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BDBM50530346

E3L059530
Internal ID: BDB059530
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB059530/BDB059530.sdf
Basic Properties
Compound ID
E3L059530
Internal ID
BDB059530
Molecular formula
C16H16ClN3O2S
Molecular weight
349.843000
Exact mass
349.065175
XLogP
3.9291
TPSA
75.1100
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
23 / 3
Activity summary
Kd unknown 870.00000000 nM
6 activity record(s) imported
InChIKey
BPCUCWYWVVQEIW-UHFFFAOYSA-N
SMILES
O=C(O)CSc1nc(Cl)cc(Nc2cccc3c2CCCC3)n1
Aliases
BDBM50530346 (preferred) 2-[4-Chloranyl-6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]sulfanylethanoic acid (source_name) BDBM50530346 (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:BDBM50530346 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50530346 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50530346 Open - 10.1021/acs.jmedchem.8b01848 PMID: 30702885
PubChem CID155560868 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CSc1nc(Cl)cc(Nc2cccc3c2CCCC3)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059530/BDB059530.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059530/BDB059530.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059530/BDB059530.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059530/BDB059530.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059530/BDB059530.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50530346 EC50 1200 nM Low DOI: 10.1021/acs.jmedchem.8b01848
PMID: 30702885 		2 source records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50530346 EC50 2100 nM Low DOI: 10.1021/acs.jmedchem.8b01848
PMID: 30702885 		2 source records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50530346 Kd 870 nM Moderate DOI: 10.1021/acs.jmedchem.8b01848
PMID: 30702885 		2 source records