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Tautomycin

E3L054223

Internal ID: BDB054223

Activity data available Local docking-ready structure

Dock with Q15257

Structure

/e3_file/ligand_db/generated/BDB054223/BDB054223.sdf

Basic Properties

Compound ID

E3L054223

Internal ID

BDB054223

Molecular formula

C41H66O13

Molecular weight

766.966000

Exact mass

766.450342

XLogP

4.7853

TPSA

192.1900

HBA / HBD

13 / 3

Rotatable bonds

Heavy atoms / rings

54 / 3

Activity summary

IC50 unknown 9400.00000000 nM
1 activity record(s) imported

InChIKey

RFCWHQNNCOJYTR-IRCAEPKSSA-N

SMILES

CO[C@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C

Aliases

BDBM50366883 (preferred) Tautomycin (source_name) BDBM50366883 (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:BDBM50366883	medium ; target=Serine/threonine-protein phosphatase 2A activator

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50366883	Open	-	10.1016/s0960-894x(03)00105-7 PMID: 12699763
PubChem	CID440646	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CO[C@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054223/BDB054223.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054223/BDB054223.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054223/BDB054223.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054223/BDB054223.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054223/BDB054223.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Serine/threonine-protein phosphatase 2A activator Q15257 E3 ligase component	BindingDB:BDBM50366883	IC50	9400 nM	Low	DOI: 10.1016/s0960-894x(03)00105-7 PMID: 12699763	1