E3Docker 2.0

BDBM50222937

E3L048880

Internal ID: BDB048880

Activity data available Local docking-ready structure

Dock with Q15257

Structure

/e3_file/ligand_db/generated/BDB048880/BDB048880.sdf

Basic Properties

Compound ID

E3L048880

Internal ID

BDB048880

Molecular formula

C30H51BrO8

Molecular weight

619.634000

Exact mass

618.276731

XLogP

4.2812

TPSA

117.8400

HBA / HBD

8 / 4

Rotatable bonds

Heavy atoms / rings

39 / 4

Activity summary

IC50 < 10000.00000000 nM
1 activity record(s) imported

InChIKey

BTRUPJNJODXUNZ-FXHFSRJKSA-N

SMILES

CC(C)(O)[C@H]1CC[C@](C)([C@@H](O)CC[C@](O)(CO)C2=CC[C@H]3O[C@@H]([C@]4(C)CC[C@@H](Br)C(C)(C)O4)CC[C@]3(C)O2)O1

Aliases

BDBM50222937 (preferred) BDBM50222937 (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:BDBM50222937	medium ; target=Serine/threonine-protein phosphatase 2A activator

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50222937	Open	-	10.1016/s0960-894x(03)00136-7 PMID: 12657259

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)(O)[C@H]1CC[C@](C)([C@@H](O)CC[C@](O)(CO)C2=CC[C@H]3O[C@@H]([C@]4(C)CC[C@@H](Br)C(C)(C)O4)CC[C@]3(C)O2)O1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048880/BDB048880.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048880/BDB048880.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048880/BDB048880.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048880/BDB048880.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048880/BDB048880.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Serine/threonine-protein phosphatase 2A activator Q15257 E3 ligase component	BindingDB:BDBM50222937	IC50	<10000 nM	Uncertain	DOI: 10.1016/s0960-894x(03)00136-7 PMID: 12657259	1