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Ac-Asp-Gly-Tyr(PO3H2)-Thr-Pro-Glu-Pro-Ala-NH2

E3L060871

Internal ID: BDB060871

Activity data available Local docking-ready structure

Dock with Q13191

Structure

/e3_file/ligand_db/generated/BDB060871/BDB060871.sdf

Basic Properties

Compound ID

E3L060871

Internal ID

BDB060871

Molecular formula

C39H56N9O18P

Molecular weight

969.896000

Exact mass

969.348093

XLogP

-4.5318

TPSA

419.9000

HBA / HBD

14 / 12

Rotatable bonds

Heavy atoms / rings

67 / 3

Activity summary

IC50 unknown 10620.00000000 nM
2 activity record(s) imported

InChIKey

CGTSGBMUOHKCQF-SQBWXGGLSA-N

SMILES

CC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O

Aliases

BDBM50570682 (preferred) Ac-Asp-Gly-Tyr(PO3H2)-Thr-Pro-Glu-Pro-Ala-NH2 (source_name) BDBM50570682 (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:BDBM50570682	medium ; target=E3 ubiquitin-protein ligase CBL-B

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50570682	Open	-	10.1016/j.bmc.2021.116130 PMID: 33848699
PubChem	CID164609346	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060871/BDB060871.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060871/BDB060871.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060871/BDB060871.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060871/BDB060871.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060871/BDB060871.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase CBL-B Q13191 E3 ligase component	BindingDB:BDBM50570682	IC50	10620 nM	Low	DOI: 10.1016/j.bmc.2021.116130 PMID: 33848699	1
E3 ubiquitin-protein ligase CBL-B Q13191 E3 ligase component	BindingDB:BDBM50570682	Kd	24400 nM	Low	DOI: 10.1016/j.bmc.2021.116130 PMID: 33848699	1