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BDBM33284

E3L001719
Internal ID: BDB001719
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB001719/BDB001719.sdf
Basic Properties
Compound ID
E3L001719
Internal ID
BDB001719
Molecular formula
C26H26N2O3
Molecular weight
414.505000
Exact mass
414.194343
XLogP
5.4952
TPSA
68.2600
HBA / HBD
3 / 1
Rotatable bonds
9
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 185.00000000 nM
4 activity record(s) imported
InChIKey
QPJVYLQOALFBLJ-DEOSSOPVSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
Aliases
BDBM33284 (preferred) (2s)-3-{4-[3-(5-Methyl-2-Phenyl-1,3-Oxazol-4-Yl)propyl]phenyl}-2-(1h-Pyrrol-1-Yl)propanoic Acid (source_name) BDBM33284 (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:BDBM33284 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM33284 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33284 Open - 10.1016/j.bmc.2009.09.001; 10.1016/j.bmc.2008.03.043; 10.1021/jm901108b PMID: 19783444; 18394907; 19827831
PubChem CID24963031 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001719/BDB001719.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001719/BDB001719.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001719/BDB001719.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001719/BDB001719.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001719/BDB001719.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM33284 IC50 912 nM Moderate DOI: 10.1021/jm901108b
PMID: 19827831 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM33284 IC50 912 nM Moderate DOI: 10.1016/j.bmc.2009.09.001
PMID: 19783444 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM33284 IC50 185 nM Moderate DOI: 10.1016/j.bmc.2009.09.001
PMID: 19783444 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM33284 IC50 185 nM Moderate DOI: 10.1016/j.bmc.2008.03.043
PMID: 18394907 		1