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BDBM50148107

E3L046707
Internal ID: BDB046707
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046707/BDB046707.sdf
Basic Properties
Compound ID
E3L046707
Internal ID
BDB046707
Molecular formula
C31H36O8S
Molecular weight
568.688000
Exact mass
568.213089
XLogP
6.2412
TPSA
108.3600
HBA / HBD
7 / 1
Rotatable bonds
13
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 370.00000000 nM
3 activity record(s) imported
InChIKey
DMHJQMGELZSRPT-UHFFFAOYSA-N
SMILES
CCCc1cc(Oc2ccc(S(C)(=O)=O)cc2)ccc1OCCCOc1ccc2c(c1)OC(CC)(C(=O)O)CC2
Aliases
BDBM50148107 (preferred) 2-Ethyl-7-{3-[4-(4-methanesulfonyl-phenoxy)-2-propyl-phenoxy]-propoxy}-chroman-2-carboxylic acid (source_name) BDBM50148107 (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:BDBM50148107 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50148107 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50148107 Open - 10.1021/jm030621d PMID: 15163205
PubChem CID10281422 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc(Oc2ccc(S(C)(=O)=O)cc2)ccc1OCCCOc1ccc2c(c1)OC(CC)(C(=O)O)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046707/BDB046707.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046707/BDB046707.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046707/BDB046707.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046707/BDB046707.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046707/BDB046707.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50148107 IC50 >15000 nM Low DOI: 10.1021/jm030621d
PMID: 15163205 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50148107 IC50 370 nM Moderate DOI: 10.1021/jm030621d
PMID: 15163205 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50148107 EC50 2800 nM Low DOI: 10.1021/jm030621d
PMID: 15163205 		1