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BDBM50346513

E3L053331
Internal ID: BDB053331
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB053331/BDB053331.sdf
Basic Properties
Compound ID
E3L053331
Internal ID
BDB053331
Molecular formula
C32H33F3O5
Molecular weight
554.605000
Exact mass
554.228009
XLogP
7.8093
TPSA
64.9900
HBA / HBD
4 / 1
Rotatable bonds
10
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 1845.00000000 nM
1 activity record(s) imported
InChIKey
FTGQWQSVJNWEEF-UHFFFAOYSA-N
SMILES
CC1(C)C=C(c2cccc(C(F)(F)F)c2)c2ccc(OCCCOc3ccc(CC(C)(C)C(=O)O)cc3)cc2O1
Aliases
BDBM50346513 (preferred) 3-(4-(3-(2,2-dimethyl-4-(3-(trifluoromethyl)phenyl)-2H-chromen-7-yloxy)propoxy)phenyl)-2,2-dimethylpropanoic acid (source_name) BDBM50346513 (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:BDBM50346513 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50346513 Open - 10.1016/j.ejmech.2011.03.040 PMID: 21482446
PubChem CID54584232 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)C=C(c2cccc(C(F)(F)F)c2)c2ccc(OCCCOc3ccc(CC(C)(C)C(=O)O)cc3)cc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053331/BDB053331.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053331/BDB053331.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053331/BDB053331.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053331/BDB053331.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053331/BDB053331.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50346513 IC50 1845 nM Low DOI: 10.1016/j.ejmech.2011.03.040
PMID: 21482446 		1