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BDBM50127375

E3L046219
Internal ID: BDB046219
Activity data available Local docking-ready structure
Dock with Q15257
Structure
/e3_file/ligand_db/generated/BDB046219/BDB046219.sdf
Basic Properties
Compound ID
E3L046219
Internal ID
BDB046219
Molecular formula
C40H68O12
Molecular weight
740.972000
Exact mass
740.471078
XLogP
5.4163
TPSA
186.1200
HBA / HBD
11 / 4
Rotatable bonds
21
Heavy atoms / rings
52 / 2
Activity summary
IC50 unknown 4000.00000000 nM
1 activity record(s) imported
InChIKey
GWMVRWABGZUAHZ-YSOIJUGWSA-N
SMILES
CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)/C=C(\C)C(=O)O)C(C)C
Aliases
BDBM50127375 (preferred) BDBM50127375 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q15257 PTPA;PPP2R4
Serine/threonine-protein phosphatase 2A activator		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50127375 medium
; target=Serine/threonine-protein phosphatase 2A activator
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50127375 Open - 10.1016/s0960-894x(03)00105-7 PMID: 12699763
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)/C=C(\C)C(=O)O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046219/BDB046219.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046219/BDB046219.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046219/BDB046219.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046219/BDB046219.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046219/BDB046219.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein phosphatase 2A activator
Q15257
E3 ligase component 		BindingDB:BDBM50127375 IC50 4000 nM Low DOI: 10.1016/s0960-894x(03)00105-7
PMID: 12699763 		1