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

E3L062993

Internal ID: BDB062993

Activity data available Local docking-ready structure

Dock with Q9BQA1

Structure

/e3_file/ligand_db/generated/BDB062993/BDB062993.sdf

Basic Properties

Compound ID

E3L062993

Internal ID

BDB062993

Molecular formula

C57H87N17O21

Molecular weight

1346.421000

Exact mass

1345.626243

XLogP

-8.0334

TPSA

620.6200

HBA / HBD

19 / 20

Rotatable bonds

Heavy atoms / rings

95 / 2

Activity summary

Ki unknown 1800.00000000 nM
1 activity record(s) imported

InChIKey

QUFWKFRAPFXQON-ISEXULAQSA-N

SMILES

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

Aliases

BDBM50607730 (preferred) Ac-Ser-Arg-Val-Val-Pro-Gly-Gln-Phe-Asp-Asp-Ala-Asp-NH2 (source_name) BDBM50607730 (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:BDBM50607730	medium ; target=Protein arginine N-methyltransferase 5

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50607730	Open	-	10.7270/Q2VD73K1 PMID: 36378254
PubChem	CID168298743	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=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)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062993/BDB062993.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062993/BDB062993.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062993/BDB062993.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB062993/BDB062993.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB062993/BDB062993.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM50607730	Ki	1800 nM	Low	DOI: 10.7270/Q2VD73K1 PMID: 36378254	1