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BDBM50135453

E3L046460
Internal ID: BDB046460
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046460/BDB046460.sdf
Basic Properties
Compound ID
E3L046460
Internal ID
BDB046460
Molecular formula
C24H26F2O3S
Molecular weight
432.532000
Exact mass
432.157072
XLogP
7.1728
TPSA
46.5300
HBA / HBD
3 / 1
Rotatable bonds
9
Heavy atoms / rings
30 / 2
Activity summary
EC50 unknown 4.70000000 nM
2 activity record(s) imported
InChIKey
DVYKPLHNGRWMAH-JCBBLABWSA-N
SMILES
C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2cccs2)cc(C(C)C)c1OCC(F)F
Aliases
BDBM50135453 (preferred) (2E,4E,6Z)-7-[2-(2,2-Difluoro-ethoxy)-3-isopropyl-5-thiophen-2-yl-phenyl]-3-methyl-octa-2,4,6-trienoic acid (source_name) BDBM50135453 (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:BDBM50135453 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50135453 Open - 10.1016/j.bmcl.2003.08.048 PMID: 14592510
PubChem CID44353336 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2cccs2)cc(C(C)C)c1OCC(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046460/BDB046460.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046460/BDB046460.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046460/BDB046460.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046460/BDB046460.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046460/BDB046460.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50135453 EC50 15 nM High DOI: 10.1016/j.bmcl.2003.08.048
PMID: 14592510 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50135453 EC50 4.7 nM Very high DOI: 10.1016/j.bmcl.2003.08.048
PMID: 14592510 		1