E3Docker 2.0

< Back to small molecule database

H-Phe-Met-Asp-Tyr-Trp-Glu-Gly-Leu-NH2

E3L055918

Internal ID: BDB055918

Activity data available Local docking-ready structure

Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB055918/BDB055918.sdf

Basic Properties

Compound ID

E3L055918

Internal ID

BDB055918

Molecular formula

C51H66N10O13S

Molecular weight

1059.213000

Exact mass

1058.453153

XLogP

-0.1223

TPSA

383.4300

HBA / HBD

13 / 13

Rotatable bonds

Heavy atoms / rings

75 / 4

Activity summary

IC50 unknown 8900.00000000 nM
1 activity record(s) imported

InChIKey

QWTNEVFPUSLSCU-FTZOFIEWSA-N

SMILES

CSCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(N)=O

Aliases

BDBM50433563 (preferred) H-Phe-Met-Asp-Tyr-Trp-Glu-Gly-Leu-NH2 (source_name) BDBM50433563 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q00987	MDM2 E3 ubiquitin-protein ligase Mdm2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50433563	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50433563	Open	-	10.1016/j.bmcl.2013.03.034 PMID: 23541651
PubChem	CID73356477	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CSCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(N)=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055918/BDB055918.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055918/BDB055918.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055918/BDB055918.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055918/BDB055918.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055918/BDB055918.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50433563	IC50	8900 nM	Low	DOI: 10.1016/j.bmcl.2013.03.034 PMID: 23541651	1