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BDBM50172005

E3L047372
Internal ID: BDB047372
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB047372/BDB047372.sdf
Basic Properties
Compound ID
E3L047372
Internal ID
BDB047372
Molecular formula
C22H22ClF3O6
Molecular weight
474.859000
Exact mass
474.105701
XLogP
5.5008
TPSA
74.2200
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
32 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
WGTAXHBXOPSDFG-NRFANRHFSA-N
SMILES
CC(C)[C@]1(C(=O)O)Cc2cc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1
Aliases
BDBM50172005 (preferred) (S)-5-[3-(2-Chloro-4-trifluoromethoxy-phenoxy)-propoxy]-2-isopropyl-2,3-dihydro-benzofuran-2-carboxylic acid (source_name) BDBM50172005 (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:BDBM50172005 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50172005 Open - 10.1021/jm050373g PMID: 16107159
PubChem CID10005136 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@]1(C(=O)O)Cc2cc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047372/BDB047372.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047372/BDB047372.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047372/BDB047372.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047372/BDB047372.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047372/BDB047372.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50172005 IC50 >50000 nM Low DOI: 10.1021/jm050373g
PMID: 16107159 		1