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BDBM50586956

E3L061845
Internal ID: BDB061845
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB061845/BDB061845.sdf
Basic Properties
Compound ID
E3L061845
Internal ID
BDB061845
Molecular formula
C25H20F4N2O5S2
Molecular weight
568.570000
Exact mass
568.074977
XLogP
4.5108
TPSA
102.3100
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
38 / 4
Activity summary
EC50 unknown 660.00000000 nM
3 activity record(s) imported
InChIKey
RJGNSMAVUQZRFP-UHFFFAOYSA-N
SMILES
CS(=O)(=O)Cc1ccc(CNC(=O)c2ccc3c(ccn3S(=O)(=O)c3cccc(F)c3)c2)c(C(F)(F)F)c1
Aliases
BDBM50586956 (preferred) 1-(3-fluorophenyl)sulfonyl-N-[[4-(methylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide (source_name) BDBM50586956 (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:BDBM50586956 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50586956 Open - 10.1021/acs.jmedchem.1c01331 PMID: 34818007
PubChem CID166626004 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)Cc1ccc(CNC(=O)c2ccc3c(ccn3S(=O)(=O)c3cccc(F)c3)c2)c(C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061845/BDB061845.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061845/BDB061845.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061845/BDB061845.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061845/BDB061845.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061845/BDB061845.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50586956 IC50 840 nM Moderate DOI: 10.1021/acs.jmedchem.1c01331
PMID: 34818007 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50586956 EC50 900 nM Moderate DOI: 10.1021/acs.jmedchem.1c01331
PMID: 34818007 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50586956 EC50 660 nM Moderate DOI: 10.1021/acs.jmedchem.1c01331
PMID: 34818007 		1