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BDBM50041009

E3L044784
Internal ID: BDB044784
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB044784/BDB044784.sdf
Basic Properties
Compound ID
E3L044784
Internal ID
BDB044784
Molecular formula
C23H23F3N2O3S
Molecular weight
464.509000
Exact mass
464.138148
XLogP
5.6691
TPSA
71.4500
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 4.00000000 nM
2 activity record(s) imported
InChIKey
HBCBZGQRHKFODN-UHFFFAOYSA-N
SMILES
Cc1nc(-c2cccc(C(F)(F)F)c2)sc1CNCc1ccc(OC(C)(C)C(=O)O)cc1
Aliases
BDBM50041009 (preferred) 2-Methyl-2-[4-[[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]methyl]phenoxy]propanoic acid (source_name) BDBM50041009 (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:BDBM50041009 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50041009 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50041009 Open - 10.1016/j.bmcl.2014.11.052 PMID: 25491112
PubChem CID118720593 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(-c2cccc(C(F)(F)F)c2)sc1CNCc1ccc(OC(C)(C)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044784/BDB044784.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044784/BDB044784.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044784/BDB044784.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044784/BDB044784.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044784/BDB044784.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50041009 EC50 4 nM Very high DOI: 10.1016/j.bmcl.2014.11.052
PMID: 25491112 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50041009 EC50 25000 nM Low DOI: 10.1016/j.bmcl.2014.11.052
PMID: 25491112 		1