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BDBM147233

E3L006346
Internal ID: BDB006346
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006346/BDB006346.sdf
Basic Properties
Compound ID
E3L006346
Internal ID
BDB006346
Molecular formula
C31H27N3O5S
Molecular weight
553.640000
Exact mass
553.167142
XLogP
6.1593
TPSA
111.3100
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
LJCFZGSEPCINDX-NRFANRHFSA-N
SMILES
C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)c1)c1ccc([N+](=O)[O-])cc1
Aliases
BDBM147233 (preferred) 1-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide (source_name) BDBM147233 (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:BDBM147233 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147233 Open - 10.7270/Q2X63KNR
PubChem CID50919225 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)c1)c1ccc([N+](=O)[O-])cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006346/BDB006346.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006346/BDB006346.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006346/BDB006346.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006346/BDB006346.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006346/BDB006346.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147233 IC50 >1000 nM Moderate DOI: 10.7270/Q2X63KNR 1