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BDBM50516038

E3L058757
Internal ID: BDB058757
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058757/BDB058757.sdf
Basic Properties
Compound ID
E3L058757
Internal ID
BDB058757
Molecular formula
C27H25F3N2O3
Molecular weight
482.502000
Exact mass
482.181727
XLogP
5.9694
TPSA
63.4900
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
Ki unknown 8.00000000 nM
2 activity record(s) imported
InChIKey
SZYWZYLVBMZVEI-UHFFFAOYSA-N
SMILES
COc1cc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2cccc(C(F)(F)F)c2)ccc1O
Aliases
BDBM50516038 (preferred) N-[(4-hydroxy-3-methoxyphenyl)methyl]-2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide (source_name) BDBM50516038 (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:BDBM50516038 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50516038 Open - 10.1016/j.bmcl.2019.126664 PMID: 31591015
PubChem CID155557561 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)n3Cc2cccc(C(F)(F)F)c2)ccc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058757/BDB058757.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058757/BDB058757.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058757/BDB058757.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058757/BDB058757.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058757/BDB058757.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50516038 IC50 10 nM Very high DOI: 10.1016/j.bmcl.2019.126664
PMID: 31591015 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50516038 Ki 8 nM Very high DOI: 10.1016/j.bmcl.2019.126664
PMID: 31591015 		1