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BDBM50253261

E3L049988

Internal ID: BDB049988

Activity data available Local docking-ready structure

Dock with P78352

Structure

/e3_file/ligand_db/generated/BDB049988/BDB049988.sdf

Basic Properties

Compound ID

E3L049988

Internal ID

BDB049988

Molecular formula

C18H31N5O9

Molecular weight

461.472000

Exact mass

461.212178

XLogP

-3.3687

TPSA

251.2400

HBA / HBD

8 / 8

Rotatable bonds

Heavy atoms / rings

32 / 0

Activity summary

Ki unknown 29000.00000000 nM
2 activity record(s) imported

InChIKey

XMNHLAFMWAEDQB-RMIALFOJSA-N

SMILES

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

Aliases

BDBM50253261 (preferred) (S)-4-amino-5-((S)-1-((S)-5-amino-1-((S)-1-carboxy-2-methylpropylamino)-1,5-dioxopentan-2-ylamino)-3-hydroxy-1-oxopropan-2-ylamino)-5-oxopentanoic acid (source_name) BDBM50253261 (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:BDBM50253261	medium ; target=Disks large homolog 4

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50253261	Open	-	10.1021/jm800836w PMID: 18811137
PubChem	CID44568998	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](CCC(N)=O)NC(=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/BDB049988/BDB049988.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049988/BDB049988.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049988/BDB049988.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049988/BDB049988.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049988/BDB049988.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Disks large homolog 4 P78352 E3 ligase component	BindingDB:BDBM50253261	Ki	57000 nM	Low	DOI: 10.1021/jm800836w PMID: 18811137	1
Disks large homolog 4 P78352 E3 ligase component	BindingDB:BDBM50253261	Ki	29000 nM	Low	DOI: 10.1021/jm800836w PMID: 18811137	1