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BDBM50361352

E3L054020
Internal ID: BDB054020
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054020/BDB054020.sdf
Basic Properties
Compound ID
E3L054020
Internal ID
BDB054020
Molecular formula
C22H29Cl2N3O4S
Molecular weight
502.464000
Exact mass
501.125583
XLogP
4.7367
TPSA
90.2900
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 150.00000000 nM
2 activity record(s) imported
InChIKey
JAKKMZKJZCZODO-UHFFFAOYSA-N
SMILES
CC(C)Oc1cc(CCC(=O)NS(=O)(=O)C2CCCCC2)n(Cc2ccc(Cl)cc2Cl)n1
Aliases
BDBM50361352 (preferred) N-(cyclohexylsulfonyl)-3-[1-(2,4-dichlorobenzyl)-3-isopropoxy-1H-pyrazol-5-yl]propanamide (source_name) BDBM50361352 (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:BDBM50361352 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50361352 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50361352 Open - 10.1016/j.bmc.2011.12.008 PMID: 22209730
PubChem CID57393296 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Oc1cc(CCC(=O)NS(=O)(=O)C2CCCCC2)n(Cc2ccc(Cl)cc2Cl)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054020/BDB054020.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054020/BDB054020.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054020/BDB054020.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054020/BDB054020.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054020/BDB054020.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50361352 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:BDBM50361352 EC50 150 nM Moderate DOI: 10.1016/j.bmc.2011.12.008
PMID: 22209730 		1