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2-(2-phenyl-3-propyl-1H-indol-5-yl)acetic acid

E3L048807
Internal ID: BDB048807
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048807/BDB048807.sdf
Basic Properties
Compound ID
E3L048807
Internal ID
BDB048807
Molecular formula
C19H19NO2
Molecular weight
293.366000
Exact mass
293.141579
XLogP
4.4145
TPSA
53.0900
HBA / HBD
1 / 2
Rotatable bonds
5
Heavy atoms / rings
22 / 3
Activity summary
Ki unknown 3890.00000000 nM
2 activity record(s) imported
InChIKey
KTUCGDFKCLFWOU-UHFFFAOYSA-N
SMILES
CCCc1c(-c2ccccc2)[nH]c2ccc(CC(=O)O)cc12
Aliases
BDBM50217328 (preferred) 2-(2-phenyl-3-propyl-1H-indol-5-yl)acetic acid (source_name) BDBM50217328 (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:BDBM50217328 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50217328 Open - 10.1016/s0960-894x(99)00603-4 PMID: 10612594
PubChem CID9796107 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1c(-c2ccccc2)[nH]c2ccc(CC(=O)O)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048807/BDB048807.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048807/BDB048807.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048807/BDB048807.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048807/BDB048807.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048807/BDB048807.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50217328 EC50 7079 nM Low DOI: 10.1016/s0960-894x(99)00603-4
PMID: 10612594 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50217328 Ki 3890 nM Low DOI: 10.1016/s0960-894x(99)00603-4
PMID: 10612594 		1