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BDBM147410

E3L006520
Internal ID: BDB006520
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006520/BDB006520.sdf
Basic Properties
Compound ID
E3L006520
Internal ID
BDB006520
Molecular formula
C37H39N3O4S
Molecular weight
621.803000
Exact mass
621.266128
XLogP
7.4126
TPSA
97.2700
HBA / HBD
4 / 2
Rotatable bonds
9
Heavy atoms / rings
45 / 5
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
PFLGTTTYOBZDCE-VWLOTQADSA-N
SMILES
CC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(C)c(C)c3cc(C(=O)N[C@@H](C)c4cccc(C(C)C)c4)ccc32)cc1
Aliases
BDBM147410 (preferred) (S)-1-((2'-(N-acetylsulfamoyl)-[1,1'-biphenyl]-4-yl)methyl)-N-(1-(3-isopropylphenyl)ethyl)-2,3-dimethyl-1H-indole-5-carboxamide (source_name) BDBM147410 (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:BDBM147410 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147410 Open - 10.7270/Q2X63KNR
PubChem CID71075357 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(C)c(C)c3cc(C(=O)N[C@@H](C)c4cccc(C(C)C)c4)ccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006520/BDB006520.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006520/BDB006520.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006520/BDB006520.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006520/BDB006520.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006520/BDB006520.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147410 IC50 >1000 nM Moderate DOI: 10.7270/Q2X63KNR 1