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BDBM50389765

E3L054923
Internal ID: BDB054923
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB054923/BDB054923.sdf
Basic Properties
Compound ID
E3L054923
Internal ID
BDB054923
Molecular formula
C21H23N3O5S2
Molecular weight
461.565000
Exact mass
461.107913
XLogP
3.8204
TPSA
119.2700
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 6
Activity summary
IC50 > 60000.00000000 nM
1 activity record(s) imported
InChIKey
RJBHRIIEYCYSRK-UHFFFAOYSA-N
SMILES
CS(=O)(=O)c1ccc(-c2ncc(C(=O)NC34CC5CC(CC(C5)C3)C4)s2)cc1[N+](=O)[O-]
Aliases
BDBM50389765 (preferred) N-(1-adamantyl)-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole-5-carboxamide (source_name) BDBM50389765 (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:BDBM50389765 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50389765 Open - 10.1021/jm201546m PMID: 22324546
PubChem CID70684617 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)c1ccc(-c2ncc(C(=O)NC34CC5CC(CC(C5)C3)C4)s2)cc1[N+](=O)[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054923/BDB054923.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054923/BDB054923.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054923/BDB054923.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054923/BDB054923.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054923/BDB054923.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50389765 IC50 >60000 nM Low DOI: 10.1021/jm201546m
PMID: 22324546 		1