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BDBM50361349

E3L054017
Internal ID: BDB054017
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054017/BDB054017.sdf
Basic Properties
Compound ID
E3L054017
Internal ID
BDB054017
Molecular formula
C21H29Cl2N3O5S
Molecular weight
506.452000
Exact mass
505.120497
XLogP
3.8322
TPSA
99.5200
HBA / HBD
6 / 1
Rotatable bonds
14
Heavy atoms / rings
32 / 2
Activity summary
EC50 unknown 31.00000000 nM
2 activity record(s) imported
InChIKey
CQLIKIUFQAXDBX-UHFFFAOYSA-N
SMILES
CCCCCS(=O)(=O)NC(=O)CCc1cc(OCCOC)nn1Cc1ccc(Cl)cc1Cl
Aliases
BDBM50361349 (preferred) 3-[1-(2,4-dichlorobenzyl)-3-(2-methoxyethoxy)-1H-pyrazol-5-yl]-N-(pentylsulfonyl)propanamide (source_name) BDBM50361349 (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:BDBM50361349 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50361349 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50361349 Open - 10.1016/j.bmc.2011.12.008 PMID: 22209730
PubChem CID57393297 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCS(=O)(=O)NC(=O)CCc1cc(OCCOC)nn1Cc1ccc(Cl)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054017/BDB054017.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054017/BDB054017.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054017/BDB054017.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054017/BDB054017.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054017/BDB054017.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50361349 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:BDBM50361349 EC50 31 nM High DOI: 10.1016/j.bmc.2011.12.008
PMID: 22209730 		1