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BDBM50248412

E3L049782
Internal ID: BDB049782
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB049782/BDB049782.sdf
Basic Properties
Compound ID
E3L049782
Internal ID
BDB049782
Molecular formula
C28H24N4O4
Molecular weight
480.524000
Exact mass
480.179755
XLogP
5.1463
TPSA
103.2700
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 517.00000000 nM
4 activity record(s) imported
InChIKey
IAYVQXBDAKKDCF-UHFFFAOYSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc(-c2nn(-c3ccccc3)nc2CC(=O)O)cc1
Aliases
BDBM50248412 (preferred) 2-(5-(4-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)phenyl)-2-phenyl-2H-1,2,3-triazol-4-yl)acetic acid (source_name) BDBM50248412 (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:BDBM50248412 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50248412 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50248412 Open - 10.1016/j.bmcl.2009.01.030 PMID: 19201606
PubChem CID44565006 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1ccc(-c2nn(-c3ccccc3)nc2CC(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049782/BDB049782.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049782/BDB049782.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049782/BDB049782.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049782/BDB049782.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049782/BDB049782.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50248412 IC50 3350 nM Low DOI: 10.1016/j.bmcl.2009.01.030
PMID: 19201606 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50248412 EC50 4140 nM Low DOI: 10.1016/j.bmcl.2009.01.030
PMID: 19201606 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50248412 IC50 517 nM Moderate DOI: 10.1016/j.bmcl.2009.01.030
PMID: 19201606 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50248412 EC50 3860 nM Low DOI: 10.1016/j.bmcl.2009.01.030
PMID: 19201606 		1