< Back to small molecule database

C1/C34-Calyculin A (15)

E3L002079
Internal ID: BDB002079
Activity data available Local docking-ready structure
Dock with Q15257
Structure
/e3_file/ligand_db/generated/BDB002079/BDB002079.sdf
Basic Properties
Compound ID
E3L002079
Internal ID
BDB002079
Molecular formula
C44H68N3O13P
Molecular weight
878.010000
Exact mass
877.448976
XLogP
5.3829
TPSA
254.2900
HBA / HBD
13 / 7
Rotatable bonds
21
Heavy atoms / rings
61 / 3
Activity summary
IC50 unknown 1.10000000 nM
1 activity record(s) imported
InChIKey
VIFOVINDEXWVQN-GVXXWCIGSA-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/c3coc(C(C)CCNC(=O)CO)n3)O2)C(C)(C)[C@H]1OP(=O)(O)O
Aliases
BDBM40782 (preferred) C1/C34-Calyculin A (15) (source_name) BDBM40782 (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:BDBM40782 medium
; target=Serine/threonine-protein phosphatase 2A activator
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40782 Open - 10.1016/S1074-5521(02)00118-7 PMID: 11927256
PubChem CID52940019 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/c3coc(C(C)CCNC(=O)CO)n3)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/BDB002079/BDB002079.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002079/BDB002079.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002079/BDB002079.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002079/BDB002079.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002079/BDB002079.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein phosphatase 2A activator
Q15257
E3 ligase component 		BindingDB:BDBM40782 IC50 1.1 nM Very high DOI: 10.1016/S1074-5521(02)00118-7
PMID: 11927256 		1