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BDBM50530344

E3L059528
Internal ID: BDB059528
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB059528/BDB059528.sdf
Basic Properties
Compound ID
E3L059528
Internal ID
BDB059528
Molecular formula
C18H18F3N3O3
Molecular weight
381.354000
Exact mass
381.130026
XLogP
3.6055
TPSA
75.5500
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
Kd unknown 950.00000000 nM
2 activity record(s) imported
InChIKey
YMSJOQCCWIPKGF-UHFFFAOYSA-N
SMILES
CN(c1cc(C(F)(F)F)nc(OCCC(=O)O)n1)c1cccc2c1CCC2
Aliases
BDBM50530344 (preferred) 3-[4-[2,3-dihydro-1H-inden-4-yl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxypropanoic acid (source_name) BDBM50530344 (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:BDBM50530344 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50530344 Open - 10.1021/acs.jmedchem.8b01848 PMID: 30702885
PubChem CID155557691 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(c1cc(C(F)(F)F)nc(OCCC(=O)O)n1)c1cccc2c1CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059528/BDB059528.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059528/BDB059528.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059528/BDB059528.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059528/BDB059528.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059528/BDB059528.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50530344 Kd 950 nM Moderate DOI: 10.1021/acs.jmedchem.8b01848
PMID: 30702885 		2 source records