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BDBM50516042

E3L058761
Internal ID: BDB058761
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058761/BDB058761.sdf
Basic Properties
Compound ID
E3L058761
Internal ID
BDB058761
Molecular formula
C28H27F3N2O3
Molecular weight
496.529000
Exact mass
496.197377
XLogP
6.2724
TPSA
52.4900
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
Ki unknown 38.00000000 nM
2 activity record(s) imported
InChIKey
MOQQEUVUJIAQSD-UHFFFAOYSA-N
SMILES
COc1ccc(OC)c(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2cccc(C(F)(F)F)c2)c1
Aliases
BDBM50516042 (preferred) N-[(2,5-dimethoxyphenyl)methyl]-2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide (source_name) BDBM50516042 (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:BDBM50516042 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50516042 Open - 10.1016/j.bmcl.2019.126664 PMID: 31591015
PubChem CID155566789 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(OC)c(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2cccc(C(F)(F)F)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058761/BDB058761.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058761/BDB058761.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058761/BDB058761.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058761/BDB058761.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058761/BDB058761.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50516042 IC50 48 nM High DOI: 10.1016/j.bmcl.2019.126664
PMID: 31591015 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50516042 Ki 38 nM High DOI: 10.1016/j.bmcl.2019.126664
PMID: 31591015 		1