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BDBM50213768

E3L048650
Internal ID: BDB048650
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048650/BDB048650.sdf
Basic Properties
Compound ID
E3L048650
Internal ID
BDB048650
Molecular formula
C26H23F3N2O3S
Molecular weight
500.542000
Exact mass
500.138148
XLogP
6.4179
TPSA
62.6600
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
35 / 4
Activity summary
EC50 unknown 3690.00000000 nM
2 activity record(s) imported
InChIKey
HSSMYARAMDCPNL-UHFFFAOYSA-N
SMILES
O=C(O)CCc1ccc(OCCN(Cc2ccc(C(F)(F)F)cc2)c2nc3ccccc3s2)cc1
Aliases
BDBM50213768 (preferred) 3-(4-(2-((4-(Trifluoromethyl)benzyl)(benzo[d]thiazol-2-yl)amino)ethoxy)phenyl)propanoic acid (source_name) BDBM50213768 (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:BDBM50213768 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50213768 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50213768 Open - 10.1016/j.bmcl.2007.05.017 PMID: 17524643
PubChem CID44440929 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CCc1ccc(OCCN(Cc2ccc(C(F)(F)F)cc2)c2nc3ccccc3s2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048650/BDB048650.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048650/BDB048650.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048650/BDB048650.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048650/BDB048650.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048650/BDB048650.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50213768 EC50 4460 nM Low DOI: 10.1016/j.bmcl.2007.05.017
PMID: 17524643 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50213768 EC50 3690 nM Low DOI: 10.1016/j.bmcl.2007.05.017
PMID: 17524643 		1