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BDBM50216978

E3L048795
Internal ID: BDB048795
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048795/BDB048795.sdf
Basic Properties
Compound ID
E3L048795
Internal ID
BDB048795
Molecular formula
C29H27NO3S
Molecular weight
469.606000
Exact mass
469.171165
XLogP
6.9115
TPSA
59.4200
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
34 / 5
Activity summary
EC50 unknown 13.00000000 nM
2 activity record(s) imported
InChIKey
JTCUMCHYTSIFQJ-DEOSSOPVSA-N
SMILES
Cc1sc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O
Aliases
BDBM50216978 (preferred) {(S)-5-[2-(2-biphenyl-4-yl-5-methyl-thiazol-4-yl)-ethoxy]-indan-1-yl}-acetic acid (source_name) BDBM50216978 (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:BDBM50216978 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50216978 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50216978 Open - 10.1016/j.bmcl.2007.03.057 PMID: 17601734
PubChem CID44442462 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1sc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048795/BDB048795.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048795/BDB048795.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048795/BDB048795.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048795/BDB048795.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048795/BDB048795.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50216978 EC50 10000 nM Low DOI: 10.1016/j.bmcl.2007.03.057
PMID: 17601734 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50216978 EC50 13 nM High DOI: 10.1016/j.bmcl.2007.03.057
PMID: 17601734 		1