< Back to small molecule database

BDBM50535736

E3L059771
Internal ID: BDB059771
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB059771/BDB059771.sdf
Basic Properties
Compound ID
E3L059771
Internal ID
BDB059771
Molecular formula
C30H32N6O5
Molecular weight
556.623000
Exact mass
556.243418
XLogP
4.1156
TPSA
141.9300
HBA / HBD
9 / 1
Rotatable bonds
12
Heavy atoms / rings
41 / 5
Activity summary
EC50 unknown 4210.00000000 nM
1 activity record(s) imported
InChIKey
LXIIFVWGTIEXEF-UHFFFAOYSA-N
SMILES
CCCCc1nc(C)c(Cc2nc(CCOC)no2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
Aliases
BDBM50535736 (preferred) 3-[2-[4-[[2-butyl-5-[[3-(2-methoxyethyl)-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) BDBM50535736 (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:BDBM50535736 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50535736 Open - 10.1016/j.bmcl.2019.06.027 PMID: 31253533
PubChem CID153392707 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCc1nc(C)c(Cc2nc(CCOC)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/BDB059771/BDB059771.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059771/BDB059771.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059771/BDB059771.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059771/BDB059771.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059771/BDB059771.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50535736 EC50 4210 nM Low DOI: 10.1016/j.bmcl.2019.06.027
PMID: 31253533 		1