benzyloxy)-benzylsulfanyl]-indan-4-yloxy}-acetic Acid (source_name) BDBM50212697 (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:BDBM50212697 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50212697 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50212697 Open - 10.1016/j.bmcl.2007.04.046; 10.1016/j.bmc.2012.04.005 PMID: 17498950; 22564380
PubChem CID22280062 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(COc2ccc(CSc3ccc(OCC(=O)O)c4c3CCC4)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048589/BDB048589.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048589/BDB048589.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048589/BDB048589.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048589/BDB048589.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048589/BDB048589.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50212697 IC50 4954 nM Low DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50212697 IC50 4950 nM Low DOI: 10.1016/j.bmcl.2007.04.046
PMID: 17498950 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50212697 IC50 4950 nM Low DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50212697 IC50 13804 nM Low DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50212697 IC50 13800 nM Low DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50212697 IC50 13800 nM Low DOI: 10.1016/j.bmcl.2007.04.046
PMID: 17498950 		1