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BDBM50217321

E3L048800
Internal ID: BDB048800
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048800/BDB048800.sdf
Basic Properties
Compound ID
E3L048800
Internal ID
BDB048800
Molecular formula
C25H23NO2
Molecular weight
369.464000
Exact mass
369.172879
XLogP
5.2576
TPSA
42.2300
HBA / HBD
1 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
Ki unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
WZQIEDOAGLXZGR-UHFFFAOYSA-N
SMILES
Cn1c(-c2ccccc2)c(CCc2ccccc2)c2cc(CC(=O)O)ccc21
Aliases
BDBM50217321 (preferred) 2-[1-Methyl-2-phenyl-3-(2-phenylethyl)indol-5-yl]acetic acid (source_name) BDBM50217321 (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:BDBM50217321 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50217321 Open - 10.1016/s0960-894x(99)00603-4 PMID: 10612594
PubChem CID44341140 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(-c2ccccc2)c(CCc2ccccc2)c2cc(CC(=O)O)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048800/BDB048800.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048800/BDB048800.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048800/BDB048800.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048800/BDB048800.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048800/BDB048800.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50217321 EC50 5623 nM Low DOI: 10.1016/s0960-894x(99)00603-4
PMID: 10612594 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50217321 Ki 550 nM Moderate DOI: 10.1016/s0960-894x(99)00603-4
PMID: 10612594 		1