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BDBM50614639

E3L063180
Internal ID: BDB063180
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB063180/BDB063180.sdf
Basic Properties
Compound ID
E3L063180
Internal ID
BDB063180
Molecular formula
C24H29FN2O4
Molecular weight
428.504000
Exact mass
428.211136
XLogP
4.3256
TPSA
62.2400
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
EC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
OPHAPZIKCGUXLJ-SFHVURJKSA-N
SMILES
COc1ccc(F)c(N2CCC(Oc3ccc(N4CCC[C@H]4CC(=O)O)cc3)CC2)c1
Aliases
BDBM50614639 (preferred) 2-[(2S)-1-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid (source_name) BDBM50614639 (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:BDBM50614639 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50614639 Open - 10.7270/Q26W9GCK PMID: 37030194
PubChem CID90175499 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(F)c(N2CCC(Oc3ccc(N4CCC[C@H]4CC(=O)O)cc3)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063180/BDB063180.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063180/BDB063180.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063180/BDB063180.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063180/BDB063180.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063180/BDB063180.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50614639 EC50 >50000 nM Low DOI: 10.7270/Q26W9GCK
PMID: 37030194 		1