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BDBM50586954

E3L061843
Internal ID: BDB061843
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB061843/BDB061843.sdf
Basic Properties
Compound ID
E3L061843
Internal ID
BDB061843
Molecular formula
C27H24F4N2O3S
Molecular weight
532.559000
Exact mass
532.144377
XLogP
5.8831
TPSA
68.1700
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
37 / 4
Activity summary
EC50 unknown 1340.00000000 nM
1 activity record(s) imported
InChIKey
MTALJZKGMWQYHH-UHFFFAOYSA-N
SMILES
CC(c1cccc(F)c1)n1ccc2cc(C(=O)NCc3ccc(CS(C)(=O)=O)cc3C(F)(F)F)ccc21
Aliases
BDBM50586954 (preferred) 1-[1-(3-fluorophenyl)ethyl]-N-[[4-(methylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide (source_name) BDBM50586954 (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:BDBM50586954 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50586954 Open - 10.1021/acs.jmedchem.1c01331 PMID: 34818007
PubChem CID166629020 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(c1cccc(F)c1)n1ccc2cc(C(=O)NCc3ccc(CS(C)(=O)=O)cc3C(F)(F)F)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061843/BDB061843.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061843/BDB061843.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061843/BDB061843.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061843/BDB061843.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061843/BDB061843.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50586954 EC50 1340 nM Low DOI: 10.1021/acs.jmedchem.1c01331
PMID: 34818007 		1