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BDBM50517212

E3L058826
Internal ID: BDB058826
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058826/BDB058826.sdf
Basic Properties
Compound ID
E3L058826
Internal ID
BDB058826
Molecular formula
C33H29F6NO6
Molecular weight
649.584000
Exact mass
649.189907
XLogP
8.9770
TPSA
87.1100
HBA / HBD
6 / 1
Rotatable bonds
13
Heavy atoms / rings
46 / 4
Activity summary
IC50 unknown 1900.00000000 nM
1 activity record(s) imported
InChIKey
GHQQDHZMNHZVNP-PXLXIMEGSA-N
SMILES
CCCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCc1ccc(OC(F)(F)F)cc1)C(=O)O
Aliases
BDBM50517212 (preferred) (2E)-2-[[5-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylidene]hexanoic acid (source_name) BDBM50517212 (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:BDBM50517212 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50517212 Open - 10.1016/j.bmc.2019.115082 PMID: 31548084
PubChem CID155529997 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCc1ccc(OC(F)(F)F)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058826/BDB058826.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058826/BDB058826.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058826/BDB058826.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058826/BDB058826.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058826/BDB058826.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50517212 IC50 1900 nM Low DOI: 10.1016/j.bmc.2019.115082
PMID: 31548084 		1