< Back to small molecule database

BDBM50171989

E3L047356
Internal ID: BDB047356
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB047356/BDB047356.sdf
Basic Properties
Compound ID
E3L047356
Internal ID
BDB047356
Molecular formula
C21H20ClF3O6
Molecular weight
460.832000
Exact mass
460.090051
XLogP
5.2548
TPSA
74.2200
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
31 / 3
Activity summary
IC50 > 15000.00000000 nM
1 activity record(s) imported
InChIKey
NYVCWCQOBZBISN-HXUWFJFHSA-N
SMILES
CC[C@]1(C(=O)O)Cc2cc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1
Aliases
BDBM50171989 (preferred) (R)-5-[3-(2-Chloro-4-trifluoromethoxy-phenoxy)-propoxy]-2-ethyl-2,3-dihydro-benzofuran-2-carboxylic acid (source_name) BDBM50171989 (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:BDBM50171989 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50171989 Open - 10.1021/jm050373g PMID: 16107159
PubChem CID11236542 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[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/BDB047356/BDB047356.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047356/BDB047356.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047356/BDB047356.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047356/BDB047356.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047356/BDB047356.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50171989 IC50 >15000 nM Low DOI: 10.1021/jm050373g
PMID: 16107159 		1