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BDBM50019085

E3L044021
Internal ID: BDB044021
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB044021/BDB044021.sdf
Basic Properties
Compound ID
E3L044021
Internal ID
BDB044021
Molecular formula
C22H22O3S
Molecular weight
366.482000
Exact mass
366.128966
XLogP
5.6281
TPSA
46.5300
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
26 / 3
Activity summary
EC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
URSOBHRUTRGXRS-UHFFFAOYSA-N
SMILES
Cc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)s2)c1
Aliases
BDBM50019085 (preferred) 3-[5-[[3-(2,6-Dimethylphenyl)phenyl]methoxy]thiophen-2-yl]propanoic acid (source_name) BDBM50019085 (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:BDBM50019085 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50019085 Open - 10.1021/acs.jmedchem.6b01357 PMID: 28277660
PubChem CID90644288 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)s2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044021/BDB044021.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044021/BDB044021.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044021/BDB044021.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044021/BDB044021.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044021/BDB044021.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50019085 EC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.6b01357
PMID: 28277660 		1