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BDBM50253222

E3L049983

Internal ID: BDB049983

Activity data available Local docking-ready structure

Dock with P78352

Structure

/e3_file/ligand_db/generated/BDB049983/BDB049983.sdf

Basic Properties

Compound ID

E3L049983

Internal ID

BDB049983

Molecular formula

C18H30N4O10

Molecular weight

462.456000

Exact mass

462.196193

XLogP

-2.8173

TPSA

236.6600

HBA / HBD

8 / 7

Rotatable bonds

Heavy atoms / rings

32 / 0

Activity summary

Ki unknown 78000.00000000 nM
2 activity record(s) imported

InChIKey

YTNSANDMIXPEOB-RMIALFOJSA-N

SMILES

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

Aliases

BDBM50253222 (preferred) (S)-4-amino-5-((S)-1-(((S)-3-carboxy-1-((S)-1-carboxy-2-methylpropylamino)-1-oxopropan-2-yl)(methyl)amino)-3-hydroxy-1-oxopropan-2-ylamino)-5-oxopentanoic acid (source_name) BDBM50253222 (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:BDBM50253222	medium ; target=Disks large homolog 4

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50253222	Open	-	10.1021/jm800836w PMID: 18811137
PubChem	CID44568990	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)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049983/BDB049983.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049983/BDB049983.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049983/BDB049983.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049983/BDB049983.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049983/BDB049983.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Disks large homolog 4 P78352 E3 ligase component	BindingDB:BDBM50253222	Ki	87000 nM	Low	DOI: 10.1021/jm800836w PMID: 18811137	1
Disks large homolog 4 P78352 E3 ligase component	BindingDB:BDBM50253222	Ki	78000 nM	Low	DOI: 10.1021/jm800836w PMID: 18811137	1