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BDBM50605668

E3L062744

Internal ID: BDB062744

Activity data available Local docking-ready structure

Dock with P43358

Structure

/e3_file/ligand_db/generated/BDB062744/BDB062744.sdf

Basic Properties

Compound ID

E3L062744

Internal ID

BDB062744

Molecular formula

C76H113N21O19S

Molecular weight

1656.935000

Exact mass

1655.824231

XLogP

-6.2928

TPSA

660.4100

HBA / HBD

22 / 24

Rotatable bonds

Heavy atoms / rings

117 / 5

Activity summary

IC50 unknown 1.30000000 nM
3 activity record(s) imported

InChIKey

WQPPCADSQXXOLW-FVPVMZIUSA-N

SMILES

CC(C)C[C@@H]1NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O

Aliases

BDBM50605668 (preferred) Ac(1)-Tyr-Val-aThr-Leu-Arg-Thr-Phe-Asn-Arg-Phe-D-Pro-Thr-Cys(1)-NH2 (source_name) BDBM50605668 (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:BDBM50605668	medium ; target=Melanoma-associated antigen 4

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50605668	Open	-	10.7270/Q2V128WF PMID: 35522528
PubChem	CID168286840	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC(C)C[C@@H]1NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062744/BDB062744.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062744/BDB062744.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062744/BDB062744.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB062744/BDB062744.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB062744/BDB062744.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Melanoma-associated antigen 4 P43358 E3 ligase component	BindingDB:BDBM50605668	IC50	1.3 nM	Very high	DOI: 10.7270/Q2V128WF PMID: 35522528	1
Melanoma-associated antigen 4 P43358 E3 ligase component	BindingDB:BDBM50605668	Kd	47 nM	High	DOI: 10.7270/Q2V128WF PMID: 35522528	1
Melanoma-associated antigen 4 P43358 E3 ligase component	BindingDB:BDBM50605668	Kd	56 nM	High	DOI: 10.7270/Q2V128WF PMID: 35522528	1