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Ac-Tyr-Ile-Arg-Leu-Tyr-Asp-Tyr-His-Asn-Cys-NH2

E3L062757

Internal ID: BDB062757

Activity data available Local docking-ready structure

Dock with P43358

Structure

/e3_file/ligand_db/generated/BDB062757/BDB062757.sdf

Basic Properties

Compound ID

E3L062757

Internal ID

BDB062757

Molecular formula

C64H89N17O17S

Molecular weight

1400.585000

Exact mass

1399.634305

XLogP

-3.2143

TPSA

565.7500

HBA / HBD

19 / 21

Rotatable bonds

Heavy atoms / rings

99 / 4

Activity summary

IC50 < 10000.00000000 nM
1 activity record(s) imported

InChIKey

YBLHPMLWJTWBCB-JOQAVDMPSA-N

SMILES

CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(N)=O

Aliases

BDBM50605681 (preferred) Ac-Tyr-Ile-Arg-Leu-Tyr-Asp-Tyr-His-Asn-Cys-NH2 (source_name) BDBM50605681 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P43358	MAGEA4;MAGE4 Melanoma-associated antigen 4	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50605681	medium ; target=Melanoma-associated antigen 4

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50605681	Open	-	10.7270/Q2V128WF PMID: 35522528
PubChem	CID168295248	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(N)=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062757/BDB062757.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062757/BDB062757.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062757/BDB062757.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB062757/BDB062757.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB062757/BDB062757.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Melanoma-associated antigen 4 P43358 E3 ligase component	BindingDB:BDBM50605681	IC50	<10000 nM	Uncertain	DOI: 10.7270/Q2V128WF PMID: 35522528	1