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BDBM50467203

E3L057347

Internal ID: BDB057347

Activity data available Local docking-ready structure

Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB057347/BDB057347.sdf

Basic Properties

Compound ID

E3L057347

Internal ID

BDB057347

Molecular formula

C56H74ClN10O14PS

Molecular weight

1209.758000

Exact mass

1208.453282

XLogP

2.1485

TPSA

386.5100

HBA / HBD

12 / 13

Rotatable bonds

Heavy atoms / rings

83 / 5

Activity summary

IC50 unknown 5.00000000 nM
1 activity record(s) imported

InChIKey

FBKFDSUZBVDZIX-FFGDOFBPSA-N

SMILES

CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)NC1(C(=O)N[C@@H](CC(C)C)C(N)=O)CC1

Aliases

BDBM50467203 (preferred) Ac-Phe-Met-Aib-Phe(4-CH2PO3H2)-Trp(6-Cl)-Glu-Ac3c-Leu-NH2 (source_name) BDBM50467203 (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:BDBM50467203	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50467203	Open	-	10.1016/j.ejmech.2018.08.099 PMID: 30199707
PubChem	CID9812342	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)NC1(C(=O)N[C@@H](CC(C)C)C(N)=O)CC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057347/BDB057347.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057347/BDB057347.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057347/BDB057347.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057347/BDB057347.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057347/BDB057347.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50467203	IC50	5 nM	Very high	DOI: 10.1016/j.ejmech.2018.08.099 PMID: 30199707	1