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BDBM50194632

E3L048093
Internal ID: BDB048093
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048093/BDB048093.sdf
Basic Properties
Compound ID
E3L048093
Internal ID
BDB048093
Molecular formula
C31H36O5
Molecular weight
488.624000
Exact mass
488.256274
XLogP
6.8222
TPSA
72.8300
HBA / HBD
4 / 1
Rotatable bonds
14
Heavy atoms / rings
36 / 3
Activity summary
IC50 unknown 417.00000000 nM
2 activity record(s) imported
InChIKey
YLVMSBDGHFKFGT-UHFFFAOYSA-N
SMILES
CCCC(CCOc1ccc(CCC(=O)O)c(C)c1)Oc1ccc(CC)cc1C(=O)c1ccccc1
Aliases
BDBM50194632 (preferred) 3-{4-[3-(2-Benzoyl-4-ethyl-phenoxy)-hexyloxy]-2-methyl-phenyl}-propionic acid (source_name) BDBM50194632 (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:BDBM50194632 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50194632 Open - 10.1021/jm060617c PMID: 16970391
PubChem CID11329280 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC(CCOc1ccc(CCC(=O)O)c(C)c1)Oc1ccc(CC)cc1C(=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048093/BDB048093.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048093/BDB048093.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048093/BDB048093.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048093/BDB048093.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048093/BDB048093.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50194632 IC50 417 nM Moderate DOI: 10.1021/jm060617c
PMID: 16970391 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50194632 EC50 968 nM Moderate DOI: 10.1021/jm060617c
PMID: 16970391 		1