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BDBM50172001

E3L047368
Internal ID: BDB047368
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB047368/BDB047368.sdf
Basic Properties
Compound ID
E3L047368
Internal ID
BDB047368
Molecular formula
C21H20ClF3O5
Molecular weight
444.833000
Exact mass
444.095136
XLogP
5.3750
TPSA
64.9900
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
30 / 3
Activity summary
IC50 > 15000.00000000 nM
1 activity record(s) imported
InChIKey
UBQQRAJQIMDDRW-UHFFFAOYSA-N
SMILES
CCC1(C(=O)O)Cc2cc(OCCCOc3ccc(C(F)(F)F)cc3Cl)ccc2O1
Aliases
BDBM50172001 (preferred) 5-[3-(2-Chloro-4-trifluoromethyl-phenoxy)-propoxy]-2-ethyl-2,3-dihydro-benzofuran-2-carboxylic acid (source_name) BDBM50172001 (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:BDBM50172001 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50172001 Open - 10.1021/jm050373g PMID: 16107159
PubChem CID9980930 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1(C(=O)O)Cc2cc(OCCCOc3ccc(C(F)(F)F)cc3Cl)ccc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047368/BDB047368.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047368/BDB047368.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047368/BDB047368.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047368/BDB047368.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047368/BDB047368.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50172001 IC50 >15000 nM Low DOI: 10.1021/jm050373g
PMID: 16107159 		1