< Back to small molecule database

BDBM50516035

E3L058754
Internal ID: BDB058754
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058754/BDB058754.sdf
Basic Properties
Compound ID
E3L058754
Internal ID
BDB058754
Molecular formula
C33H30N2O5
Molecular weight
534.612000
Exact mass
534.215472
XLogP
6.3158
TPSA
100.7900
HBA / HBD
4 / 3
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
Ki unknown 13.00000000 nM
2 activity record(s) imported
InChIKey
NLEKZNINUFKMSL-UHFFFAOYSA-N
SMILES
COc1cc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)ccc1O
Aliases
BDBM50516035 (preferred) 2-[4-[[5-[(4-Hydroxy-3-methoxyphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (source_name) BDBM50516035 (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:BDBM50516035 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50516035 Open - 10.1016/j.bmcl.2019.126664 PMID: 31591015
PubChem CID155510840 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)ccc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058754/BDB058754.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058754/BDB058754.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058754/BDB058754.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058754/BDB058754.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058754/BDB058754.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50516035 IC50 17 nM High DOI: 10.1016/j.bmcl.2019.126664
PMID: 31591015 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50516035 Ki 13 nM High DOI: 10.1016/j.bmcl.2019.126664
PMID: 31591015 		1