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BDBM50106965

E3L045902
Internal ID: BDB045902
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045902/BDB045902.sdf
Basic Properties
Compound ID
E3L045902
Internal ID
BDB045902
Molecular formula
C25H24N4O4
Molecular weight
444.491000
Exact mass
444.179755
XLogP
4.1693
TPSA
110.3700
HBA / HBD
7 / 2
Rotatable bonds
10
Heavy atoms / rings
33 / 4
Activity summary
Ki unknown 280.00000000 nM
3 activity record(s) imported
InChIKey
WHSXOSCUKMNJKZ-QFIPXVFZSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ncccn2)C(=O)O)cc1
Aliases
BDBM50106965 (preferred) (S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-(pyrimidin-2-ylamino)-propionic acid (source_name) BDBM50106965 (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:BDBM50106965 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50106965 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50106965 Open - 10.1016/s0960-894x(01)00649-7 PMID: 11720854
PubChem CID44335993 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ncccn2)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045902/BDB045902.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045902/BDB045902.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045902/BDB045902.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045902/BDB045902.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045902/BDB045902.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50106965 Ki 1200 nM Low DOI: 10.1016/s0960-894x(01)00649-7
PMID: 11720854 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50106965 EC50 590 nM Moderate DOI: 10.1016/s0960-894x(01)00649-7
PMID: 11720854 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50106965 Ki 280 nM Moderate DOI: 10.1016/s0960-894x(01)00649-7
PMID: 11720854 		1