E3Docker 2.0

Ac-Arg-Tyr(PO3H2)-Thr-Pro-Glu-Pro-NH2

E3L060881

Internal ID: BDB060881

Activity data available Local docking-ready structure

Dock with Q13191

Structure

/e3_file/ligand_db/generated/BDB060881/BDB060881.sdf

Basic Properties

Compound ID

E3L060881

Internal ID

BDB060881

Molecular formula

C36H55N10O14P

Molecular weight

882.866000

Exact mass

882.363683

XLogP

-3.3641

TPSA

386.3000

HBA / HBD

12 / 12

Rotatable bonds

Heavy atoms / rings

61 / 3

Activity summary

Kd unknown 763.00000000 nM
1 activity record(s) imported

InChIKey

IBEMHLFJQQTJII-FLRWUIOGSA-N

SMILES

CC(=O)N[C@@H](CCCNC(=N)N)C(=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(N)=O)[C@@H](C)O

Aliases

BDBM50570692 (preferred) Ac-Arg-Tyr(PO3H2)-Thr-Pro-Glu-Pro-NH2 (source_name) BDBM50570692 (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:BDBM50570692	medium ; target=E3 ubiquitin-protein ligase CBL-B

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50570692	Open	-	10.1016/j.bmc.2021.116130 PMID: 33848699
PubChem	CID164624679	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(=O)N[C@@H](CCCNC(=N)N)C(=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(N)=O)[C@@H](C)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060881/BDB060881.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060881/BDB060881.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060881/BDB060881.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060881/BDB060881.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060881/BDB060881.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase CBL-B Q13191 E3 ligase component	BindingDB:BDBM50570692	Kd	763 nM	Moderate	DOI: 10.1016/j.bmc.2021.116130 PMID: 33848699	1