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BDBM50157057

E3L047027
Internal ID: BDB047027
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047027/BDB047027.sdf
Basic Properties
Compound ID
E3L047027
Internal ID
BDB047027
Molecular formula
C27H26O5
Molecular weight
430.500000
Exact mass
430.178024
XLogP
5.3317
TPSA
64.9900
HBA / HBD
4 / 1
Rotatable bonds
10
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 7.00000000 nM
6 activity record(s) imported
InChIKey
KNNHPJKYTMZLEP-SANMLTNESA-N
SMILES
CO[C@@H](Cc1ccc(C#CCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
Aliases
BDBM50157057 (preferred) (S)-2-Methoxy-3-{4-[5-(4-phenoxy-phenoxy)-pent-1-ynyl]-phenyl}-propionic acid (source_name) BDBM50157057 (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:BDBM50157057 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50157057 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50157057 Open - 10.1016/j.bmcl.2004.10.042; 10.1016/j.bmc.2012.04.005 PMID: 15582409; 22564380
PubChem CID10113515 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@@H](Cc1ccc(C#CCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047027/BDB047027.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047027/BDB047027.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047027/BDB047027.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047027/BDB047027.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047027/BDB047027.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50157057 IC50 770 nM Moderate DOI: 10.1016/j.bmcl.2004.10.042
PMID: 15582409 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50157057 IC50 769 nM Moderate DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50157057 EC50 2622 nM Low DOI: 10.1016/j.bmcl.2004.10.042
PMID: 15582409 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50157057 IC50 7 nM Very high DOI: 10.1016/j.bmcl.2004.10.042
PMID: 15582409 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50157057 IC50 7 nM Very high DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50157057 EC50 239 nM Moderate DOI: 10.1016/j.bmcl.2004.10.042
PMID: 15582409 		1