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Sulindac

E3L045801
Internal ID: BDB045801
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045801/BDB045801.sdf
Basic Properties
Compound ID
E3L045801
Internal ID
BDB045801
Molecular formula
C20H17FO3S
Molecular weight
356.418000
Exact mass
356.088244
XLogP
4.3655
TPSA
60.3600
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
EC50 unknown 22650.00000000 nM
2 activity record(s) imported
InChIKey
MLKXDPUZXIRXEP-MFOYZWKCSA-N
SMILES
CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1
Aliases
BDBM50103504 (preferred) Sulindac (source_name) BDBM50103504 (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:BDBM50103504 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50103504 Open - 10.1016/j.ejmech.2021.113542 PMID: 34118723
PubChem CID1548887 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045801/BDB045801.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045801/BDB045801.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045801/BDB045801.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045801/BDB045801.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045801/BDB045801.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50103504 EC50 22650 nM Low DOI: 10.1016/j.ejmech.2021.113542
PMID: 34118723 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50103504 Kd >100000 nM Low DOI: 10.1016/j.ejmech.2021.113542
PMID: 34118723 		1