< Back to small molecule database

BDBM147408

E3L006518
Internal ID: BDB006518
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006518/BDB006518.sdf
Basic Properties
Compound ID
E3L006518
Internal ID
BDB006518
Molecular formula
C39H45N3O3S
Molecular weight
635.874000
Exact mass
635.318163
XLogP
8.6646
TPSA
80.2000
HBA / HBD
3 / 2
Rotatable bonds
9
Heavy atoms / rings
46 / 5
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
SGUWWSMJODLILX-MHZLTWQESA-N
SMILES
Cc1c(C)n(Cc2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12
Aliases
BDBM147408 (preferred) (S)-1-((2'-(N-(tert-butyl)sulfamoyl)-[1,1'-biphenyl]-4-yl)methyl)-N-(1-(3-isopropylphenyl)ethyl)-2,3-dimethyl-1H-indole-5-carboxamide (source_name) BDBM147408 (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:BDBM147408 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147408 Open - 10.7270/Q2X63KNR
PubChem CID71074964 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)n(Cc2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006518/BDB006518.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006518/BDB006518.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006518/BDB006518.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006518/BDB006518.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006518/BDB006518.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147408 IC50 >1000 nM Moderate DOI: 10.7270/Q2X63KNR 1