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BDBM50339538

E3L053136

Internal ID: BDB053136

Activity data available Local docking-ready structure

Dock with P78352

Structure

/e3_file/ligand_db/generated/BDB053136/BDB053136.sdf

Basic Properties

Compound ID

E3L053136

Internal ID

BDB053136

Molecular formula

C23H42N4O6

Molecular weight

470.611000

Exact mass

470.310435

XLogP

0.5306

TPSA

156.8600

HBA / HBD

6 / 6

Rotatable bonds

Heavy atoms / rings

33 / 1

Activity summary

Ki unknown 8100.00000000 nM
2 activity record(s) imported

InChIKey

DNBUGSJGXQUZHI-KWWJQKEASA-N

SMILES

CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NCCC1CCCCC1)[C@@H](C)O)C(=O)O

Aliases

BDBM50339538 (preferred) (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-(2-cyclohexylethylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid (source_name) BDBM50339538 (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:BDBM50339538	medium ; target=Disks large homolog 4

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50339538	Open	-	10.1021/jm1013924 PMID: 21322614
PubChem	CID51349857	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](C)NC(=O)[C@@H](NC(=O)[C@H](C)NCCC1CCCCC1)[C@@H](C)O)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053136/BDB053136.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053136/BDB053136.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053136/BDB053136.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053136/BDB053136.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053136/BDB053136.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Disks large homolog 4 P78352 E3 ligase component	BindingDB:BDBM50339538	Ki	89000 nM	Low	DOI: 10.1021/jm1013924 PMID: 21322614	1
Disks large homolog 4 P78352 E3 ligase component	BindingDB:BDBM50339538	Ki	8100 nM	Low	DOI: 10.1021/jm1013924 PMID: 21322614	1