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BDBM50508127

E3L058328
Internal ID: BDB058328
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058328/BDB058328.sdf
Basic Properties
Compound ID
E3L058328
Internal ID
BDB058328
Molecular formula
C34H29F4N3O4
Molecular weight
619.615000
Exact mass
619.209419
XLogP
7.0492
TPSA
86.3500
HBA / HBD
4 / 1
Rotatable bonds
11
Heavy atoms / rings
45 / 5
Activity summary
IC50 unknown 21300.00000000 nM
2 activity record(s) imported
InChIKey
YIUSVSPYCXFTHR-UHFFFAOYSA-N
SMILES
CCOc1ccc(-c2ccc(CCCc3nn(-c4ccc(C(F)(F)F)cc4)c(=O)n3-c3ccccc3F)cc2)cc1CC(=O)O
Aliases
BDBM50508127 (preferred) 2-(4-ethoxy-4'-(3-(4-(2-fluorophenyl)-5-oxo-1-(4-(trifluoromethyl)phenyl)-4,5-dihydro-1H-1,2,4-triazol-3-yl)propyl)-[1,1'-biphenyl]-3-yl)acetic acid (source_name) BDBM50508127 (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:BDBM50508127 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50508127 Open - 10.1016/j.bmcl.2018.12.045 PMID: 30594433
PubChem CID91663316 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(-c2ccc(CCCc3nn(-c4ccc(C(F)(F)F)cc4)c(=O)n3-c3ccccc3F)cc2)cc1CC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058328/BDB058328.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058328/BDB058328.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058328/BDB058328.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058328/BDB058328.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058328/BDB058328.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50508127 IC50 21300 nM Low DOI: 10.1016/j.bmcl.2018.12.045
PMID: 30594433 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50508127 IC50 >30000 nM Low DOI: 10.1016/j.bmcl.2018.12.045
PMID: 30594433 		1