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BDBM50530352

E3L059536
Internal ID: BDB059536
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB059536/BDB059536.sdf
Basic Properties
Compound ID
E3L059536
Internal ID
BDB059536
Molecular formula
C15H14F3N3O2S
Molecular weight
357.357000
Exact mass
357.075882
XLogP
4.0325
TPSA
75.1100
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
24 / 2
Activity summary
EC50 unknown 5400.00000000 nM
2 activity record(s) imported
InChIKey
WZOZBMNOZRXHLN-UHFFFAOYSA-N
SMILES
Cc1cccc(Nc2cc(C(F)(F)F)nc(SCC(=O)O)n2)c1C
Aliases
BDBM50530352 (preferred) 2-[4-(2,3-Dimethylanilino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid (source_name) BDBM50530352 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50530352 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50530352 Open - 10.1021/acs.jmedchem.8b01848 PMID: 30702885
PubChem CID155549327 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(Nc2cc(C(F)(F)F)nc(SCC(=O)O)n2)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059536/BDB059536.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059536/BDB059536.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059536/BDB059536.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059536/BDB059536.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059536/BDB059536.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50530352 EC50 5400 nM Low DOI: 10.1021/acs.jmedchem.8b01848
PMID: 30702885 		2 source records