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BDBM50214957

E3L048711
Internal ID: BDB048711
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048711/BDB048711.sdf
Basic Properties
Compound ID
E3L048711
Internal ID
BDB048711
Molecular formula
C27H23BrO3S
Molecular weight
507.449000
Exact mass
506.055128
XLogP
6.7047
TPSA
46.5300
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
32 / 3
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
RNMYQCPIRFZQRK-YVMONPNESA-N
SMILES
Cc1cc(SC/C=C\C(C#Cc2ccccc2)c2ccc(Br)cc2)ccc1OCC(=O)O
Aliases
BDBM50214957 (preferred) (Z)-2-(4-(4-(4-bromophenyl)-6-phenylhex-2-en-5-ynylthio)-2-methylphenoxy)acetic acid (source_name) BDBM50214957 (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:BDBM50214957 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50214957 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50214957 Open - 10.1016/j.bmcl.2007.05.051 PMID: 17553681
PubChem CID44432832 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(SC/C=C\C(C#Cc2ccccc2)c2ccc(Br)cc2)ccc1OCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048711/BDB048711.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048711/BDB048711.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048711/BDB048711.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048711/BDB048711.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048711/BDB048711.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50214957 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2007.05.051
PMID: 17553681 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50214957 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2007.05.051
PMID: 17553681 		1