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BDBM50050895

E3L044949
Internal ID: BDB044949
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB044949/BDB044949.sdf
Basic Properties
Compound ID
E3L044949
Internal ID
BDB044949
Molecular formula
C22H23ClN4O2S
Molecular weight
442.972000
Exact mass
442.123025
XLogP
6.3527
TPSA
87.1400
HBA / HBD
6 / 3
Rotatable bonds
10
Heavy atoms / rings
30 / 3
Activity summary
EC50 unknown 350.00000000 nM
2 activity record(s) imported
InChIKey
ILFCCNWAYAKTGG-UHFFFAOYSA-N
SMILES
CCCCC(Sc1nc(Cl)cc(Nc2ccc(Nc3ccccc3)cc2)n1)C(=O)O
Aliases
BDBM50050895 (preferred) 2-[4-(4-Anilinoanilino)-6-chloropyrimidin-2-yl]sulfanylhexanoic acid (source_name) BDBM50050895 (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:BDBM50050895 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50050895 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50050895 Open - 10.1016/j.bmcl.2014.05.058 PMID: 25022880
PubChem CID118708578 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC(Sc1nc(Cl)cc(Nc2ccc(Nc3ccccc3)cc2)n1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044949/BDB044949.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044949/BDB044949.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044949/BDB044949.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044949/BDB044949.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044949/BDB044949.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50050895 EC50 350 nM Moderate DOI: 10.1016/j.bmcl.2014.05.058
PMID: 25022880 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50050895 EC50 1060 nM Low DOI: 10.1016/j.bmcl.2014.05.058
PMID: 25022880 		1