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BDBM50199773

E3L048302
Internal ID: BDB048302
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048302/BDB048302.sdf
Basic Properties
Compound ID
E3L048302
Internal ID
BDB048302
Molecular formula
C25H26ClNO4
Molecular weight
439.939000
Exact mass
439.155036
XLogP
5.9640
TPSA
68.6500
HBA / HBD
4 / 1
Rotatable bonds
10
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 88.00000000 nM
3 activity record(s) imported
InChIKey
PHVHNSMKCROBSA-GOSISDBHSA-N
SMILES
Cc1cc(OCC[C@@H](C)Oc2ccc(Cl)cc2-c2ccccn2)ccc1CCC(=O)O
Aliases
BDBM50199773 (preferred) 3-(4-((R)-3-(4-chloro-2-(pyridin-2-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid (source_name) BDBM50199773 (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:BDBM50199773 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50199773 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50199773 Open - 10.1016/j.bmcl.2006.11.029 PMID: 17129725
PubChem CID11247654 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(OCC[C@@H](C)Oc2ccc(Cl)cc2-c2ccccn2)ccc1CCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048302/BDB048302.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048302/BDB048302.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048302/BDB048302.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048302/BDB048302.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048302/BDB048302.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50199773 EC50 2980 nM Low DOI: 10.1016/j.bmcl.2006.11.029
PMID: 17129725 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50199773 IC50 88 nM High DOI: 10.1016/j.bmcl.2006.11.029
PMID: 17129725 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50199773 EC50 304 nM Moderate DOI: 10.1016/j.bmcl.2006.11.029
PMID: 17129725 		1