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BDBM50227367

E3L048925
Internal ID: BDB048925
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048925/BDB048925.sdf
Basic Properties
Compound ID
E3L048925
Internal ID
BDB048925
Molecular formula
C30H31N3O6S
Molecular weight
561.660000
Exact mass
561.193357
XLogP
5.3875
TPSA
115.7300
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
EC50 unknown 230.00000000 nM
1 activity record(s) imported
InChIKey
ZZGWEFLUSUHZRZ-UHFFFAOYSA-N
SMILES
COc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
Aliases
BDBM50227367 (preferred) cyclopentyl N-[3-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]-1-methylindol-5-yl]carbamate (source_name) BDBM50227367 (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:BDBM50227367 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50227367 Open - 10.1021/acs.jmedchem.8b00458 PMID: 29878767
PubChem CID14626814 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048925/BDB048925.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048925/BDB048925.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048925/BDB048925.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048925/BDB048925.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048925/BDB048925.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50227367 EC50 230 nM Moderate DOI: 10.1021/acs.jmedchem.8b00458
PMID: 29878767 		1