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BDBM50535735

E3L059770
Internal ID: BDB059770
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB059770/BDB059770.sdf
Basic Properties
Compound ID
E3L059770
Internal ID
BDB059770
Molecular formula
C34H30F2N6O4
Molecular weight
624.648000
Exact mass
624.229660
XLogP
5.7957
TPSA
132.7000
HBA / HBD
8 / 1
Rotatable bonds
11
Heavy atoms / rings
46 / 6
Activity summary
EC50 unknown 1380.00000000 nM
1 activity record(s) imported
InChIKey
XAMMMFLSRWKQCS-UHFFFAOYSA-N
SMILES
CCCCc1nc(C)c(Cc2nc(Cc3cc(F)cc(F)c3)no2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
Aliases
BDBM50535735 (preferred) 3-[2-[4-[[2-butyl-5-[[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (source_name) BDBM50535735 (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:BDBM50535735 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50535735 Open - 10.1016/j.bmcl.2019.06.027 PMID: 31253533
PubChem CID153392749 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCc1nc(C)c(Cc2nc(Cc3cc(F)cc(F)c3)no2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059770/BDB059770.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059770/BDB059770.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059770/BDB059770.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059770/BDB059770.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059770/BDB059770.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50535735 EC50 1380 nM Low DOI: 10.1016/j.bmcl.2019.06.027
PMID: 31253533 		1