E3Docker 2.0

C9/C35-calyculin (16)

E3L002080

Internal ID: BDB002080

Activity data available Local docking-ready structure

Dock with Q15257

Structure

/e3_file/ligand_db/generated/BDB002080/BDB002080.sdf

Basic Properties

Compound ID

E3L002080

Internal ID

BDB002080

Molecular formula

C23H45O12P

Molecular weight

544.575000

Exact mass

544.264864

XLogP

0.1453

TPSA

195.6000

HBA / HBD

10 / 7

Rotatable bonds

Heavy atoms / rings

36 / 2

Activity summary

IC50 > 10000.00000000 nM
1 activity record(s) imported

InChIKey

SCODTJMBFWXISK-VLLUNRDZSA-N

SMILES

CO[C@@H](C[C@H](O)C(C)[C@H](O)C(C)CO)[C@H]1OC2(C[C@@H](O)[C@H](C)C(CCO)O2)C(C)(C)[C@H]1OP(=O)(O)O

Aliases

BDBM40783 (preferred) C9/C35-calyculin (16) (source_name) BDBM40783 (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:BDBM40783	medium ; target=Serine/threonine-protein phosphatase 2A activator

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM40783	Open	-	10.1016/S1074-5521(02)00118-7 PMID: 11927256
PubChem	CID52940020	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)CO)[C@H]1OC2(C[C@@H](O)[C@H](C)C(CCO)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/BDB002080/BDB002080.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB002080/BDB002080.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB002080/BDB002080.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB002080/BDB002080.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB002080/BDB002080.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Serine/threonine-protein phosphatase 2A activator Q15257 E3 ligase component	BindingDB:BDBM40783	IC50	>10000 nM	Low	DOI: 10.1016/S1074-5521(02)00118-7 PMID: 11927256	1