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BDBM50313117

E3L052101
Internal ID: BDB052101
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB052101/BDB052101.sdf
Basic Properties
Compound ID
E3L052101
Internal ID
BDB052101
Molecular formula
C18H22N2O2S2
Molecular weight
362.520000
Exact mass
362.112270
XLogP
3.8415
TPSA
41.9000
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
24 / 3
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
IWHWCNPQWQHGCP-UHFFFAOYSA-N
SMILES
O=C1N=C(S)SC1=Cc1ccc(OCCCN2CCCCC2)cc1
Aliases
BDBM50313117 (preferred) BDBM50313117 (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:BDBM50313117 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50313117 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50313117 Open - 10.1016/j.bmcl.2010.01.089 PMID: 20138762
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1N=C(S)SC1=Cc1ccc(OCCCN2CCCCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052101/BDB052101.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052101/BDB052101.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052101/BDB052101.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052101/BDB052101.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052101/BDB052101.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50313117 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2010.01.089
PMID: 20138762 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50313117 EC50 >100000 nM Low DOI: 10.1016/j.bmcl.2010.01.089
PMID: 20138762 		1