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BDBM50586971

E3L061858
Internal ID: BDB061858
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB061858/BDB061858.sdf
Basic Properties
Compound ID
E3L061858
Internal ID
BDB061858
Molecular formula
C25H27F3N2O5S2
Molecular weight
556.628000
Exact mass
556.131349
XLogP
4.5620
TPSA
102.3100
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
37 / 4
Activity summary
EC50 unknown 630.00000000 nM
1 activity record(s) imported
InChIKey
XUEOGRXZNHYDQY-UHFFFAOYSA-N
SMILES
Cc1cc2cc(C(=O)NCc3ccc(CS(=O)(=O)C4CC4)cc3C(F)(F)F)ccc2n1S(=O)(=O)C(C)C
Aliases
BDBM50586971 (preferred) N-[[4-(cyclopropylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]-2-methyl-1-propan-2-ylsulfonylindole-5-carboxamide (source_name) BDBM50586971 (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:BDBM50586971 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50586971 Open - 10.1021/acs.jmedchem.1c01331 PMID: 34818007
PubChem CID166626165 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2cc(C(=O)NCc3ccc(CS(=O)(=O)C4CC4)cc3C(F)(F)F)ccc2n1S(=O)(=O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061858/BDB061858.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061858/BDB061858.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061858/BDB061858.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061858/BDB061858.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061858/BDB061858.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50586971 EC50 630 nM Moderate DOI: 10.1021/acs.jmedchem.1c01331
PMID: 34818007 		1