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BDBM147459

E3L006568
Internal ID: BDB006568
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006568/BDB006568.sdf
Basic Properties
Compound ID
E3L006568
Internal ID
BDB006568
Molecular formula
C37H39N3O4S
Molecular weight
621.803000
Exact mass
621.266128
XLogP
7.2772
TPSA
97.2700
HBA / HBD
4 / 2
Rotatable bonds
9
Heavy atoms / rings
45 / 5
Activity summary
IC50 unknown 285.00000000 nM
1 activity record(s) imported
InChIKey
ZSVUSKZAVSZXCS-VWLOTQADSA-N
SMILES
Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)NS(C)(=O)=O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12
Aliases
BDBM147459 (preferred) (S)-N-(1-(3-Isopropylphenyl)ethyl)-2,3-dimethyl-1-((2'-((methylsulfonyl)carbamoyl)-[1,1'-biphenyl]-4-yl)methyl)-1H-indole-5-carboxamide (source_name) BDBM147459 (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:BDBM147459 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147459 Open - 10.7270/Q2X63KNR
PubChem CID71075482 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)NS(C)(=O)=O)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/BDB006568/BDB006568.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006568/BDB006568.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006568/BDB006568.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006568/BDB006568.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006568/BDB006568.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147459 IC50 285 nM Moderate DOI: 10.7270/Q2X63KNR 1