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BDBM50083625

E3L045508
Internal ID: BDB045508
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045508/BDB045508.sdf
Basic Properties
Compound ID
E3L045508
Internal ID
BDB045508
Molecular formula
C25H23NO3
Molecular weight
385.463000
Exact mass
385.167794
XLogP
5.2558
TPSA
62.3200
HBA / HBD
2 / 2
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
EC50 unknown 44.00000000 nM
5 activity record(s) imported
InChIKey
YZLHLVJLTOPOHC-UHFFFAOYSA-N
SMILES
COc1ccc(CCc2c(-c3ccccc3)[nH]c3ccc(CC(=O)O)cc23)cc1
Aliases
BDBM50083625 (preferred) 2-(3-(4-Methoxyphenethyl)-2-phenyl-1H-indol-5-yl)acetic acid (source_name) BDBM50083625 (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:BDBM50083625 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50083625 Open - 10.1016/s0960-894x(99)00603-4; 10.1021/jm990554g PMID: 10612594; 10691680
PubChem CID10068664 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CCc2c(-c3ccccc3)[nH]c3ccc(CC(=O)O)cc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045508/BDB045508.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045508/BDB045508.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045508/BDB045508.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045508/BDB045508.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045508/BDB045508.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50083625 IC50 50 nM High DOI: 10.1016/s0960-894x(99)00603-4
PMID: 10612594 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50083625 EC50 44 nM High DOI: 10.1021/jm990554g
PMID: 10691680 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50083625 EC50 44 nM High DOI: 10.1016/s0960-894x(99)00603-4
PMID: 10612594 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50083625 Ki 48 nM High DOI: 10.1016/s0960-894x(99)00603-4
PMID: 10612594 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50083625 Ki 50 nM High DOI: 10.1016/s0960-894x(99)00603-4
PMID: 10612594 		1