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H-Leu-Thr-Phe-Glu-His-Tyr-Trp-Ala-Gln-Glu-Thr-Ser-OH

E3L055190

Internal ID: BDB055190

Activity data available Local docking-ready structure

Dock with O15151 Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB055190/BDB055190.sdf

Basic Properties

Compound ID

E3L055190

Internal ID

BDB055190

Molecular formula

C70H94N16O22

Molecular weight

1511.612000

Exact mass

1510.672859

XLogP

-4.5731

TPSA

626.5000

HBA / HBD

21 / 22

Rotatable bonds

Heavy atoms / rings

108 / 5

Activity summary

IC50 unknown 44.00000000 nM
2 activity record(s) imported

InChIKey

YQZCVINPOZDEDZ-YXDRAXQRSA-N

SMILES

CC(C)C[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O)[C@@H](C)O

Aliases

BDBM50403303 (preferred) H-Leu-Thr-Phe-Glu-His-Tyr-Trp-Ala-Gln-Glu-Thr-Ser-OH (source_name) BDBM50403303 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
O15151	MDM4;MDMX Protein Mdm4	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50403303	medium ; target=Protein Mdm4
Q00987	MDM2 E3 ubiquitin-protein ligase Mdm2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50403303	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50403303	Open	-	10.7270/Q2DV1Q2X PMID: 34286973
PubChem	CID171346047	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC(C)C[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O)[C@@H](C)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055190/BDB055190.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055190/BDB055190.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055190/BDB055190.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055190/BDB055190.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055190/BDB055190.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50403303	IC50	44 nM	High	DOI: 10.7270/Q2DV1Q2X PMID: 34286973	1
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM50403303	IC50	550 nM	Moderate	DOI: 10.7270/Q2DV1Q2X PMID: 34286973	1