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BDBM50216942

E3L048759
Internal ID: BDB048759
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048759/BDB048759.sdf
Basic Properties
Compound ID
E3L048759
Internal ID
BDB048759
Molecular formula
C24H25NO4S
Molecular weight
423.534000
Exact mass
423.150429
XLogP
5.2531
TPSA
68.6500
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
30 / 4
Activity summary
EC50 unknown 61.00000000 nM
2 activity record(s) imported
InChIKey
KFYKKFAJLZQOQO-KRWDZBQOSA-N
SMILES
COc1cccc(-c2nc(CCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(C)s2)c1
Aliases
BDBM50216942 (preferred) 2-((S)-5-(2-(2-(3-methoxyphenyl)-5-methylthiazol-4-yl)ethoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid (source_name) BDBM50216942 (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:BDBM50216942 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50216942 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50216942 Open - 10.1016/j.bmcl.2007.03.057 PMID: 17601734
PubChem CID44442453 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(-c2nc(CCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(C)s2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048759/BDB048759.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048759/BDB048759.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048759/BDB048759.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048759/BDB048759.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048759/BDB048759.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50216942 EC50 6960 nM Low DOI: 10.1016/j.bmcl.2007.03.057
PMID: 17601734 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50216942 EC50 61 nM High DOI: 10.1016/j.bmcl.2007.03.057
PMID: 17601734 		1