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BDBM50581863

E3L061414

Internal ID: BDB061414

Activity data available Local docking-ready structure

Dock with Q13191

Structure

/e3_file/ligand_db/generated/BDB061414/BDB061414.sdf

Basic Properties

Compound ID

E3L061414

Internal ID

BDB061414

Molecular formula

C36H68N4O3+2

Molecular weight

604.965000

Exact mass

604.528045

XLogP

6.4618

TPSA

81.4200

HBA / HBD

4 / 2

Rotatable bonds

Heavy atoms / rings

43 / 0

Activity summary

IC50 unknown 6500.00000000 nM
1 activity record(s) imported

InChIKey

CCXZTIYAVJHDFR-PXHFYUSRSA-O

SMILES

C=C(C)C(CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(=O)NCCC[N+](C)(C)CCCC[N+](C)(C)CCCN)OC(C)=O

Aliases

BDBM50581863 (preferred) 3-[[(2E,6E,10E)-14-acetyloxy-3,7,11,15-tetramethylhexadeca-2,6,10,15-tetraenoyl]amino]propyl-[4-[3-aminopropyl(dimethyl)azaniumyl]butyl]-dimethylazanium (source_name) BDBM50581863 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q13191	CBLB;RNF56;Nbla00127 E3 ubiquitin-protein ligase CBL-B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50581863	medium ; target=E3 ubiquitin-protein ligase CBL-B

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50581863	Open	-	10.1021/acs.jnatprod.1c00367 PMID: 34038132
PubChem	CID166636192	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C=C(C)C(CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(=O)NCCC[N+](C)(C)CCCC[N+](C)(C)CCCN)OC(C)=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061414/BDB061414.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061414/BDB061414.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061414/BDB061414.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB061414/BDB061414.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB061414/BDB061414.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase CBL-B Q13191 E3 ligase component	BindingDB:BDBM50581863	IC50	6500 nM	Low	DOI: 10.1021/acs.jnatprod.1c00367 PMID: 34038132	1