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BDBM50361361

E3L054029
Internal ID: BDB054029
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB054029/BDB054029.sdf
Basic Properties
Compound ID
E3L054029
Internal ID
BDB054029
Molecular formula
C21H29Cl2N3O4S
Molecular weight
490.453000
Exact mass
489.125583
XLogP
4.5958
TPSA
90.2900
HBA / HBD
5 / 1
Rotatable bonds
13
Heavy atoms / rings
31 / 2
Activity summary
EC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
AOHCLZNLEYPOIC-UHFFFAOYSA-N
SMILES
CCCCCS(=O)(=O)NC(=O)Cc1cc(OCCCC)nn1Cc1ccc(Cl)cc1Cl
Aliases
BDBM50361361 (preferred) 2-[3-butoxy-1-(2,4-dichlorobenzyl)-1H-pyrazol-5-yl]-N-(pentylsulfonyl)acetamide (source_name) BDBM50361361 (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:BDBM50361361 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50361361 Open - 10.1016/j.bmc.2011.12.008 PMID: 22209730
PubChem CID57402225 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCS(=O)(=O)NC(=O)Cc1cc(OCCCC)nn1Cc1ccc(Cl)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054029/BDB054029.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054029/BDB054029.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054029/BDB054029.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054029/BDB054029.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054029/BDB054029.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50361361 EC50 >10000 nM Low DOI: 10.1016/j.bmc.2011.12.008
PMID: 22209730 		1