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BDBM50171997

E3L047364
Internal ID: BDB047364
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047364/BDB047364.sdf
Basic Properties
Compound ID
E3L047364
Internal ID
BDB047364
Molecular formula
C25H31ClO5
Molecular weight
446.971000
Exact mass
446.186002
XLogP
5.9448
TPSA
64.9900
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 15.00000000 nM
4 activity record(s) imported
InChIKey
SGOMNGUCMIYNTA-UHFFFAOYSA-N
SMILES
CCC1(C(=O)O)Cc2cc(OCCCOc3ccc(CC(C)(C)C)cc3Cl)ccc2O1
Aliases
BDBM50171997 (preferred) 5-{3-[2-Chloro-4-(2,2-dimethyl-propyl)-phenoxy]-propoxy}-2-ethyl-2,3-dihydro-benzofuran-2-carboxylic acid (source_name) BDBM50171997 (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:BDBM50171997 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50171997 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50171997 Open - 10.1021/jm050373g PMID: 16107159
PubChem CID11430761 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1(C(=O)O)Cc2cc(OCCCOc3ccc(CC(C)(C)C)cc3Cl)ccc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047364/BDB047364.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047364/BDB047364.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047364/BDB047364.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047364/BDB047364.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047364/BDB047364.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50171997 EC50 15 nM High DOI: 10.1021/jm050373g
PMID: 16107159 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50171997 EC50 250 nM Moderate DOI: 10.1021/jm050373g
PMID: 16107159 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50171997 IC50 5600 nM Low DOI: 10.1021/jm050373g
PMID: 16107159 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50171997 EC50 >3000 nM Low DOI: 10.1021/jm050373g
PMID: 16107159 		1