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BDBM50428867

E3L055802
Internal ID: BDB055802
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055802/BDB055802.sdf
Basic Properties
Compound ID
E3L055802
Internal ID
BDB055802
Molecular formula
C18H10Cl3N3O3S
Molecular weight
454.722000
Exact mass
452.950845
XLogP
5.5066
TPSA
92.0800
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 110.00000000 nM
2 activity record(s) imported
InChIKey
GWGJULRGKVMITG-UHFFFAOYSA-N
SMILES
N#Cc1cc(NS(=O)(=O)c2ccc(Cl)cc2Cl)ccc1Oc1cncc(Cl)c1
Aliases
BDBM50428867 (preferred) 2,4-dichloro-N-[4-[(5-chloro-3-pyridinyl)oxy]-3-cyanophenyl]benzenesulfonamide (source_name) BDBM50428867 (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:BDBM50428867 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50428867 Open - 10.1016/j.bmc.2012.11.058 PMID: 23294830
PubChem CID12112546 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cc(NS(=O)(=O)c2ccc(Cl)cc2Cl)ccc1Oc1cncc(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055802/BDB055802.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055802/BDB055802.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055802/BDB055802.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055802/BDB055802.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055802/BDB055802.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50428867 IC50 110 nM Moderate DOI: 10.1016/j.bmc.2012.11.058
PMID: 23294830 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50428867 EC50 300 nM Moderate DOI: 10.1016/j.bmc.2012.11.058
PMID: 23294830 		1