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Ac(1)-Tyr-Ile-Arg-Ala-Tyr-Asp-Tyr-His-Asn-Cys(1)-NH2

E3L062749

Internal ID: BDB062749

Activity data available Local docking-ready structure

Dock with P43358

Structure

/e3_file/ligand_db/generated/BDB062749/BDB062749.sdf

Basic Properties

Compound ID

E3L062749

Internal ID

BDB062749

Molecular formula

C61H81N17O17S

Molecular weight

1356.488000

Exact mass

1355.571705

XLogP

-4.4434

TPSA

565.7500

HBA / HBD

19 / 20

Rotatable bonds

Heavy atoms / rings

96 / 5

Activity summary

IC50 unknown 2212.00000000 nM
1 activity record(s) imported

InChIKey

AOKZGIWNLXXYAS-QXKHRJMCSA-N

SMILES

CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC1=O

Aliases

BDBM50605673 (preferred) Ac(1)-Tyr-Ile-Arg-Ala-Tyr-Asp-Tyr-His-Asn-Cys(1)-NH2 (source_name) BDBM50605673 (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:BDBM50605673	medium ; target=Melanoma-associated antigen 4

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50605673	Open	-	10.7270/Q2V128WF PMID: 35522528
PubChem	CID168281527	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062749/BDB062749.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062749/BDB062749.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062749/BDB062749.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB062749/BDB062749.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB062749/BDB062749.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Melanoma-associated antigen 4 P43358 E3 ligase component	BindingDB:BDBM50605673	IC50	2212 nM	Low	DOI: 10.7270/Q2V128WF PMID: 35522528	1