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BDBM50614647

E3L063188
Internal ID: BDB063188
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB063188/BDB063188.sdf
Basic Properties
Compound ID
E3L063188
Internal ID
BDB063188
Molecular formula
C26H31ClF3N3O4
Molecular weight
541.998000
Exact mass
541.195519
XLogP
5.5153
TPSA
75.1300
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
37 / 4
Activity summary
EC50 > 48000.00000000 nM
1 activity record(s) imported
InChIKey
DVBKNRBBPCQEMF-HVTCLMGNSA-N
SMILES
COc1cc(N2CC[C@@H](Oc3ccc(N4C[C@H](C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c(Cl)cn1
Aliases
BDBM50614647 (preferred) 2-[(2S,3R,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid (source_name) BDBM50614647 (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:BDBM50614647 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50614647 Open - 10.7270/Q26W9GCK PMID: 37030194
PubChem CID171355241 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](C(F)(F)F)[C@@H](C)[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/BDB063188/BDB063188.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063188/BDB063188.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063188/BDB063188.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063188/BDB063188.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063188/BDB063188.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50614647 EC50 >48000 nM Low DOI: 10.7270/Q26W9GCK
PMID: 37030194 		1