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BDBM50217325

E3L048804
Internal ID: BDB048804
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048804/BDB048804.sdf
Basic Properties
Compound ID
E3L048804
Internal ID
BDB048804
Molecular formula
C25H23NO3
Molecular weight
385.463000
Exact mass
385.167794
XLogP
5.0939
TPSA
51.4600
HBA / HBD
2 / 1
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
Ki unknown 214.00000000 nM
2 activity record(s) imported
InChIKey
VTDXYMJBZWZUKX-UHFFFAOYSA-N
SMILES
Cn1c(-c2ccccc2)c(CCc2ccccc2)c2cc(OCC(=O)O)ccc21
Aliases
BDBM50217325 (preferred) 2-[1-Methyl-2-phenyl-3-(2-phenylethyl)indol-5-yl]oxyacetic acid (source_name) BDBM50217325 (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:BDBM50217325 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50217325 Open - 10.1016/s0960-894x(99)00603-4 PMID: 10612594
PubChem CID44341104 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(-c2ccccc2)c(CCc2ccccc2)c2cc(OCC(=O)O)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048804/BDB048804.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048804/BDB048804.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048804/BDB048804.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048804/BDB048804.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048804/BDB048804.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50217325 EC50 <10000 nM Uncertain DOI: 10.1016/s0960-894x(99)00603-4
PMID: 10612594 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50217325 Ki 214 nM Moderate DOI: 10.1016/s0960-894x(99)00603-4
PMID: 10612594 		1