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BDBM50516031

E3L058750
Internal ID: BDB058750
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058750/BDB058750.sdf
Basic Properties
Compound ID
E3L058750
Internal ID
BDB058750
Molecular formula
C25H22F3N3O
Molecular weight
437.465000
Exact mass
437.171497
XLogP
5.6502
TPSA
46.9200
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 144.00000000 nM
2 activity record(s) imported
InChIKey
UHXPWBLZBYOPFU-UHFFFAOYSA-N
SMILES
Cc1c(C)n(Cc2cccc(C(F)(F)F)c2)c2ccc(C(=O)NCc3ccccn3)cc12
Aliases
BDBM50516031 (preferred) 2,3-dimethyl-N-(pyridin-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide (source_name) BDBM50516031 (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:BDBM50516031 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50516031 Open - 10.1016/j.bmcl.2019.126664 PMID: 31591015
PubChem CID155538955 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)n(Cc2cccc(C(F)(F)F)c2)c2ccc(C(=O)NCc3ccccn3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058750/BDB058750.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058750/BDB058750.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058750/BDB058750.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058750/BDB058750.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058750/BDB058750.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50516031 IC50 185 nM Moderate DOI: 10.1016/j.bmcl.2019.126664
PMID: 31591015 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50516031 Ki 144 nM Moderate DOI: 10.1016/j.bmcl.2019.126664
PMID: 31591015 		1