< Back to small molecule database

BDBM50192829

E3L047985
Internal ID: BDB047985
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047985/BDB047985.sdf
Basic Properties
Compound ID
E3L047985
Internal ID
BDB047985
Molecular formula
C26H27NO5
Molecular weight
433.504000
Exact mass
433.188923
XLogP
5.4087
TPSA
79.9800
HBA / HBD
4 / 1
Rotatable bonds
10
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 6100.00000000 nM
8 activity record(s) imported
InChIKey
WZFMWAHUFRLQRH-XDJHFCHBSA-N
SMILES
C/C(=C\COc1ccccc1CN(C)C(=O)c1ccc(-c2ccco2)cc1)CCC(=O)O
Aliases
BDBM50192829 (preferred) (E)-6-[2-[[[4-(furan-2-yl)phenyl]carbonyl-methyl-amino]methyl]phenoxy]-4-methyl-hex-4-enoic acid (source_name) BDBM50192829 (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:BDBM50192829 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50192829 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50192829 Open - 10.1016/j.bmcl.2017.10.037; 10.1016/j.bmcl.2017.11.006; 10.1021/acsmedchemlett.8b00287 PMID: 29103972; 29275935; 30258544
PubChem CID121269371 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C(=C\COc1ccccc1CN(C)C(=O)c1ccc(-c2ccco2)cc1)CCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047985/BDB047985.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047985/BDB047985.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047985/BDB047985.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047985/BDB047985.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047985/BDB047985.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50192829 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2017.10.037
PMID: 29103972 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50192829 EC50 6100 nM Low DOI: 10.1016/j.bmcl.2017.11.006
PMID: 29275935 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50192829 EC50 6100 nM Low DOI: 10.1016/j.bmcl.2017.10.037
PMID: 29103972 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50192829 EC50 6100 nM Low DOI: 10.1021/acsmedchemlett.8b00287
PMID: 30258544 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50192829 EC50 >10000 nM Low DOI: 10.1021/acsmedchemlett.8b00287
PMID: 30258544 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50192829 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2017.10.037
PMID: 29103972 		2 source records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50192829 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2017.11.006
PMID: 29275935 		1