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Hemicalyculin A (5)

E3L002074
Internal ID: BDB002074
Activity data available Local docking-ready structure
Dock with Q15257
Structure
/e3_file/ligand_db/generated/BDB002074/BDB002074.sdf
Basic Properties
Compound ID
E3L002074
Internal ID
BDB002074
Molecular formula
C36H55N2O10P
Molecular weight
706.814000
Exact mass
706.359433
XLogP
5.1592
TPSA
202.7200
HBA / HBD
10 / 5
Rotatable bonds
15
Heavy atoms / rings
49 / 2
Activity summary
IC50 unknown 1.00000000 nM
1 activity record(s) imported
InChIKey
YGZQQXOPNYIONQ-FYYGBJJFSA-N
SMILES
CO[C@@H](C[C@H](O)C(C)[C@H](O)C(C)/C=C(C)/C(C)=C/C=C/C(C)=C/C#N)[C@H]1OC2(C[C@@H](O)[C@H](C)C(C/C=C/C#N)O2)C(C)(C)[C@H]1OP(=O)(O)O
Aliases
BDBM40777 (preferred) Hemicalyculin A (5) (source_name) BDBM40777 (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:BDBM40777 medium
; target=Serine/threonine-protein phosphatase 2A activator
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40777 Open - 10.1016/S1074-5521(02)00118-7 PMID: 11927256
PubChem CID52940014 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@@H](C[C@H](O)C(C)[C@H](O)C(C)/C=C(C)/C(C)=C/C=C/C(C)=C/C#N)[C@H]1OC2(C[C@@H](O)[C@H](C)C(C/C=C/C#N)O2)C(C)(C)[C@H]1OP(=O)(O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002074/BDB002074.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002074/BDB002074.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002074/BDB002074.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002074/BDB002074.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002074/BDB002074.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein phosphatase 2A activator
Q15257
E3 ligase component 		BindingDB:BDBM40777 IC50 1 nM Very high DOI: 10.1016/S1074-5521(02)00118-7
PMID: 11927256 		1