< Back to small molecule database

BDBM50614655

E3L063196
Internal ID: BDB063196
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB063196/BDB063196.sdf
Basic Properties
Compound ID
E3L063196
Internal ID
BDB063196
Molecular formula
C31H43FN2O6
Molecular weight
558.691000
Exact mass
558.310515
XLogP
5.2393
TPSA
80.7000
HBA / HBD
7 / 1
Rotatable bonds
13
Heavy atoms / rings
40 / 4
Activity summary
EC50 > 47000.00000000 nM
1 activity record(s) imported
InChIKey
NZLOVHNRCBOONY-FTYUDISHSA-N
SMILES
CCOc1ccc(F)c(N2CC[C@@H](Oc3ccc(N4C[C@H](OCCCOC)[C@@H](C)[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c1
Aliases
BDBM50614655 (preferred) 2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid (source_name) BDBM50614655 (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:BDBM50614655 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50614655 Open - 10.7270/Q26W9GCK PMID: 37030194
PubChem CID171354620 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](OCCCOC)[C@@H](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/BDB063196/BDB063196.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063196/BDB063196.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063196/BDB063196.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063196/BDB063196.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063196/BDB063196.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50614655 EC50 >47000 nM Low DOI: 10.7270/Q26W9GCK
PMID: 37030194 		1