E3Docker 2.0

H-Phe-Ser-Asp-Leu-Trp-Lys-Leu-OH

E3L059976

Internal ID: BDB059976

Activity data available Local docking-ready structure

Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB059976/BDB059976.sdf

Basic Properties

Compound ID

E3L059976

Internal ID

BDB059976

Molecular formula

C45H65N9O11

Molecular weight

908.067000

Exact mass

907.480354

XLogP

-0.0380

TPSA

337.2600

HBA / HBD

11 / 12

Rotatable bonds

Heavy atoms / rings

65 / 3

Activity summary

Kd unknown 150000.00000000 nM
1 activity record(s) imported

InChIKey

DJZLSIQJKDICEC-YZZAGUQTSA-N

SMILES

CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O

Aliases

BDBM50540844 (preferred) H-Phe-Ser-Asp-Leu-Trp-Lys-Leu-OH (source_name) BDBM50540844 (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:BDBM50540844	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50540844	Open	-	10.1021/acsmedchemlett.9b00620 PMID: 32435424
PubChem	CID156021958	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059976/BDB059976.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059976/BDB059976.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059976/BDB059976.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB059976/BDB059976.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB059976/BDB059976.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50540844	Kd	150000 nM	Low	DOI: 10.1021/acsmedchemlett.9b00620 PMID: 32435424	1