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BDBM50157058

E3L047028
Internal ID: BDB047028
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047028/BDB047028.sdf
Basic Properties
Compound ID
E3L047028
Internal ID
BDB047028
Molecular formula
C26H28O7
Molecular weight
452.503000
Exact mass
452.183503
XLogP
4.9775
TPSA
83.4500
HBA / HBD
6 / 1
Rotatable bonds
13
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 13.00000000 nM
8 activity record(s) imported
InChIKey
IUORCUOWVWRBDQ-VWLOTQADSA-N
SMILES
COc1cc(C[C@H](OC)C(=O)O)ccc1OCCCOc1ccc(Oc2ccccc2)cc1
Aliases
BDBM50157058 (preferred) (S)-2-Methoxy-3-{3-methoxy-4-[3-(4-phenoxy-phenoxy)-propoxy]-phenyl}-propionic acid (source_name) BDBM50157058 (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:BDBM50157058 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50157058 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50157058 Open - 10.1016/j.bmcl.2004.10.042; 10.1016/j.bmc.2012.04.005 PMID: 15582409; 22564380
PubChem CID10297760 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C[C@H](OC)C(=O)O)ccc1OCCCOc1ccc(Oc2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047028/BDB047028.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047028/BDB047028.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047028/BDB047028.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047028/BDB047028.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047028/BDB047028.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50157058 IC50 1349 nM Low DOI: 10.1016/j.bmcl.2004.10.042
PMID: 15582409 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50157058 IC50 1349 nM Low DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		2 source records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50157058 EC50 2152 nM Low DOI: 10.1016/j.bmcl.2004.10.042
PMID: 15582409 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50157058 IC50 13 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:BDBM50157058 IC50 13 nM High DOI: 10.1016/j.bmcl.2004.10.042
PMID: 15582409 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50157058 EC50 185 nM Moderate DOI: 10.1016/j.bmcl.2004.10.042
PMID: 15582409 		1