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BDBM50214960

E3L048713
Internal ID: BDB048713
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048713/BDB048713.sdf
Basic Properties
Compound ID
E3L048713
Internal ID
BDB048713
Molecular formula
C29H26O5S
Molecular weight
486.589000
Exact mass
486.150095
XLogP
6.6535
TPSA
68.9000
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
EC50 unknown 5800.00000000 nM
2 activity record(s) imported
InChIKey
GZCUEFCZRAEUJI-PLNGDYQASA-N
SMILES
Cc1cc2cc(C(C#Cc3ccc(C)s3)/C=C\COc3ccc(OCC(=O)O)c(C)c3)ccc2o1
Aliases
BDBM50214960 (preferred) (Z)-2-(2-methyl-4-(4-(2-methylbenzofuran-5-yl)-6-(5-methylthiophen-2-yl)hex-2-en-5-ynyloxy)phenoxy)acetic acid (source_name) BDBM50214960 (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:BDBM50214960 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50214960 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50214960 Open - 10.1016/j.bmcl.2007.05.051 PMID: 17553681
PubChem CID44432853 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2cc(C(C#Cc3ccc(C)s3)/C=C\COc3ccc(OCC(=O)O)c(C)c3)ccc2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048713/BDB048713.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048713/BDB048713.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048713/BDB048713.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048713/BDB048713.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048713/BDB048713.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50214960 EC50 5800 nM Low DOI: 10.1016/j.bmcl.2007.05.051
PMID: 17553681 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50214960 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2007.05.051
PMID: 17553681 		1