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BDBM50508110

E3L058313
Internal ID: BDB058313
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058313/BDB058313.sdf
Basic Properties
Compound ID
E3L058313
Internal ID
BDB058313
Molecular formula
C32H39N5O2S
Molecular weight
557.764000
Exact mass
557.282446
XLogP
6.8246
TPSA
77.7300
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
40 / 5
Activity summary
EC50 unknown 3100.00000000 nM
1 activity record(s) imported
InChIKey
BFLRUGGONDZDFO-UHFFFAOYSA-N
SMILES
CCCCC1=NC(C(C)C)=C(CC(=S)N2CCCC2)CN1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
Aliases
BDBM50508110 (preferred) 3-[2-[4-[[2-butyl-6-propan-2-yl-5-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)-4H-pyrimidin-3-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (source_name) BDBM50508110 (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:BDBM50508110 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50508110 Open - 10.1016/j.bmcl.2018.12.043 PMID: 30594432
PubChem CID155517399 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC1=NC(C(C)C)=C(CC(=S)N2CCCC2)CN1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058313/BDB058313.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058313/BDB058313.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058313/BDB058313.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058313/BDB058313.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058313/BDB058313.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50508110 EC50 3100 nM Low DOI: 10.1016/j.bmcl.2018.12.043
PMID: 30594432 		1