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BDBM50360760

E3L053941
Internal ID: BDB053941
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB053941/BDB053941.sdf
Basic Properties
Compound ID
E3L053941
Internal ID
BDB053941
Molecular formula
C24H24ClN3O3S
Molecular weight
469.994000
Exact mass
469.122690
XLogP
4.7978
TPSA
82.5300
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
EC50 > 12000.00000000 nM
1 activity record(s) imported
InChIKey
JIQSGYJZMOFABU-UHFFFAOYSA-N
SMILES
Cc1nc(-c2ccc(Cl)cc2)sc1CC(=O)NC1CCCN(c2cccc(C(=O)O)c2)C1
Aliases
BDBM50360760 (preferred) 3-[3-[[2-[2-(4-Chlorophenyl)-4-methyl-1,3-thiazol-5-yl]acetyl]amino]piperidin-1-yl]benzoic acid (source_name) BDBM50360760 (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:BDBM50360760 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50360760 Open - 10.1016/j.bmcl.2011.11.002 PMID: 22133631
PubChem CID57399600 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(-c2ccc(Cl)cc2)sc1CC(=O)NC1CCCN(c2cccc(C(=O)O)c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053941/BDB053941.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053941/BDB053941.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053941/BDB053941.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053941/BDB053941.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053941/BDB053941.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50360760 EC50 >12000 nM Low DOI: 10.1016/j.bmcl.2011.11.002
PMID: 22133631 		1