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BDBM50516043

E3L058762
Internal ID: BDB058762
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058762/BDB058762.sdf
Basic Properties
Compound ID
E3L058762
Internal ID
BDB058762
Molecular formula
C27H23F3N2O3
Molecular weight
480.486000
Exact mass
480.166077
XLogP
5.9839
TPSA
52.4900
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
Ki unknown 13.00000000 nM
2 activity record(s) imported
InChIKey
IJRIQTBSVQQWEL-UHFFFAOYSA-N
SMILES
Cc1c(C)n(Cc2cccc(C(F)(F)F)c2)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc12
Aliases
BDBM50516043 (preferred) N-(1,3-benzodioxol-5-ylmethyl)-2,3-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide (source_name) BDBM50516043 (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:BDBM50516043 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50516043 Open - 10.1016/j.bmcl.2019.126664 PMID: 31591015
PubChem CID155568354 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)NCc3ccc4c(c3)OCO4)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058762/BDB058762.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058762/BDB058762.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058762/BDB058762.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058762/BDB058762.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058762/BDB058762.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50516043 IC50 16 nM High DOI: 10.1016/j.bmcl.2019.126664
PMID: 31591015 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50516043 Ki 13 nM High DOI: 10.1016/j.bmcl.2019.126664
PMID: 31591015 		1