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BDBM50563863

E3L060697
Internal ID: BDB060697
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB060697/BDB060697.sdf
Basic Properties
Compound ID
E3L060697
Internal ID
BDB060697
Molecular formula
C31H33NO3S
Molecular weight
499.676000
Exact mass
499.218115
XLogP
6.3887
TPSA
49.7700
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 5
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
LGIUHWQDGPFXSG-VWLOTQADSA-N
SMILES
CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CCc5ccccc54)CC3)s2)cc1
Aliases
BDBM50563863 (preferred) (3S)-3-[4-[[5-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)thiophen-2-yl]methoxy]phenyl]hex-4-ynoic acid (source_name) BDBM50563863 (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:BDBM50563863 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50563863 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50563863 Open - 10.1021/acs.jmedchem.6b00892 PMID: 27749056
PubChem CID68194743 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(OCc2ccc(CN3CCC4(CCc5ccccc54)CC3)s2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060697/BDB060697.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060697/BDB060697.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060697/BDB060697.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060697/BDB060697.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060697/BDB060697.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50563863 EC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.6b00892
PMID: 27749056 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50563863 EC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.6b00892
PMID: 27749056 		1