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BDBM50361354

E3L054022
Internal ID: BDB054022
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054022/BDB054022.sdf
Basic Properties
Compound ID
E3L054022
Internal ID
BDB054022
Molecular formula
C22H31Cl2N3O4S
Molecular weight
504.480000
Exact mass
503.141233
XLogP
4.9843
TPSA
90.2900
HBA / HBD
5 / 1
Rotatable bonds
13
Heavy atoms / rings
32 / 2
Activity summary
EC50 unknown 21.00000000 nM
2 activity record(s) imported
InChIKey
YGTZNMOXYYWPDF-UHFFFAOYSA-N
SMILES
CCCCCCS(=O)(=O)NC(=O)CCc1cc(OC(C)C)nn1Cc1ccc(Cl)cc1Cl
Aliases
BDBM50361354 (preferred) 3-[1-(2,4-dichlorobenzyl)-3-isopropoxy-1H-pyrazol-5-yl]-N-(hexylsulfonyl)propanamide (source_name) BDBM50361354 (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:BDBM50361354 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50361354 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50361354 Open - 10.1016/j.bmc.2011.12.008 PMID: 22209730
PubChem CID57396779 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCS(=O)(=O)NC(=O)CCc1cc(OC(C)C)nn1Cc1ccc(Cl)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054022/BDB054022.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054022/BDB054022.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054022/BDB054022.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054022/BDB054022.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054022/BDB054022.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50361354 EC50 >10000 nM Low DOI: 10.1016/j.bmc.2011.12.008
PMID: 22209730 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50361354 EC50 21 nM High DOI: 10.1016/j.bmc.2011.12.008
PMID: 22209730 		1