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BDBM50179840

E3L047715
Internal ID: BDB047715
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB047715/BDB047715.sdf
Basic Properties
Compound ID
E3L047715
Internal ID
BDB047715
Molecular formula
C23H26ClF3O4
Molecular weight
458.904000
Exact mass
458.147172
XLogP
6.3361
TPSA
55.7600
HBA / HBD
3 / 1
Rotatable bonds
11
Heavy atoms / rings
31 / 2
Activity summary
IC50 > 6000.00000000 nM
1 activity record(s) imported
InChIKey
ACTSIVLHZCAAMO-QFIPXVFZSA-N
SMILES
CC[C@@](C)(Cc1ccc(OCCCOc2ccc(CC(F)(F)F)cc2Cl)cc1)C(=O)O
Aliases
BDBM50179840 (preferred) (S)-2-(4-(3-(2-chloro-4-(2,2,2-trifluoroethyl)phenoxy)propoxy)benzyl)-2-methylbutanoic acid (source_name) BDBM50179840 (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:BDBM50179840 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50179840 Open - 10.1016/j.bmcl.2005.12.022 PMID: 16384704
PubChem CID44409279 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@](C)(Cc1ccc(OCCCOc2ccc(CC(F)(F)F)cc2Cl)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047715/BDB047715.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047715/BDB047715.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047715/BDB047715.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047715/BDB047715.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047715/BDB047715.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50179840 IC50 >6000 nM Low DOI: 10.1016/j.bmcl.2005.12.022
PMID: 16384704 		1