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BDBM50148100

E3L046700
Internal ID: BDB046700
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046700/BDB046700.sdf
Basic Properties
Compound ID
E3L046700
Internal ID
BDB046700
Molecular formula
C32H38O6
Molecular weight
518.650000
Exact mass
518.266839
XLogP
7.4738
TPSA
74.2200
HBA / HBD
5 / 1
Rotatable bonds
13
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 1200.00000000 nM
2 activity record(s) imported
InChIKey
MVEJBLDUMKNERO-UHFFFAOYSA-N
SMILES
CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)OC(CC(C)C)(C(=O)O)CC2
Aliases
BDBM50148100 (preferred) 2-tert-Butyl-7-[3-(4-phenoxy-2-propyl-phenoxy)-propoxy]-chroman-2-carboxylic acid (source_name) BDBM50148100 (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:BDBM50148100 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50148100 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50148100 Open - 10.1021/jm030621d PMID: 15163205
PubChem CID11249385 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)OC(CC(C)C)(C(=O)O)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046700/BDB046700.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046700/BDB046700.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046700/BDB046700.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046700/BDB046700.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046700/BDB046700.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50148100 IC50 3000 nM Low DOI: 10.1021/jm030621d
PMID: 15163205 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50148100 IC50 1200 nM Low DOI: 10.1021/jm030621d
PMID: 15163205 		1