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BDBM50268271

E3L050469
Internal ID: BDB050469
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050469/BDB050469.sdf
Basic Properties
Compound ID
E3L050469
Internal ID
BDB050469
Molecular formula
C28H24F3NO6
Molecular weight
527.495000
Exact mass
527.155572
XLogP
5.9881
TPSA
86.9900
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 1.00000000 nM
2 activity record(s) imported
InChIKey
FNFJGCIYIRZSBN-KRWDZBQOSA-N
SMILES
COc1ccc(C(=O)c2c(C)n(Cc3cccc(O[C@@H](C)C(=O)O)c3)c3cc(OC(F)(F)F)ccc23)cc1
Aliases
BDBM50268271 (preferred) (S)-2-(3-((3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)-1H-indol-1-yl)methyl)phenoxy)propanoic acid (source_name) BDBM50268271 (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:BDBM50268271 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50268271 Open - 10.1021/jm900097m PMID: 19507861
PubChem CID44583199 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)c2c(C)n(Cc3cccc(O[C@@H](C)C(=O)O)c3)c3cc(OC(F)(F)F)ccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050469/BDB050469.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050469/BDB050469.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050469/BDB050469.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050469/BDB050469.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050469/BDB050469.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50268271 IC50 1 nM Very high DOI: 10.1021/jm900097m
PMID: 19507861 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50268271 EC50 1 nM Very high DOI: 10.1021/jm900097m
PMID: 19507861 		1