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BDBM50193739

E3L048019
Internal ID: BDB048019
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048019/BDB048019.sdf
Basic Properties
Compound ID
E3L048019
Internal ID
BDB048019
Molecular formula
C21H14ClF3N2O3S2
Molecular weight
498.935000
Exact mass
498.008647
XLogP
5.5420
TPSA
68.1700
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 80.00000000 nM
1 activity record(s) imported
InChIKey
ZRPUUOXOGLOCQT-UHFFFAOYSA-N
SMILES
O=C(NS(=O)(=O)c1ccc(Cl)s1)c1cc2ccccc2n1Cc1cccc(C(F)(F)F)c1
Aliases
BDBM50193739 (preferred) 1-(3-(trifluoromethyl)benzyl)-N-(5-chlorothiophen-2-ylsulfonyl)-1H-indole-2-carboxamide (source_name) BDBM50193739 (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:BDBM50193739 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50193739 Open - 10.1016/j.bmcl.2006.08.003 PMID: 16919947
PubChem CID44419357 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NS(=O)(=O)c1ccc(Cl)s1)c1cc2ccccc2n1Cc1cccc(C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048019/BDB048019.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048019/BDB048019.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048019/BDB048019.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048019/BDB048019.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048019/BDB048019.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50193739 IC50 80 nM High DOI: 10.1016/j.bmcl.2006.08.003
PMID: 16919947 		1