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Des-N-methylcalyculin A (20)

E3L002083
Internal ID: BDB002083
Activity data available Local docking-ready structure
Dock with Q15257
Structure
/e3_file/ligand_db/generated/BDB002083/BDB002083.sdf
Basic Properties
Compound ID
E3L002083
Internal ID
BDB002083
Molecular formula
C49H79N4O15P
Molecular weight
995.158000
Exact mass
994.527954
XLogP
4.3468
TPSA
295.7800
HBA / HBD
16 / 9
Rotatable bonds
26
Heavy atoms / rings
69 / 3
Activity summary
IC50 unknown 1.00000000 nM
1 activity record(s) imported
InChIKey
DRJFFABFDXTDCD-IICAFRLSSA-N
SMILES
CN[C@@H](COC)C(O)[C@H](O)C(=O)NCCC(C)c1nc(/C=C/CC2OC3(C[C@@H](O)[C@@H]2C)O[C@H]([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)OC)[C@H](OP(=O)(O)O)C3(C)C)co1
Aliases
BDBM40787 (preferred) Des-N-methylcalyculin A (20) (source_name) BDBM40787 (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:BDBM40787 medium
; target=Serine/threonine-protein phosphatase 2A activator
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40787 Open - 10.1016/S1074-5521(02)00118-7 PMID: 11927256
PubChem CID52940023 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@@H](COC)C(O)[C@H](O)C(=O)NCCC(C)c1nc(/C=C/CC2OC3(C[C@@H](O)[C@@H]2C)O[C@H]([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)OC)[C@H](OP(=O)(O)O)C3(C)C)co1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002083/BDB002083.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002083/BDB002083.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002083/BDB002083.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002083/BDB002083.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002083/BDB002083.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein phosphatase 2A activator
Q15257
E3 ligase component 		BindingDB:BDBM40787 IC50 1 nM Very high DOI: 10.1016/S1074-5521(02)00118-7
PMID: 11927256 		1