E3Docker 2.0

BDBM50581861

E3L061412

Internal ID: BDB061412

Activity data available Local docking-ready structure

Dock with Q13191

Structure

/e3_file/ligand_db/generated/BDB061412/BDB061412.sdf

Basic Properties

Compound ID

E3L061412

Internal ID

BDB061412

Molecular formula

C35N4O2+2

Molecular weight

508.411000

Exact mass

508.001028

XLogP

0.5094

TPSA

62.3400

HBA / HBD

2 / 0

Rotatable bonds

Heavy atoms / rings

41 / 0

Activity summary

IC50 unknown 6500.00000000 nM
1 activity record(s) imported

InChIKey

GOMFZUFHIGLCCV-UHFFFAOYSA-N

SMILES

[C]C([C])=[C][C][C]/C([C])=[C]/[C][C]/C([C])=[C]/[C][C]/C([C])=[C]/C(=O)[N][C][C][C][N+]([C])([C])[C][C][C][C][N+]([C])([C])[C][C][C][N][C]=O

Aliases

BDBM50581861 (preferred) BDBM50581861 (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:BDBM50581861	medium ; target=E3 ubiquitin-protein ligase CBL-B

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50581861	Open	-	10.1021/acs.jnatprod.1c00367 PMID: 34038132

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	[C]C([C])=[C][C][C]/C([C])=[C]/[C][C]/C([C])=[C]/[C][C]/C([C])=[C]/C(=O)[N][C][C][C][N+]([C])([C])[C][C][C][C][N+]([C])([C])[C][C][C][N][C]=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061412/BDB061412.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061412/BDB061412.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061412/BDB061412.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB061412/BDB061412.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB061412/BDB061412.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase CBL-B Q13191 E3 ligase component	BindingDB:BDBM50581861	IC50	6500 nM	Low	DOI: 10.1021/acs.jnatprod.1c00367 PMID: 34038132	1