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BDBM50553526

E3L060423
Internal ID: BDB060423
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB060423/BDB060423.sdf
Basic Properties
Compound ID
E3L060423
Internal ID
BDB060423
Molecular formula
C18H18F3N3O3
Molecular weight
381.354000
Exact mass
381.130026
XLogP
3.4073
TPSA
75.5500
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
YNIAPSNMAZHUHD-UHFFFAOYSA-N
SMILES
Cc1cc(C(=O)O)nc(N2CCC(COc3ccccc3C(F)(F)F)C2)n1
Aliases
BDBM50553526 (preferred) 6-Methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxylic acid (source_name) BDBM50553526 (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:BDBM50553526 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50553526 Open - 10.1021/acs.jmedchem.0c00996 PMID: 32878437
PubChem CID162647737 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C(=O)O)nc(N2CCC(COc3ccccc3C(F)(F)F)C2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060423/BDB060423.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060423/BDB060423.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060423/BDB060423.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060423/BDB060423.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060423/BDB060423.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50553526 IC50 >100000 nM Low DOI: 10.1021/acs.jmedchem.0c00996
PMID: 32878437 		1