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BDBM50415439

E3L055407
Internal ID: BDB055407
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB055407/BDB055407.sdf
Basic Properties
Compound ID
E3L055407
Internal ID
BDB055407
Molecular formula
C15H15ClN2O3S
Molecular weight
338.816000
Exact mass
338.049191
XLogP
2.2471
TPSA
76.1300
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
22 / 2
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
RMQMGLLPWMBHHG-UHFFFAOYSA-N
SMILES
Cc1ccc(S(=O)(=O)CCNC(=O)c2ccc(Cl)cc2)nc1
Aliases
BDBM50415439 (preferred) 4-chloro-N-[2-[(5-methyl-2-pyridinyl)sulfonyl]ethyl]benzamide (source_name) BDBM50415439 (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:BDBM50415439 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50415439 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50415439 Open - 10.1021/jm900464j PMID: 20128594
PubChem CID45104444 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(S(=O)(=O)CCNC(=O)c2ccc(Cl)cc2)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055407/BDB055407.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055407/BDB055407.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055407/BDB055407.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055407/BDB055407.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055407/BDB055407.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50415439 IC50 >10000 nM Low DOI: 10.1021/jm900464j
PMID: 20128594 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50415439 IC50 >10000 nM Low DOI: 10.1021/jm900464j
PMID: 20128594 		1