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BDBM50641986

E3L064905

Internal ID: BDB064905

Activity data available Local docking-ready structure

Dock with Q13191

Structure

/e3_file/ligand_db/generated/BDB064905/BDB064905.sdf

Basic Properties

Compound ID

E3L064905

Internal ID

BDB064905

Molecular formula

C29H32N4O10

Molecular weight

596.593000

Exact mass

596.211843

XLogP

3.3428

TPSA

170.8700

HBA / HBD

10 / 1

Rotatable bonds

Heavy atoms / rings

43 / 4

Activity summary

IC50 unknown 4900.00000000 nM
1 activity record(s) imported

InChIKey

DXFXIABIHSVJII-DEXQXJORSA-N

SMILES

CCOc1ccc2ccc(OCC(=O)N3[C@H](c4cc([N+](=O)[O-])cc(OC)c4OCC)N(C)C(=O)[C@@H]3C)nc2c1CC(=O)O

Aliases

BDBM50641986 (preferred) 2-[7-ethoxy-2-[2-[(2R,5S)-2-(2-ethoxy-3-methoxy-5-nitrophenyl)-3,5-dimethyl-4-oxoimidazolidin-1-yl]-2-oxoethoxy]quinolin-8-yl]acetic acid (source_name) BDBM50641986 (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:BDBM50641986	medium ; target=E3 ubiquitin-protein ligase CBL-B

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50641986	Open	-	10.7270/Q2RF60P5 PMID: 38894924
PubChem	CID177381703	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCOc1ccc2ccc(OCC(=O)N3[C@H](c4cc([N+](=O)[O-])cc(OC)c4OCC)N(C)C(=O)[C@@H]3C)nc2c1CC(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064905/BDB064905.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064905/BDB064905.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064905/BDB064905.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB064905/BDB064905.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB064905/BDB064905.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase CBL-B Q13191 E3 ligase component	BindingDB:BDBM50641986	IC50	4900 nM	Low	DOI: 10.7270/Q2RF60P5 PMID: 38894924	1