E3Docker 2.0

Boc-Cys(Npys)-Phe-Ile-Arg(Bes(2,4,6-triMe))-OMe

E3L056088

Internal ID: BDB056088

Activity data available Local docking-ready structure

Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB056088/BDB056088.sdf

Basic Properties

Compound ID

E3L056088

Internal ID

BDB056088

Molecular formula

C44H61N9O11S3

Molecular weight

988.225000

Exact mass

987.365267

XLogP

4.7479

TPSA

290.0100

HBA / HBD

15 / 7

Rotatable bonds

Heavy atoms / rings

67 / 3

Activity summary

IC50 unknown 22200.00000000 nM
1 activity record(s) imported

InChIKey

CZCUSKVSWXFPBT-NLQTYAGUSA-N

SMILES

CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSSc1ncccc1[N+](=O)[O-])NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=N)NS(=O)(=O)c1c(C)cc(C)cc1C)C(=O)OC

Aliases

BDBM50436445 (preferred) Boc-Cys(Npys)-Phe-Ile-Arg(Bes(2,4,6-triMe))-OMe (source_name) BDBM50436445 (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:BDBM50436445	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50436445	Open	-	10.1016/j.bmcl.2013.04.094 PMID: 23726030
PubChem	CID72714997	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSSc1ncccc1[N+](=O)[O-])NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=N)NS(=O)(=O)c1c(C)cc(C)cc1C)C(=O)OC	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056088/BDB056088.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056088/BDB056088.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056088/BDB056088.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056088/BDB056088.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056088/BDB056088.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50436445	IC50	22200 nM	Low	DOI: 10.1016/j.bmcl.2013.04.094 PMID: 23726030	1