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BDBM50216960

E3L048777
Internal ID: BDB048777
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048777/BDB048777.sdf
Basic Properties
Compound ID
E3L048777
Internal ID
BDB048777
Molecular formula
C24H25NO3S
Molecular weight
407.535000
Exact mass
407.155515
XLogP
5.5529
TPSA
59.4200
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
EC50 unknown 0.80000000 nM
2 activity record(s) imported
InChIKey
ABJIJOALHMGIMB-IBGZPJMESA-N
SMILES
Cc1ccc(-c2nc(CCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(C)s2)cc1
Aliases
BDBM50216960 (preferred) (S)-2-(5-(2-(5-methyl-2-p-tolylthiazol-4-yl)ethoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid (source_name) BDBM50216960 (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:BDBM50216960 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50216960 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50216960 Open - 10.1016/j.bmcl.2007.03.057 PMID: 17601734
PubChem CID44442452 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2nc(CCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(C)s2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048777/BDB048777.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048777/BDB048777.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048777/BDB048777.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048777/BDB048777.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048777/BDB048777.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50216960 EC50 594 nM Moderate DOI: 10.1016/j.bmcl.2007.03.057
PMID: 17601734 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50216960 EC50 0.8 nM Very high DOI: 10.1016/j.bmcl.2007.03.057
PMID: 17601734 		1