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BDBM50461063

E3L057097
Internal ID: BDB057097
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057097/BDB057097.sdf
Basic Properties
Compound ID
E3L057097
Internal ID
BDB057097
Molecular formula
C25H36N2O5S2
Molecular weight
508.706000
Exact mass
508.206564
XLogP
4.9412
TPSA
96.7600
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
34 / 3
Activity summary
Kd > 10000.00000000 nM
1 activity record(s) imported
InChIKey
OZSLLZRELNMFLA-XIFFEERXSA-N
SMILES
CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c([S@@](C)(=N)=O)c2)cc1
Aliases
BDBM50461063 (preferred) N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide (source_name) BDBM50461063 (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:BDBM50461063 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50461063 Open - 10.1016/j.bmcl.2018.03.041 PMID: 29571573
PubChem CID121429517 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c([S@@](C)(=N)=O)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057097/BDB057097.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057097/BDB057097.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057097/BDB057097.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057097/BDB057097.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057097/BDB057097.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50461063 Kd >10000 nM Low DOI: 10.1016/j.bmcl.2018.03.041
PMID: 29571573 		1