< Back to small molecule database

BDBM50614645

E3L063186
Internal ID: BDB063186
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB063186/BDB063186.sdf
Basic Properties
Compound ID
E3L063186
Internal ID
BDB063186
Molecular formula
C28H37FN2O4
Molecular weight
484.612000
Exact mass
484.273736
XLogP
5.5978
TPSA
62.2400
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
EC50 > 48000.00000000 nM
1 activity record(s) imported
InChIKey
HJSFLAWFGNKFEC-BNIKKZEQSA-N
SMILES
CCOc1ccc(F)c(N2CC[C@@H](Oc3ccc(N4CC(C)(C)C[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c1
Aliases
BDBM50614645 (preferred) 2-[(2R)-1-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4,4-dimethylpyrrolidin-2-yl]acetic acid (source_name) BDBM50614645 (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:BDBM50614645 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50614645 Open - 10.7270/Q26W9GCK PMID: 37030194
PubChem CID171350412 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(N4CC(C)(C)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/BDB063186/BDB063186.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063186/BDB063186.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063186/BDB063186.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063186/BDB063186.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063186/BDB063186.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50614645 EC50 >48000 nM Low DOI: 10.7270/Q26W9GCK
PMID: 37030194 		1