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BDBM50428889

E3L055824
Internal ID: BDB055824
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055824/BDB055824.sdf
Basic Properties
Compound ID
E3L055824
Internal ID
BDB055824
Molecular formula
C24H26ClN3O4S
Molecular weight
488.009000
Exact mass
487.133255
XLogP
5.3753
TPSA
97.3900
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
33 / 3
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
XLVAILWENPLNQX-UHFFFAOYSA-N
SMILES
CCNC(=O)c1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ccc1Oc1cncc(Cl)c1
Aliases
BDBM50428889 (preferred) 5-[(4-tert-butylphenyl)sulfonylamino]-2-[(5-chloro-3-pyridinyl)oxy]-N-ethylbenzamide (source_name) BDBM50428889 (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:BDBM50428889 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50428889 Open - 10.1016/j.bmc.2012.11.058 PMID: 23294830
PubChem CID59066713 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNC(=O)c1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ccc1Oc1cncc(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055824/BDB055824.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055824/BDB055824.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055824/BDB055824.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055824/BDB055824.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055824/BDB055824.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50428889 IC50 >10000 nM Low DOI: 10.1016/j.bmc.2012.11.058
PMID: 23294830 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50428889 EC50 >30000 nM Low DOI: 10.1016/j.bmc.2012.11.058
PMID: 23294830 		1