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BDBM50264403

E3L050288
Internal ID: BDB050288
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB050288/BDB050288.sdf
Basic Properties
Compound ID
E3L050288
Internal ID
BDB050288
Molecular formula
C22H20N4O5S
Molecular weight
452.492000
Exact mass
452.115441
XLogP
4.1488
TPSA
119.4800
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 1000.00000000 nM
4 activity record(s) imported
InChIKey
VYCISUFQCRUMMD-UHFFFAOYSA-N
SMILES
CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1-c1cc2cccc(OC)c2o1
Aliases
BDBM50264403 (preferred) 4-[({[4-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid (source_name) BDBM50264403 (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:BDBM50264403 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50264403 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50264403 Open - 10.1021/jm800128k; 10.1016/j.bmc.2012.04.005 PMID: 18821746; 22564380
PubChem CID4518233 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1-c1cc2cccc(OC)c2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050288/BDB050288.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050288/BDB050288.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050288/BDB050288.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050288/BDB050288.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050288/BDB050288.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50264403 IC50 1000 nM Moderate DOI: 10.1021/jm800128k
PMID: 18821746 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50264403 IC50 1000 nM Moderate DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50264403 IC50 39994 nM Low DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50264403 IC50 40000 nM Low DOI: 10.1021/jm800128k
PMID: 18821746 		1