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BDBM50389759

E3L054917
Internal ID: BDB054917
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB054917/BDB054917.sdf
Basic Properties
Compound ID
E3L054917
Internal ID
BDB054917
Molecular formula
C19H16FN3O5S2
Molecular weight
449.485000
Exact mass
449.051541
XLogP
3.5331
TPSA
110.4800
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 30200.00000000 nM
1 activity record(s) imported
InChIKey
FQPVDBNCZQKCSP-UHFFFAOYSA-N
SMILES
CN(Cc1cccc(F)c1)C(=O)c1cnc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)s1
Aliases
BDBM50389759 (preferred) N-[(3-fluorophenyl)methyl]-N-methyl-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole-5-carboxamide (source_name) BDBM50389759 (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:BDBM50389759 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50389759 Open - 10.1021/jm201546m PMID: 22324546
PubChem CID70684619 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(Cc1cccc(F)c1)C(=O)c1cnc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054917/BDB054917.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054917/BDB054917.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054917/BDB054917.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054917/BDB054917.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054917/BDB054917.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50389759 IC50 30200 nM Low DOI: 10.1021/jm201546m
PMID: 22324546 		1