E3Docker 2.0

< Back to small molecule database

BDBM50339175

E3L053042

Internal ID: BDB053042

Activity data available Local docking-ready structure

Dock with O15151 Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB053042/BDB053042.sdf

Basic Properties

Compound ID

E3L053042

Internal ID

BDB053042

Molecular formula

C72H106N18O20

Molecular weight

1543.746000

Exact mass

1542.783078

XLogP

-4.4556

TPSA

606.9400

HBA / HBD

20 / 21

Rotatable bonds

Heavy atoms / rings

110 / 4

Activity summary

IC50 unknown 1600.00000000 nM
2 activity record(s) imported

InChIKey

XZWISHROARMELS-QVNMLGMESA-N

SMILES

CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)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](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O

Aliases

BDBM50339175 (preferred) Ac-Leu-Thr-Phe-Glu-His-Lys(Ac)-Trp-Ala-Gln-Leu-Thr-Ser-NH2 (source_name) BDBM50339175 (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:BDBM50339175	medium ; target=Protein Mdm4
Q00987	MDM2 E3 ubiquitin-protein ligase Mdm2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50339175	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50339175	Open	-	10.1016/j.bmcl.2011.01.004 PMID: 21277201
PubChem	CID53322773	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)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](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053042/BDB053042.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053042/BDB053042.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053042/BDB053042.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053042/BDB053042.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053042/BDB053042.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50339175	IC50	1600 nM	Low	DOI: 10.1016/j.bmcl.2011.01.004 PMID: 21277201	1
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM50339175	IC50	8300 nM	Low	DOI: 10.1016/j.bmcl.2011.01.004 PMID: 21277201	1