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BDBM50530353

E3L059537
Internal ID: BDB059537
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB059537/BDB059537.sdf
Basic Properties
Compound ID
E3L059537
Internal ID
BDB059537
Molecular formula
C17H20ClN3O2S
Molecular weight
365.886000
Exact mass
365.096476
XLogP
4.4700
TPSA
66.3200
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
24 / 2
Activity summary
EC50 unknown 25000.00000000 nM
2 activity record(s) imported
InChIKey
RLSYUMYWJBGGGT-UHFFFAOYSA-N
SMILES
Cc1cccc(N(c2cc(Cl)nc(SCC(=O)O)n2)C(C)C)c1C
Aliases
BDBM50530353 (preferred) 2-[4-chloro-6-(2,3-dimethyl-N-propan-2-ylanilino)pyrimidin-2-yl]sulfanylacetic acid (source_name) BDBM50530353 (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:BDBM50530353 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50530353 Open - 10.1021/acs.jmedchem.8b01848 PMID: 30702885
PubChem CID155530735 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(N(c2cc(Cl)nc(SCC(=O)O)n2)C(C)C)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059537/BDB059537.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059537/BDB059537.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059537/BDB059537.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059537/BDB059537.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059537/BDB059537.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50530353 EC50 25000 nM Low DOI: 10.1021/acs.jmedchem.8b01848
PMID: 30702885 		2 source records