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BDBM50586957

E3L061846
Internal ID: BDB061846
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB061846/BDB061846.sdf
Basic Properties
Compound ID
E3L061846
Internal ID
BDB061846
Molecular formula
C21H19F3N2O3S
Molecular weight
436.455000
Exact mass
436.106848
XLogP
4.1939
TPSA
79.0300
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
EC50 unknown 1480.00000000 nM
1 activity record(s) imported
InChIKey
NHUBZKOKSPABBB-UHFFFAOYSA-N
SMILES
O=C(NCc1ccc(CS(=O)(=O)C2CC2)cc1C(F)(F)F)c1ccc2[nH]ccc2c1
Aliases
BDBM50586957 (preferred) N-[[4-(cyclopropylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxamide (source_name) BDBM50586957 (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:BDBM50586957 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50586957 Open - 10.1021/acs.jmedchem.1c01331 PMID: 34818007
PubChem CID166625835 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1ccc(CS(=O)(=O)C2CC2)cc1C(F)(F)F)c1ccc2[nH]ccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061846/BDB061846.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061846/BDB061846.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061846/BDB061846.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061846/BDB061846.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061846/BDB061846.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50586957 EC50 1480 nM Low DOI: 10.1021/acs.jmedchem.1c01331
PMID: 34818007 		1