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BDBM50148089

E3L046689
Internal ID: BDB046689
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046689/BDB046689.sdf
Basic Properties
Compound ID
E3L046689
Internal ID
BDB046689
Molecular formula
C29H32O6
Molecular weight
476.569000
Exact mass
476.219889
XLogP
6.4476
TPSA
74.2200
HBA / HBD
5 / 1
Rotatable bonds
11
Heavy atoms / rings
35 / 4
Activity summary
EC50 unknown 100.00000000 nM
4 activity record(s) imported
InChIKey
REPLEBPTHZQCFG-UHFFFAOYSA-N
SMILES
CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)OC(C)(C(=O)O)CC2
Aliases
BDBM50148089 (preferred) 2-Methyl-7-[3-(4-phenoxy-2-propyl-phenoxy)-propoxy]-chroman-2-carboxylic acid (source_name) BDBM50148089 (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:BDBM50148089 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50148089 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50148089 Open - 10.1021/jm030621d PMID: 15163205
PubChem CID11190733 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)OC(C)(C(=O)O)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046689/BDB046689.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046689/BDB046689.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046689/BDB046689.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046689/BDB046689.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046689/BDB046689.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50148089 IC50 1900 nM Low DOI: 10.1021/jm030621d
PMID: 15163205 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50148089 EC50 100 nM High DOI: 10.1021/jm030621d
PMID: 15163205 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50148089 IC50 750 nM Moderate DOI: 10.1021/jm030621d
PMID: 15163205 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50148089 EC50 1000 nM Moderate DOI: 10.1021/jm030621d
PMID: 15163205 		1