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BDBM50360738

E3L053919
Internal ID: BDB053919
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB053919/BDB053919.sdf
Basic Properties
Compound ID
E3L053919
Internal ID
BDB053919
Molecular formula
C23H22ClN3O3S
Molecular weight
455.967000
Exact mass
455.107040
XLogP
4.8689
TPSA
82.5300
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
EC50 > 6000.00000000 nM
1 activity record(s) imported
InChIKey
USTJEDXZRMOSLG-UHFFFAOYSA-N
SMILES
Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NC1CCCN(c2ccccc2C(=O)O)C1
Aliases
BDBM50360738 (preferred) 2-[3-[[2-(4-Chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid (source_name) BDBM50360738 (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:BDBM50360738 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50360738 Open - 10.1016/j.bmcl.2011.11.002 PMID: 22133631
PubChem CID57399560 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NC1CCCN(c2ccccc2C(=O)O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053919/BDB053919.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053919/BDB053919.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053919/BDB053919.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053919/BDB053919.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053919/BDB053919.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50360738 EC50 >6000 nM Low DOI: 10.1016/j.bmcl.2011.11.002
PMID: 22133631 		1