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Calyculin A 11,13,21-triacetate (12)

E3L002076
Internal ID: BDB002076
Activity data available Local docking-ready structure
Dock with Q15257
Structure
/e3_file/ligand_db/generated/BDB002076/BDB002076.sdf
Basic Properties
Compound ID
E3L002076
Internal ID
BDB002076
Molecular formula
C56H87N4O18P
Molecular weight
1135.296000
Exact mass
1134.575299
XLogP
6.4014
TPSA
305.2000
HBA / HBD
19 / 5
Rotatable bonds
29
Heavy atoms / rings
79 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
GZELBSXZZSFBCW-BNLOXGLPSA-N
SMILES
COC[C@@H](C(O)[C@H](O)C(=O)NCCC(C)c1nc(/C=C/CC2OC3(C[C@@H](OC(C)=O)[C@@H]2C)O[C@H]([C@H](C[C@H](OC(C)=O)C(C)[C@H](OC(C)=O)C(C)/C=C(C)/C(C)=C/C=C/C(C)=C/C#N)OC)[C@H](OP(=O)(O)O)C3(C)C)co1)N(C)C
Aliases
BDBM40779 (preferred) Calyculin A 11,13,21-triacetate (12) (source_name) BDBM40779 (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:BDBM40779 medium
; target=Serine/threonine-protein phosphatase 2A activator
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40779 Open - 10.1016/S1074-5521(02)00118-7 PMID: 11927256
PubChem CID52940016 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC[C@@H](C(O)[C@H](O)C(=O)NCCC(C)c1nc(/C=C/CC2OC3(C[C@@H](OC(C)=O)[C@@H]2C)O[C@H]([C@H](C[C@H](OC(C)=O)C(C)[C@H](OC(C)=O)C(C)/C=C(C)/C(C)=C/C=C/C(C)=C/C#N)OC)[C@H](OP(=O)(O)O)C3(C)C)co1)N(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002076/BDB002076.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002076/BDB002076.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002076/BDB002076.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002076/BDB002076.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002076/BDB002076.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein phosphatase 2A activator
Q15257
E3 ligase component 		BindingDB:BDBM40779 IC50 >10000 nM Low DOI: 10.1016/S1074-5521(02)00118-7
PMID: 11927256 		1