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BDBM50013725

E3L043783
Internal ID: BDB043783
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB043783/BDB043783.sdf
Basic Properties
Compound ID
E3L043783
Internal ID
BDB043783
Molecular formula
C43H46N4O4S
Molecular weight
714.932000
Exact mass
714.323977
XLogP
8.7292
TPSA
95.2200
HBA / HBD
5 / 1
Rotatable bonds
13
Heavy atoms / rings
52 / 6
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
LRJPHECSAGPJKE-UHFFFAOYSA-N
SMILES
CCn1c(CCCc2ccc(-c3ccc(NS(=O)(=O)c4ccc(-c5ccc(OC)cc5)cc4)cc3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
Aliases
BDBM50013725 (preferred) N-[4-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]-4-(4-methoxyphenyl)benzenesulfonamide (source_name) BDBM50013725 (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:BDBM50013725 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50013725 Open - 10.1016/j.bmcl.2014.03.090 PMID: 24745969
PubChem CID90656430 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1c(CCCc2ccc(-c3ccc(NS(=O)(=O)c4ccc(-c5ccc(OC)cc5)cc4)cc3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043783/BDB043783.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043783/BDB043783.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043783/BDB043783.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043783/BDB043783.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043783/BDB043783.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50013725 IC50 >100000 nM Low DOI: 10.1016/j.bmcl.2014.03.090
PMID: 24745969 		1