< Back to small molecule database

BDBM161139

E3L007120
Internal ID: BDB007120
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB007120/BDB007120.sdf
Basic Properties
Compound ID
E3L007120
Internal ID
BDB007120
Molecular formula
C33H38N2O4
Molecular weight
526.677000
Exact mass
526.283158
XLogP
7.1628
TPSA
80.5600
HBA / HBD
3 / 2
Rotatable bonds
9
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 107.00000000 nM
1 activity record(s) imported
InChIKey
UHLBFUVQAJGUJG-QFIPXVFZSA-N
SMILES
Cc1c(C)n(Cc2cccc(OC(C)(C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12
Aliases
BDBM161139 (preferred) 2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]-2-methylpropanoic acid (source_name) BDBM161139 (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:BDBM161139 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161139 Open - 10.7270/Q2FT8JSW
PubChem CID71074925 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)n(Cc2cccc(OC(C)(C)C(=O)O)c2)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/BDB007120/BDB007120.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007120/BDB007120.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007120/BDB007120.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007120/BDB007120.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007120/BDB007120.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM161139 IC50 107 nM Moderate DOI: 10.7270/Q2FT8JSW 1