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BDBM147200

E3L006319
Internal ID: BDB006319
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB006319/BDB006319.sdf
Basic Properties
Compound ID
E3L006319
Internal ID
BDB006319
Molecular formula
C33H27N3O3
Molecular weight
513.597000
Exact mass
513.205242
XLogP
7.1524
TPSA
75.6900
HBA / HBD
2 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 34.00000000 nM
1 activity record(s) imported
InChIKey
WVYASGUTSVLAOB-UHFFFAOYSA-N
SMILES
[C-]#[N+]c1ccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1
Aliases
BDBM147200 (preferred) 2-[4-[[5-[(4-Isocyanophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (source_name) BDBM147200 (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:BDBM147200 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM147200 Open - 10.7270/Q2X63KNR
PubChem CID91819659 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C-]#[N+]c1ccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006319/BDB006319.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006319/BDB006319.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006319/BDB006319.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006319/BDB006319.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006319/BDB006319.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM147200 IC50 34 nM High DOI: 10.7270/Q2X63KNR 1