< Back to small molecule database

BDBM50362965

E3L054059
Internal ID: BDB054059
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054059/BDB054059.sdf
Basic Properties
Compound ID
E3L054059
Internal ID
BDB054059
Molecular formula
C27H19F3N4O6
Molecular weight
552.465000
Exact mass
552.125669
XLogP
4.6951
TPSA
121.0800
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 93.00000000 nM
3 activity record(s) imported
InChIKey
FOJNEKOFXMOJEI-AREMUKBSSA-N
SMILES
COc1ccc2c(-n3c(=O)n(Cc4cccc([C@@]5(C)OC(O)=NC5=O)c4)c4cc(C(F)(F)F)ccc43)noc2c1
Aliases
BDBM50362965 (preferred) BDBM50362965 (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:BDBM50362965 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50362965 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50362965 Open - 10.1021/jm201061j PMID: 22070604
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(-n3c(=O)n(Cc4cccc([C@@]5(C)OC(O)=NC5=O)c4)c4cc(C(F)(F)F)ccc43)noc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054059/BDB054059.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054059/BDB054059.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054059/BDB054059.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054059/BDB054059.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054059/BDB054059.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50362965 IC50 >50000 nM Low DOI: 10.1021/jm201061j
PMID: 22070604 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50362965 IC50 93 nM High DOI: 10.1021/jm201061j
PMID: 22070604 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50362965 EC50 237 nM Moderate DOI: 10.1021/jm201061j
PMID: 22070604 		1