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BDBM50194959

E3L048111
Internal ID: BDB048111
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048111/BDB048111.sdf
Basic Properties
Compound ID
E3L048111
Internal ID
BDB048111
Molecular formula
C22H24N2O4
Molecular weight
380.444000
Exact mass
380.173607
XLogP
4.3198
TPSA
85.4500
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
28 / 3
Activity summary
EC50 unknown 534.00000000 nM
4 activity record(s) imported
InChIKey
UTPWCPSHPUKSMQ-UHFFFAOYSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C)(C)C(=O)O)cn1
Aliases
BDBM50194959 (preferred) 2,2-Dimethyl-3-(6-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)pyridin-3-yl)propanoic acid (source_name) BDBM50194959 (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:BDBM50194959 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50194959 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50194959 Open - 10.1016/j.bmcl.2006.08.110 PMID: 16973358
PubChem CID44419773 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(C)(C)C(=O)O)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048111/BDB048111.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048111/BDB048111.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048111/BDB048111.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048111/BDB048111.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048111/BDB048111.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50194959 EC50 6800 nM Low DOI: 10.1016/j.bmcl.2006.08.110
PMID: 16973358 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50194959 EC50 534 nM Moderate DOI: 10.1016/j.bmcl.2006.08.110
PMID: 16973358 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50194959 EC50 984 nM Moderate DOI: 10.1016/j.bmcl.2006.08.110
PMID: 16973358 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50194959 Ki 5100 nM Low DOI: 10.1016/j.bmcl.2006.08.110
PMID: 16973358 		1