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BDBM50497673

E3L057876
Internal ID: BDB057876
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB057876/BDB057876.sdf
Basic Properties
Compound ID
E3L057876
Internal ID
BDB057876
Molecular formula
C46H76O4
Molecular weight
693.110000
Exact mass
692.574361
XLogP
11.8608
TPSA
66.7600
HBA / HBD
4 / 2
Rotatable bonds
19
Heavy atoms / rings
50 / 4
Activity summary
EC50 > 50000.00000000 nM
2 activity record(s) imported
InChIKey
IASUPFYZOZPFLS-VZIDHDPNSA-N
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1C=C2[C@@H]3CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O
Aliases
BDBM50497673 (preferred) BDBM50497673 (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:BDBM50497673 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50497673 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50497673 Open - 10.1021/np500234f PMID: 25437304
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1C=C2[C@@H]3CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057876/BDB057876.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057876/BDB057876.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057876/BDB057876.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057876/BDB057876.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057876/BDB057876.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
Q07869
E3 ligase component 		BindingDB:BDBM50497673 EC50 >50000 nM Low DOI: 10.1021/np500234f
PMID: 25437304 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50497673 EC50 >50000 nM Low DOI: 10.1021/np500234f
PMID: 25437304 		1