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Calyculin J (14)

E3L002078
Internal ID: BDB002078
Activity data available Local docking-ready structure
Dock with Q15257
Structure
/e3_file/ligand_db/generated/BDB002078/BDB002078.sdf
Basic Properties
Compound ID
E3L002078
Internal ID
BDB002078
Molecular formula
C50H82BrN4O15P
Molecular weight
1090.097000
Exact mass
1088.469767
XLogP
5.6945
TPSA
275.9900
HBA / HBD
16 / 7
Rotatable bonds
29
Heavy atoms / rings
71 / 3
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
MTGXNHUJVSHDRT-BWMKULBOSA-N
SMILES
CC[C@H](O)CC1(OCC/C=C/c2coc(C(C)CCNC(=O)[C@@H](O)C(O)[C@H](COC)N(C)C)n2)O[C@H]([C@H](C[C@H](O)C(C)C2OC(C)(/C(C)=C/C=C/C(C)=C/C#N)[C@H](Br)[C@H]2C)OC)[C@H](OP(=O)(O)O)C1(C)C
Aliases
BDBM40781 (preferred) Calyculin J (14) (source_name) BDBM40781 (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:BDBM40781 medium
; target=Serine/threonine-protein phosphatase 2A activator
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40781 Open - 10.1016/S1074-5521(02)00118-7 PMID: 11927256
PubChem CID52940018 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](O)CC1(OCC/C=C/c2coc(C(C)CCNC(=O)[C@@H](O)C(O)[C@H](COC)N(C)C)n2)O[C@H]([C@H](C[C@H](O)C(C)C2OC(C)(/C(C)=C/C=C/C(C)=C/C#N)[C@H](Br)[C@H]2C)OC)[C@H](OP(=O)(O)O)C1(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002078/BDB002078.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002078/BDB002078.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002078/BDB002078.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002078/BDB002078.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002078/BDB002078.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein phosphatase 2A activator
Q15257
E3 ligase component 		BindingDB:BDBM40781 IC50 20 nM High DOI: 10.1016/S1074-5521(02)00118-7
PMID: 11927256 		1