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BDBM50586959

E3L061848
Internal ID: BDB061848
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB061848/BDB061848.sdf
Basic Properties
Compound ID
E3L061848
Internal ID
BDB061848
Molecular formula
C23H23F3N2O3S
Molecular weight
464.509000
Exact mass
464.138148
XLogP
4.6872
TPSA
68.1700
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
EC50 unknown 440.00000000 nM
1 activity record(s) imported
InChIKey
OWZKUWWXZBPLCH-UHFFFAOYSA-N
SMILES
CCn1ccc2cc(C(=O)NCc3ccc(CS(=O)(=O)C4CC4)cc3C(F)(F)F)ccc21
Aliases
BDBM50586959 (preferred) N-[[4-(cyclopropylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]-1-ethylindole-5-carboxamide (source_name) BDBM50586959 (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:BDBM50586959 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50586959 Open - 10.1021/acs.jmedchem.1c01331 PMID: 34818007
PubChem CID166632458 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1ccc2cc(C(=O)NCc3ccc(CS(=O)(=O)C4CC4)cc3C(F)(F)F)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061848/BDB061848.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061848/BDB061848.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061848/BDB061848.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061848/BDB061848.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061848/BDB061848.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50586959 EC50 440 nM Moderate DOI: 10.1021/acs.jmedchem.1c01331
PMID: 34818007 		1