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BDBM50252699

E3L049937

Internal ID: BDB049937

Activity data available Local docking-ready structure

Dock with P78352

Structure

/e3_file/ligand_db/generated/BDB049937/BDB049937.sdf

Basic Properties

Compound ID

E3L049937

Internal ID

BDB049937

Molecular formula

C18H30N4O10

Molecular weight

462.456000

Exact mass

462.196193

XLogP

-2.7710

TPSA

245.4500

HBA / HBD

8 / 8

Rotatable bonds

Heavy atoms / rings

32 / 0

Activity summary

Ki unknown 16000.00000000 nM
2 activity record(s) imported

InChIKey

WSIMGVDWHZEOAI-PREJHDKISA-N

SMILES

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

Aliases

BDBM50252699 (preferred) (S)-4-amino-5-((2S,3R)-1-((S)-3-carboxy-1-((S)-1-carboxy-2-methylpropylamino)-1-oxopropan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylamino)-5-oxopentanoic acid (source_name) BDBM50252699 (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:BDBM50252699	medium ; target=Disks large homolog 4

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50252699	Open	-	10.1021/jm800836w PMID: 18811137
PubChem	CID11619578	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](N)CCC(=O)O)[C@@H](C)O)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049937/BDB049937.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049937/BDB049937.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049937/BDB049937.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049937/BDB049937.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049937/BDB049937.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Disks large homolog 4 P78352 E3 ligase component	BindingDB:BDBM50252699	Ki	16000 nM	Low	DOI: 10.1021/jm800836w PMID: 18811137	1
Disks large homolog 4 P78352 E3 ligase component	BindingDB:BDBM50252699	Ki	22000 nM	Low	DOI: 10.1021/jm800836w PMID: 18811137	1