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BDBM50546863

E3L060113
Internal ID: BDB060113
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB060113/BDB060113.sdf
Basic Properties
Compound ID
E3L060113
Internal ID
BDB060113
Molecular formula
C17H12F3N3O2S
Molecular weight
379.363000
Exact mass
379.060232
XLogP
5.0149
TPSA
70.8900
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
EC50 unknown 2200.00000000 nM
1 activity record(s) imported
InChIKey
VFLGCPLWJDMTRY-GHVJWSGMSA-N
SMILES
O=C1NC(=O)C(Cc2ccc(/N=N/c3ccc(C(F)(F)F)cc3)cc2)S1
Aliases
BDBM50546863 (preferred) BDBM50546863 (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:BDBM50546863 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50546863 Open - 10.1021/acs.jmedchem.0c00654 PMID: 32886507
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(=O)C(Cc2ccc(/N=N/c3ccc(C(F)(F)F)cc3)cc2)S1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060113/BDB060113.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060113/BDB060113.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060113/BDB060113.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060113/BDB060113.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060113/BDB060113.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50546863 EC50 2200 nM Low DOI: 10.1021/acs.jmedchem.0c00654
PMID: 32886507 		1