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BDBM50195699

E3L048183
Internal ID: BDB048183
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048183/BDB048183.sdf
Basic Properties
Compound ID
E3L048183
Internal ID
BDB048183
Molecular formula
C34H36N2O6
Molecular weight
568.670000
Exact mass
568.257337
XLogP
6.8604
TPSA
102.1000
HBA / HBD
6 / 1
Rotatable bonds
11
Heavy atoms / rings
42 / 5
Activity summary
EC50 unknown 3.00000000 nM
3 activity record(s) imported
InChIKey
LLUZQFNWHGWRKI-UHFFFAOYSA-N
SMILES
CCCOC(=O)N1CCc2c(OCCc3nc(-c4ccc(-c5ccccc5)cc4)oc3C)ccc(CCC(=O)O)c2C1
Aliases
BDBM50195699 (preferred) 5-[2-(2-biphenyl-4-yl-5-methyl-oxazol-4-yl)-ethoxy]-8-(2-carboxy-ethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid propyl ester (source_name) BDBM50195699 (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:BDBM50195699 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50195699 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50195699 Open - 10.1016/j.bmcl.2006.09.028 PMID: 17005393
PubChem CID11421714 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOC(=O)N1CCc2c(OCCc3nc(-c4ccc(-c5ccccc5)cc4)oc3C)ccc(CCC(=O)O)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048183/BDB048183.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048183/BDB048183.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048183/BDB048183.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048183/BDB048183.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048183/BDB048183.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50195699 EC50 2393 nM Low DOI: 10.1016/j.bmcl.2006.09.028
PMID: 17005393 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50195699 IC50 21 nM High DOI: 10.1016/j.bmcl.2006.09.028
PMID: 17005393 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50195699 EC50 3 nM Very high DOI: 10.1016/j.bmcl.2006.09.028
PMID: 17005393 		1