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BDBM50135462

E3L046469
Internal ID: BDB046469
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046469/BDB046469.sdf
Basic Properties
Compound ID
E3L046469
Internal ID
BDB046469
Molecular formula
C26H27F3O3
Molecular weight
444.493000
Exact mass
444.191229
XLogP
7.2504
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
9
Heavy atoms / rings
32 / 2
Activity summary
EC50 unknown 0.80000000 nM
2 activity record(s) imported
InChIKey
PSKQZFWERLNHPW-WBDHESBHSA-N
SMILES
C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2cccc(F)c2)cc(C(C)C)c1OCC(F)F
Aliases
BDBM50135462 (preferred) BDBM50135462 (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:BDBM50135462 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50135462 Open - 10.1016/j.bmcl.2003.08.048 PMID: 14592510
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(-c2cccc(F)c2)cc(C(C)C)c1OCC(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046469/BDB046469.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046469/BDB046469.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046469/BDB046469.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046469/BDB046469.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046469/BDB046469.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50135462 EC50 36 nM High DOI: 10.1016/j.bmcl.2003.08.048
PMID: 14592510 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50135462 EC50 0.8 nM Very high DOI: 10.1016/j.bmcl.2003.08.048
PMID: 14592510 		1