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GW 409544

E3L043785
Internal ID: BDB043785
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB043785/BDB043785.sdf
Basic Properties
Compound ID
E3L043785
Internal ID
BDB043785
Molecular formula
C31H30N2O5
Molecular weight
510.590000
Exact mass
510.215472
XLogP
5.6435
TPSA
101.6600
HBA / HBD
6 / 2
Rotatable bonds
12
Heavy atoms / rings
38 / 4
Activity summary
EC50 unknown 0.28000000 nM
3 activity record(s) imported
InChIKey
GGUVRMBIEPYOKL-WMVCGJOFSA-N
SMILES
C/C(=C/C(=O)c1ccccc1)N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
Aliases
BDBM50013727 (preferred) GW 409544 (source_name) BDBM50013727 (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:BDBM50013727 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50013727 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50013727 Open - 10.1016/j.bmcl.2018.03.010; 10.1016/j.bmcl.2014.03.090 PMID: 29628329; 24745969
PubChem CID446642 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C(=C/C(=O)c1ccccc1)N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043785/BDB043785.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043785/BDB043785.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043785/BDB043785.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043785/BDB043785.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043785/BDB043785.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50013727 EC50 240 nM Moderate DOI: 10.1016/j.bmcl.2014.03.090
PMID: 24745969 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50013727 EC50 2.3 nM Very high DOI: 10.1016/j.bmcl.2018.03.010
PMID: 29628329 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50013727 EC50 0.28 nM Very high DOI: 10.1016/j.bmcl.2018.03.010
PMID: 29628329 		1