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BDBM50389767

E3L054925
Internal ID: BDB054925
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB054925/BDB054925.sdf
Basic Properties
Compound ID
E3L054925
Internal ID
BDB054925
Molecular formula
C22H24F3N3O5S2
Molecular weight
531.578000
Exact mass
531.110948
XLogP
5.1814
TPSA
110.4800
HBA / HBD
7 / 0
Rotatable bonds
4
Heavy atoms / rings
35 / 4
Activity summary
IC50 > 60000.00000000 nM
1 activity record(s) imported
InChIKey
JTUQQNGPPZILDJ-UHFFFAOYSA-N
SMILES
CC1(C)CC2CC(C)(CN2C(=O)c2sc(-c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)nc2C(F)(F)F)C1
Aliases
BDBM50389767 (preferred) [2-(4-Methylsulfonyl-3-nitrophenyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (source_name) BDBM50389767 (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:BDBM50389767 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50389767 Open - 10.1021/jm201546m PMID: 22324546
PubChem CID70682537 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CC2CC(C)(CN2C(=O)c2sc(-c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)nc2C(F)(F)F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054925/BDB054925.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054925/BDB054925.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054925/BDB054925.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054925/BDB054925.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054925/BDB054925.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50389767 IC50 >60000 nM Low DOI: 10.1021/jm201546m
PMID: 22324546 		1