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BDBM50614641

E3L063182
Internal ID: BDB063182
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB063182/BDB063182.sdf
Basic Properties
Compound ID
E3L063182
Internal ID
BDB063182
Molecular formula
C27H35FN2O5
Molecular weight
486.584000
Exact mass
486.253000
XLogP
4.5866
TPSA
71.4700
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
35 / 4
Activity summary
EC50 unknown 12000.00000000 nM
1 activity record(s) imported
InChIKey
ZIQABFNYIRETPN-GPDRCSLYSA-N
SMILES
CCOc1ccc(F)c(N2CC[C@@H](Oc3ccc(N4C[C@H](OC)C[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c1
Aliases
BDBM50614641 (preferred) 2-[(2R,4R)-1-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid (source_name) BDBM50614641 (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:BDBM50614641 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50614641 Open - 10.7270/Q26W9GCK PMID: 37030194
PubChem CID171357267 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)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/BDB063182/BDB063182.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063182/BDB063182.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063182/BDB063182.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063182/BDB063182.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063182/BDB063182.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50614641 EC50 12000 nM Low DOI: 10.7270/Q26W9GCK
PMID: 37030194 		1