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BDBM50050899

E3L044953
Internal ID: BDB044953
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB044953/BDB044953.sdf
Basic Properties
Compound ID
E3L044953
Internal ID
BDB044953
Molecular formula
C25H28ClN3O2S
Molecular weight
470.038000
Exact mass
469.159076
XLogP
6.9801
TPSA
75.1100
HBA / HBD
5 / 2
Rotatable bonds
12
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 240.00000000 nM
3 activity record(s) imported
InChIKey
GCOWGQRVXBEWBO-UHFFFAOYSA-N
SMILES
CCCCCCC(Sc1nc(Cl)cc(Nc2ccc(Cc3ccccc3)cc2)n1)C(=O)O
Aliases
BDBM50050899 (preferred) 2-[4-(4-Benzylanilino)-6-chloropyrimidin-2-yl]sulfanyloctanoic acid (source_name) BDBM50050899 (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:BDBM50050899 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50050899 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50050899 Open - 10.1016/j.bmcl.2014.05.058 PMID: 25022880
PubChem CID118708582 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCC(Sc1nc(Cl)cc(Nc2ccc(Cc3ccccc3)cc2)n1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044953/BDB044953.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044953/BDB044953.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044953/BDB044953.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044953/BDB044953.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044953/BDB044953.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50050899 EC50 720 nM Moderate DOI: 10.1016/j.bmcl.2014.05.058
PMID: 25022880 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50050899 EC50 240 nM Moderate DOI: 10.1016/j.bmcl.2014.05.058
PMID: 25022880 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50050899 EC50 490 nM Moderate DOI: 10.1016/j.bmcl.2014.05.058
PMID: 25022880 		1