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Ly-518674

E3L046478
Internal ID: BDB046478
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046478/BDB046478.sdf
Basic Properties
Compound ID
E3L046478
Internal ID
BDB046478
Molecular formula
C23H27N3O4
Molecular weight
409.486000
Exact mass
409.200156
XLogP
3.3454
TPSA
97.2100
HBA / HBD
4 / 2
Rotatable bonds
9
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 24.00000000 nM
7 activity record(s) imported
InChIKey
PNHFDVSKDSLUFH-UHFFFAOYSA-N
SMILES
Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)[nH]c2=O)cc1
Aliases
BDBM50135780 (preferred) Ly-518674 (source_name) BDBM50135780 (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:BDBM50135780 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50135780 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50135780 Open - 10.1021/jm034173l; 10.1016/j.bmc.2012.04.005; 10.1016/j.bmcl.2014.03.090; 10.1016/j.bmcl.2018.12.045 PMID: 14613314; 22564380; 24745969; 30594433
PubChem CID135449333 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)[nH]c2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046478/BDB046478.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046478/BDB046478.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046478/BDB046478.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046478/BDB046478.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046478/BDB046478.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50135780 IC50 24 nM High DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50135780 IC50 24 nM High DOI: 10.1021/jm034173l
PMID: 14613314 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50135780 EC50 42 nM High DOI: 10.1016/j.bmcl.2018.12.045
PMID: 30594433 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50135780 EC50 42 nM High DOI: 10.1021/jm034173l
PMID: 14613314 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50135780 EC50 42 nM High DOI: 10.1016/j.bmcl.2014.03.090
PMID: 24745969 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50135780 IC50 6501 nM Low DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50135780 IC50 6500 nM Low DOI: 10.1021/jm034173l
PMID: 14613314 		1