< Back to small molecule database

BDBM50195709

E3L048191
Internal ID: BDB048191
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048191/BDB048191.sdf
Basic Properties
Compound ID
E3L048191
Internal ID
BDB048191
Molecular formula
C30H31N3O5
Molecular weight
513.594000
Exact mass
513.226371
XLogP
5.2881
TPSA
113.6900
HBA / HBD
5 / 3
Rotatable bonds
12
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 706.00000000 nM
3 activity record(s) imported
InChIKey
NNNRPKMCCBNBJH-UHFFFAOYSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)NCc2ccccc2)c1
Aliases
BDBM50195709 (preferred) 3-(2-((3-Benzylureido)methyl)-4-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)phenyl)propanoic acid (source_name) BDBM50195709 (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:BDBM50195709 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50195709 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50195709 Open - 10.1016/j.bmcl.2006.09.011 PMID: 17005394
PubChem CID44420473 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)NCc2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048191/BDB048191.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048191/BDB048191.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048191/BDB048191.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048191/BDB048191.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048191/BDB048191.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50195709 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2006.09.011
PMID: 17005394 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50195709 IC50 706 nM Moderate DOI: 10.1016/j.bmcl.2006.09.011
PMID: 17005394 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50195709 EC50 2684 nM Low DOI: 10.1016/j.bmcl.2006.09.011
PMID: 17005394 		1