E3Docker 2.0

16-Hydroxydehydro-thyrsiferol

E3L048879

Internal ID: BDB048879

Activity data available Local docking-ready structure

Dock with Q15257

Structure

/e3_file/ligand_db/generated/BDB048879/BDB048879.sdf

Basic Properties

Compound ID

E3L048879

Internal ID

BDB048879

Molecular formula

C30H51BrO7

Molecular weight

603.635000

Exact mass

602.281816

XLogP

4.9596

TPSA

97.6100

HBA / HBD

7 / 3

Rotatable bonds

Heavy atoms / rings

38 / 4

Activity summary

IC50 < 10000.00000000 nM
1 activity record(s) imported

InChIKey

KTOZPNYVCJGXGK-KBOVLUHGSA-N

SMILES

C=C([C@@H](O)C[C@H](O)[C@@]1(C)CC[C@H](C(C)(C)O)O1)[C@H]1CC[C@H]2O[C@@H]([C@]3(C)CC[C@@H](Br)C(C)(C)O3)CC[C@]2(C)O1

Aliases

BDBM50222936 (preferred) 16-Hydroxydehydro-thyrsiferol (source_name) BDBM50222936 (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:BDBM50222936	medium ; target=Serine/threonine-protein phosphatase 2A activator

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50222936	Open	-	10.1016/s0960-894x(03)00136-7 PMID: 12657259
PubChem	CID10326288	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C=C([C@@H](O)C[C@H](O)[C@@]1(C)CC[C@H](C(C)(C)O)O1)[C@H]1CC[C@H]2O[C@@H]([C@]3(C)CC[C@@H](Br)C(C)(C)O3)CC[C@]2(C)O1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048879/BDB048879.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048879/BDB048879.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048879/BDB048879.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048879/BDB048879.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048879/BDB048879.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Serine/threonine-protein phosphatase 2A activator Q15257 E3 ligase component	BindingDB:BDBM50222936	IC50	<10000 nM	Uncertain	DOI: 10.1016/s0960-894x(03)00136-7 PMID: 12657259	1