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Ergosteryl palmitate

E3L057874
Internal ID: BDB057874
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB057874/BDB057874.sdf
Basic Properties
Compound ID
E3L057874
Internal ID
BDB057874
Molecular formula
C44H74O2
Molecular weight
635.074000
Exact mass
634.568882
XLogP
13.3630
TPSA
26.3000
HBA / HBD
2 / 0
Rotatable bonds
19
Heavy atoms / rings
46 / 4
Activity summary
EC50 > 50000.00000000 nM
2 activity record(s) imported
InChIKey
OJDWINNMESMCGK-NXCSPJMSSA-N
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC=C3[C@@H]4CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC[C@@H]32)C1
Aliases
BDBM50497671 (preferred) Ergosteryl palmitate (source_name) BDBM50497671 (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:BDBM50497671 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50497671 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50497671 Open - 10.1021/np500234f PMID: 25437304
PubChem CID57339245 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC=C3[C@@H]4CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC[C@@H]32)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057874/BDB057874.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057874/BDB057874.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057874/BDB057874.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057874/BDB057874.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057874/BDB057874.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50497671 EC50 >50000 nM Low DOI: 10.1021/np500234f
PMID: 25437304 		1
Peroxisome proliferator-activated receptor gamma
Q07869
E3 ligase component 		BindingDB:BDBM50497671 EC50 >50000 nM Low DOI: 10.1021/np500234f
PMID: 25437304 		1