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BDBM50062731

E3L045153
Internal ID: BDB045153
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045153/BDB045153.sdf
Basic Properties
Compound ID
E3L045153
Internal ID
BDB045153
Molecular formula
C30H25F9O4
Molecular weight
620.508000
Exact mass
620.160913
XLogP
9.5592
TPSA
55.7600
HBA / HBD
3 / 1
Rotatable bonds
11
Heavy atoms / rings
43 / 3
Activity summary
EC50 unknown 4640.00000000 nM
1 activity record(s) imported
InChIKey
JJTWGKMJWUIUPQ-DEDYPNTBSA-N
SMILES
CCCC/C(=C\c1cc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
Aliases
BDBM50062731 (preferred) (2E)-2-[[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid (source_name) BDBM50062731 (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:BDBM50062731 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50062731 Open - 10.1016/j.bmcl.2014.12.073 PMID: 25575659
PubChem CID118726945 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC/C(=C\c1cc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045153/BDB045153.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045153/BDB045153.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045153/BDB045153.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045153/BDB045153.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045153/BDB045153.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50062731 EC50 4640 nM Low DOI: 10.1016/j.bmcl.2014.12.073
PMID: 25575659 		1