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Ac-Val-Pro-Gly-Gln-Phe-Asp-Asp-Ala-Asp-NH2

E3L062995

Internal ID: BDB062995

Activity data available Local docking-ready structure

Dock with Q9BQA1

Structure

/e3_file/ligand_db/generated/BDB062995/BDB062995.sdf

Basic Properties

Compound ID

E3L062995

Internal ID

BDB062995

Molecular formula

C43H61N11O17

Molecular weight

1004.021000

Exact mass

1003.424689

XLogP

-5.3994

TPSA

451.1900

HBA / HBD

14 / 13

Rotatable bonds

Heavy atoms / rings

71 / 2

Activity summary

Ki unknown 862.00000000 nM
3 activity record(s) imported

InChIKey

AXESGCAZRMAOJU-JETRBJTASA-N

SMILES

CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C

Aliases

BDBM50607732 (preferred) Ac-Val-Pro-Gly-Gln-Phe-Asp-Asp-Ala-Asp-NH2 (source_name) BDBM50607732 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q9BQA1	WDR77;MEP50;WD45;HKMT1069;Nbla10071 Methylosome protein WDR77	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50607732	medium ; target=Protein arginine N-methyltransferase 5

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50607732	Open	-	10.7270/Q2VD73K1 PMID: 36378254
PubChem	CID168298386	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062995/BDB062995.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062995/BDB062995.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062995/BDB062995.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB062995/BDB062995.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB062995/BDB062995.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM50607732	IC50	5300 nM	Low	DOI: 10.7270/Q2VD73K1 PMID: 36378254	1
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM50607732	IC50	2490 nM	Low	DOI: 10.7270/Q2VD73K1 PMID: 36378254	1
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM50607732	Ki	862 nM	Moderate	DOI: 10.7270/Q2VD73K1 PMID: 36378254	1