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BDBM50135773

E3L046471
Internal ID: BDB046471
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046471/BDB046471.sdf
Basic Properties
Compound ID
E3L046471
Internal ID
BDB046471
Molecular formula
C25H31N3O4
Molecular weight
437.540000
Exact mass
437.231456
XLogP
3.6642
TPSA
86.3500
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 4.00000000 nM
6 activity record(s) imported
InChIKey
WBSJUJMKLGJNOB-UHFFFAOYSA-N
SMILES
Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(C)c2=O)cc1C
Aliases
BDBM50135773 (preferred) 2-(4-{3-[1-(3,4-Dimethyl-benzyl)-4-methyl-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-propyl}-phenoxy)-2-methyl-propionic acid (source_name) BDBM50135773 (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:BDBM50135773 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50135773 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50135773 Open - 10.1021/jm034173l; 10.1016/j.bmc.2012.04.005 PMID: 14613314; 22564380
PubChem CID10113980 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)n(C)c2=O)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046471/BDB046471.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046471/BDB046471.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046471/BDB046471.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046471/BDB046471.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046471/BDB046471.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50135773 IC50 12 nM High DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50135773 IC50 12 nM High DOI: 10.1021/jm034173l
PMID: 14613314 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50135773 EC50 4 nM Very high DOI: 10.1021/jm034173l
PMID: 14613314 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50135773 IC50 1698 nM Low DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50135773 IC50 1700 nM Low DOI: 10.1021/jm034173l
PMID: 14613314 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50135773 EC50 2300 nM Low DOI: 10.1021/jm034173l
PMID: 14613314 		1