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BDBM50360758

E3L053939
Internal ID: BDB053939
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB053939/BDB053939.sdf
Basic Properties
Compound ID
E3L053939
Internal ID
BDB053939
Molecular formula
C25H26ClN3O3S
Molecular weight
484.021000
Exact mass
483.138340
XLogP
5.5066
TPSA
82.5300
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 700.00000000 nM
1 activity record(s) imported
InChIKey
PFSNFAACGIIXDJ-UHFFFAOYSA-N
SMILES
Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCC1CCCCN(c2cccc(C(=O)O)c2)C1
Aliases
BDBM50360758 (preferred) 3-[3-[[[2-(4-Chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]azepan-1-yl]benzoic acid (source_name) BDBM50360758 (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:BDBM50360758 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50360758 Open - 10.1016/j.bmcl.2011.11.002 PMID: 22133631
PubChem CID57399558 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCC1CCCCN(c2cccc(C(=O)O)c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053939/BDB053939.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053939/BDB053939.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053939/BDB053939.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053939/BDB053939.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053939/BDB053939.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50360758 EC50 700 nM Moderate DOI: 10.1016/j.bmcl.2011.11.002
PMID: 22133631 		1