< Back to small molecule database

BDBM50614642

E3L063183
Internal ID: BDB063183
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB063183/BDB063183.sdf
Basic Properties
Compound ID
E3L063183
Internal ID
BDB063183
Molecular formula
C27H33F3N2O5
Molecular weight
522.564000
Exact mass
522.234157
XLogP
5.1794
TPSA
71.4700
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
37 / 4
Activity summary
EC50 unknown 3800.00000000 nM
1 activity record(s) imported
InChIKey
SGWOUDFBKVSCMD-VNRYTLISSA-N
SMILES
CCOc1ccc(F)c(N2CC[C@@H](Oc3ccc(N4C[C@H](OC(F)F)C[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c1
Aliases
BDBM50614642 (preferred) 2-[(2R,4R)-4-(difluoromethoxy)-1-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid (source_name) BDBM50614642 (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:BDBM50614642 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50614642 Open - 10.7270/Q26W9GCK PMID: 37030194
PubChem CID171352410 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(F)c(N2CC[C@@H](Oc3ccc(N4C[C@H](OC(F)F)C[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063183/BDB063183.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063183/BDB063183.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063183/BDB063183.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063183/BDB063183.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063183/BDB063183.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50614642 EC50 3800 nM Low DOI: 10.7270/Q26W9GCK
PMID: 37030194 		1