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BDBM50236692

E3L049306
Internal ID: BDB049306
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB049306/BDB049306.sdf
Basic Properties
Compound ID
E3L049306
Internal ID
BDB049306
Molecular formula
C29H32O6S2
Molecular weight
540.703000
Exact mass
540.164031
XLogP
6.0060
TPSA
89.9000
HBA / HBD
6 / 1
Rotatable bonds
12
Heavy atoms / rings
37 / 3
Activity summary
EC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
UVWVLVQOGNGGEO-QHCPKHFHSA-N
SMILES
CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(-c3c(C)cc(OCCCS(C)(=O)=O)cc3C)c2)s1
Aliases
BDBM50236692 (preferred) (3R)-3-[5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]thiophen-2-yl]hex-4-ynoic acid (source_name) BDBM50236692 (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:BDBM50236692 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50236692 Open - 10.1021/acs.jmedchem.6b01357 PMID: 28277660
PubChem CID137634330 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(-c3c(C)cc(OCCCS(C)(=O)=O)cc3C)c2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049306/BDB049306.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049306/BDB049306.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049306/BDB049306.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049306/BDB049306.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049306/BDB049306.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50236692 EC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.6b01357
PMID: 28277660 		1