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BDBM50605667

E3L062743

Internal ID: BDB062743

Activity data available Local docking-ready structure

Dock with P43358

Structure

/e3_file/ligand_db/generated/BDB062743/BDB062743.sdf

Basic Properties

Compound ID

E3L062743

Internal ID

BDB062743

Molecular formula

C87H121N23O22S2

Molecular weight

1905.198000

Exact mass

1903.849795

XLogP

-4.3251

TPSA

732.6300

HBA / HBD

26 / 28

Rotatable bonds

Heavy atoms / rings

134 / 7

Activity summary

IC50 < 1.00000000 nM
3 activity record(s) imported

InChIKey

DFCAXDPZUGKTHK-XMKKDGKYSA-N

SMILES

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

Aliases

BDBM50605667 (preferred) Ac(1)-Tyr-Cys-Arg-Leu-Tyr-Asp-Tyr-His-Leu-D-Pro-Arg-Thr-Tyr-Cys(1)-NH2 (source_name) BDBM50605667 (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:BDBM50605667	medium ; target=Melanoma-associated antigen 4

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50605667	Open	-	10.7270/Q2V128WF PMID: 35522528
PubChem	CID168280328	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](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)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)NC1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062743/BDB062743.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062743/BDB062743.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062743/BDB062743.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB062743/BDB062743.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB062743/BDB062743.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Melanoma-associated antigen 4 P43358 E3 ligase component	BindingDB:BDBM50605667	IC50	<1 nM	Very high	DOI: 10.7270/Q2V128WF PMID: 35522528	1
Melanoma-associated antigen 4 P43358 E3 ligase component	BindingDB:BDBM50605667	Kd	12 nM	High	DOI: 10.7270/Q2V128WF PMID: 35522528	1
Melanoma-associated antigen 4 P43358 E3 ligase component	BindingDB:BDBM50605667	Kd	6.5 nM	Very high	DOI: 10.7270/Q2V128WF PMID: 35522528	1