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BDBM50273389

E3L050656
Internal ID: BDB050656
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB050656/BDB050656.sdf
Basic Properties
Compound ID
E3L050656
Internal ID
BDB050656
Molecular formula
C25H25ClN4O2S
Molecular weight
481.021000
Exact mass
480.138675
XLogP
6.9280
TPSA
98.9000
HBA / HBD
6 / 2
Rotatable bonds
11
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 190.00000000 nM
2 activity record(s) imported
InChIKey
YDFXLGZNMAZWPZ-UHFFFAOYSA-N
SMILES
CCCCCCC(Sc1nc(Cl)cc(Nc2ccc(-c3ccc(C#N)cc3)cc2)n1)C(=O)O
Aliases
BDBM50273389 (preferred) 2-(4-Chloro-6-(4''-cyanobiphenyl-4-ylamino)pyrimidin-2-ylthio)octanoic acid (source_name) BDBM50273389 (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:BDBM50273389 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50273389 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50273389 Open - 10.1016/j.bmcl.2014.06.077 PMID: 25037914
PubChem CID25179712 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCC(Sc1nc(Cl)cc(Nc2ccc(-c3ccc(C#N)cc3)cc2)n1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050656/BDB050656.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050656/BDB050656.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050656/BDB050656.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050656/BDB050656.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050656/BDB050656.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50273389 IC50 190 nM Moderate DOI: 10.1016/j.bmcl.2014.06.077
PMID: 25037914 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50273389 IC50 1500 nM Low DOI: 10.1016/j.bmcl.2014.06.077
PMID: 25037914 		1