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BDBM50085043

E3L045526
Internal ID: BDB045526
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045526/BDB045526.sdf
Basic Properties
Compound ID
E3L045526
Internal ID
BDB045526
Molecular formula
C21H24N2O5
Molecular weight
384.432000
Exact mass
384.168522
XLogP
3.3752
TPSA
85.0300
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
28 / 3
Activity summary
Ki unknown 2.50000000 nM
4 activity record(s) imported
InChIKey
FJENKDXEWRLENI-UHFFFAOYSA-N
SMILES
CCOC(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)C(=O)O
Aliases
BDBM50085043 (preferred) 3-[4-[2-[N-(2-Benzoxazolyl)-N-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (source_name) BDBM50085043 (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:BDBM50085043 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50085043 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50085043 Open - 10.1016/0960-894X(96)00383-6; 10.1016/0960-894X(96)00382-4; 10.1021/jm990554g PMID: 10691680
PubChem CID9843045 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045526/BDB045526.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045526/BDB045526.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045526/BDB045526.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045526/BDB045526.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045526/BDB045526.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50085043 EC50 740 nM Moderate DOI: 10.1021/jm990554g
PMID: 10691680 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50085043 EC50 66 nM High DOI: 10.1021/jm990554g
PMID: 10691680 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50085043 Ki 2.5 nM Very high DOI: 10.1016/0960-894X(96)00382-4 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50085043 Ki 2.5 nM Very high DOI: 10.1016/0960-894X(96)00383-6 1