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BDBM50194968

E3L048120
Internal ID: BDB048120
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048120/BDB048120.sdf
Basic Properties
Compound ID
E3L048120
Internal ID
BDB048120
Molecular formula
C24H24ClNO5
Molecular weight
441.911000
Exact mass
441.134301
XLogP
5.0993
TPSA
77.8800
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 13.00000000 nM
4 activity record(s) imported
InChIKey
FVHQEMSSJWJWJA-UHFFFAOYSA-N
SMILES
COC(Cc1ccc(OCCc2ccc(Oc3cccc(Cl)c3)cc2C)nc1)C(=O)O
Aliases
BDBM50194968 (preferred) 3-(6-(4-(3-Chlorophenoxy)-2-methylphenethoxy)pyridin-3-yl)-2-methoxypropanoic acid (source_name) BDBM50194968 (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:BDBM50194968 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50194968 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50194968 Open - 10.1016/j.bmcl.2006.08.110 PMID: 16973358
PubChem CID44419778 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(Cc1ccc(OCCc2ccc(Oc3cccc(Cl)c3)cc2C)nc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048120/BDB048120.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048120/BDB048120.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048120/BDB048120.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048120/BDB048120.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048120/BDB048120.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50194968 EC50 133 nM Moderate DOI: 10.1016/j.bmcl.2006.08.110
PMID: 16973358 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50194968 EC50 13 nM High DOI: 10.1016/j.bmcl.2006.08.110
PMID: 16973358 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50194968 EC50 50 nM High DOI: 10.1016/j.bmcl.2006.08.110
PMID: 16973358 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50194968 Ki 15 nM High DOI: 10.1016/j.bmcl.2006.08.110
PMID: 16973358 		1