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BDBM147202

E3L006321
Internal ID: BDB006321
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006321/BDB006321.sdf
Basic Properties
Compound ID
E3L006321
Internal ID
BDB006321
Molecular formula
C33H30N2O5S
Molecular weight
566.679000
Exact mass
566.187543
XLogP
6.0051
TPSA
105.4700
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 553.00000000 nM
1 activity record(s) imported
InChIKey
XDMKOYKMCBBADL-UHFFFAOYSA-N
SMILES
Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)cc12
Aliases
BDBM147202 (preferred) 2-[4-[[2,3-Dimethyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (source_name) BDBM147202 (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:BDBM147202 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147202 Open - 10.7270/Q2X63KNR
PubChem CID71074727 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006321/BDB006321.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006321/BDB006321.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006321/BDB006321.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006321/BDB006321.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006321/BDB006321.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147202 IC50 553 nM Moderate DOI: 10.7270/Q2X63KNR 1