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BDBM50469396

E3L057454
Internal ID: BDB057454
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057454/BDB057454.sdf
Basic Properties
Compound ID
E3L057454
Internal ID
BDB057454
Molecular formula
C30H29N5O5S
Molecular weight
571.659000
Exact mass
571.188940
XLogP
4.9563
TPSA
132.1100
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
41 / 6
Activity summary
EC50 unknown 166.00000000 nM
1 activity record(s) imported
InChIKey
INFSWHCVCBIGBA-OVVQPSECSA-N
SMILES
CCCc1nc2c(NS(C)(=O)=O)cccc2n1Cc1ccc2c(c1)COc1ccccc1/C2=C(\C)c1noc(=O)[nH]1
Aliases
BDBM50469396 (preferred) N-[1-[[(11E)-11-[1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethylidene]-6H-benzo[c][1]benzoxepin-8-yl]methyl]-2-propylbenzimidazol-4-yl]methanesulfonamide (source_name) BDBM50469396 (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:BDBM50469396 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50469396 Open - 10.1021/acs.jmedchem.8b01200 PMID: 30351933
PubChem CID136376542 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1nc2c(NS(C)(=O)=O)cccc2n1Cc1ccc2c(c1)COc1ccccc1/C2=C(\C)c1noc(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057454/BDB057454.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057454/BDB057454.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057454/BDB057454.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057454/BDB057454.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057454/BDB057454.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50469396 EC50 166 nM Moderate DOI: 10.1021/acs.jmedchem.8b01200
PMID: 30351933 		1