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Indomethacin

E3L000246
Internal ID: BDB000246
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB000246/BDB000246.sdf
Basic Properties
Compound ID
E3L000246
Internal ID
BDB000246
Molecular formula
C19H16ClNO4
Molecular weight
357.793000
Exact mass
357.076786
XLogP
3.9273
TPSA
68.5300
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
EC50 unknown 50000.00000000 nM
1 activity record(s) imported
InChIKey
CGIGDMFJXJATDK-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
Aliases
BDBM17638 (preferred) Indomethacin (source_name) BDBM17638 (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:BDBM17638 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM17638 Open - 10.1021/np050397q PMID: 16643023
PubChem CID3715 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000246/BDB000246.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000246/BDB000246.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000246/BDB000246.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000246/BDB000246.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000246/BDB000246.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM17638 EC50 50000 nM Low DOI: 10.1021/np050397q
PMID: 16643023 		1