< Back to small molecule database

BDBM50572138

E3L060943
Internal ID: BDB060943
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB060943/BDB060943.sdf
Basic Properties
Compound ID
E3L060943
Internal ID
BDB060943
Molecular formula
C18H20N2O5S
Molecular weight
376.434000
Exact mass
376.109293
XLogP
2.1454
TPSA
112.5700
HBA / HBD
4 / 3
Rotatable bonds
8
Heavy atoms / rings
26 / 2
Activity summary
IC50 unknown 140000.00000000 nM
1 activity record(s) imported
InChIKey
DBMDZEIFUPPLEW-INIZCTEOSA-N
SMILES
Cc1ccc(S(=O)(=O)N[C@@H](CCC(=O)Nc2ccccc2)C(=O)O)cc1
Aliases
BDBM50572138 (preferred) (2S)-5-anilino-2-[(4-methylphenyl)sulfonylamino]-5-oxopentanoic acid (source_name) BDBM50572138 (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:BDBM50572138 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50572138 Open - 10.1016/j.bmc.2021.116368 PMID: 34433102
PubChem CID92299089 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(S(=O)(=O)N[C@@H](CCC(=O)Nc2ccccc2)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060943/BDB060943.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060943/BDB060943.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060943/BDB060943.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060943/BDB060943.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060943/BDB060943.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50572138 IC50 140000 nM Low DOI: 10.1016/j.bmc.2021.116368
PMID: 34433102 		1