< Back to small molecule database

BDBM50614650

E3L063191
Internal ID: BDB063191
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB063191/BDB063191.sdf
Basic Properties
Compound ID
E3L063191
Internal ID
BDB063191
Molecular formula
C25H31ClFN3O5
Molecular weight
507.990000
Exact mass
507.193627
XLogP
4.0538
TPSA
84.3600
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
EC50 > 48000.00000000 nM
1 activity record(s) imported
InChIKey
GOIBKNSIPDPUKI-CEWBVGSFSA-N
SMILES
COc1cc(N2CC[C@@H](Oc3ccc(N4C[C@H](F)[C@@H](OC)[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c(Cl)cn1
Aliases
BDBM50614650 (preferred) 2-[(2S,3S,4S)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-fluoro-3-methoxypyrrolidin-2-yl]acetic acid (source_name) BDBM50614650 (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:BDBM50614650 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50614650 Open - 10.7270/Q26W9GCK PMID: 37030194
PubChem CID171346699 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(N2CC[C@@H](Oc3ccc(N4C[C@H](F)[C@@H](OC)[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c(Cl)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063191/BDB063191.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063191/BDB063191.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063191/BDB063191.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063191/BDB063191.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063191/BDB063191.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50614650 EC50 >48000 nM Low DOI: 10.7270/Q26W9GCK
PMID: 37030194 		1