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BDBM50467131

E3L057346
Internal ID: BDB057346
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057346/BDB057346.sdf
Basic Properties
Compound ID
E3L057346
Internal ID
BDB057346
Molecular formula
C32H37N5O3S
Molecular weight
571.747000
Exact mass
571.261711
XLogP
5.7336
TPSA
97.0200
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
41 / 5
Activity summary
EC50 unknown 3100.00000000 nM
1 activity record(s) imported
InChIKey
CCPJHWPUGFTSMB-UHFFFAOYSA-N
SMILES
CCCCc1nc(C(C)C)c(CC(=S)N2CCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
Aliases
BDBM50467131 (preferred) 3-[2-[4-[[2-butyl-6-oxo-4-propan-2-yl-5-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)pyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (source_name) BDBM50467131 (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:BDBM50467131 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50467131 Open - 10.1016/j.bmcl.2018.08.036 PMID: 30177375
PubChem CID142533975 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCc1nc(C(C)C)c(CC(=S)N2CCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057346/BDB057346.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057346/BDB057346.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057346/BDB057346.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057346/BDB057346.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057346/BDB057346.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50467131 EC50 3100 nM Low DOI: 10.1016/j.bmcl.2018.08.036
PMID: 30177375 		1