E3Docker 2.0

H-Ala-Thr-Asp-Val-OH

E3L053141

Internal ID: BDB053141

Activity data available Local docking-ready structure

Dock with P78352

Structure

/e3_file/ligand_db/generated/BDB053141/BDB053141.sdf

Basic Properties

Compound ID

E3L053141

Internal ID

BDB053141

Molecular formula

C16H28N4O8

Molecular weight

404.420000

Exact mass

404.190714

XLogP

-2.6159

TPSA

208.1500

HBA / HBD

7 / 7

Rotatable bonds

Heavy atoms / rings

28 / 0

Activity summary

Ki unknown 38000.00000000 nM
1 activity record(s) imported

InChIKey

SBSGEUBHXXHNBQ-RWRJDSDZSA-N

SMILES

CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)O

Aliases

BDBM50339544 (preferred) H-Ala-Thr-Asp-Val-OH (source_name) BDBM50339544 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P78352	DLG4;PSD95 Disks large homolog 4	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50339544	medium ; target=Disks large homolog 4

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50339544	Open	-	10.1021/jm1013924 PMID: 21322614
PubChem	CID51349853	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053141/BDB053141.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053141/BDB053141.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053141/BDB053141.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053141/BDB053141.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053141/BDB053141.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Disks large homolog 4 P78352 E3 ligase component	BindingDB:BDBM50339544	Ki	38000 nM	Low	DOI: 10.1021/jm1013924 PMID: 21322614	1