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BDBM50535741

E3L059776
Internal ID: BDB059776
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB059776/BDB059776.sdf
Basic Properties
Compound ID
E3L059776
Internal ID
BDB059776
Molecular formula
C34H32N6O4
Molecular weight
588.668000
Exact mass
588.248504
XLogP
5.5175
TPSA
132.7000
HBA / HBD
8 / 1
Rotatable bonds
11
Heavy atoms / rings
44 / 6
Activity summary
EC50 unknown 1750.00000000 nM
1 activity record(s) imported
InChIKey
QSCJQARBOMRQCQ-UHFFFAOYSA-N
SMILES
CCCCc1nc(C)c(Cc2nc(Cc3ccccc3)no2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
Aliases
BDBM50535741 (preferred) 3-[2-[4-[[5-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-butyl-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (source_name) BDBM50535741 (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:BDBM50535741 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50535741 Open - 10.1016/j.bmcl.2019.06.027 PMID: 31253533
PubChem CID153392788 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCc1nc(C)c(Cc2nc(Cc3ccccc3)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/BDB059776/BDB059776.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059776/BDB059776.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059776/BDB059776.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059776/BDB059776.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059776/BDB059776.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50535741 EC50 1750 nM Low DOI: 10.1016/j.bmcl.2019.06.027
PMID: 31253533 		1