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H-Thr-Ser-Phe-Ala-Glu-Tyr-Trp-Asn-Leu-Leu-D-Phe-Pro-OH

E3L050220

Internal ID: BDB050220

Activity data available Local docking-ready structure

Dock with O15151 Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB050220/BDB050220.sdf

Basic Properties

Compound ID

E3L050220

Internal ID

BDB050220

Molecular formula

C74H98N14O19

Molecular weight

1487.677000

Exact mass

1486.713267

XLogP

-1.3796

TPSA

531.5000

HBA / HBD

18 / 18

Rotatable bonds

Heavy atoms / rings

107 / 6

Activity summary

Kd unknown 8.60000000 nM
2 activity record(s) imported

InChIKey

WQEJHLGNLCVSNT-LRYQAZMXSA-N

SMILES

CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O

Aliases

BDBM50261655 (preferred) H-Thr-Ser-Phe-Ala-Glu-Tyr-Trp-Asn-Leu-Leu-D-Phe-Pro-OH (source_name) BDBM50261655 (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:BDBM50261655	medium ; target=Protein Mdm4
Q00987	MDM2 E3 ubiquitin-protein ligase Mdm2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50261655	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50261655	Open	-	10.1016/j.bmcl.2017.09.014 PMID: 28916339
PubChem	CID137644501	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050220/BDB050220.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050220/BDB050220.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050220/BDB050220.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050220/BDB050220.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050220/BDB050220.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50261655	Kd	8.6 nM	Very high	DOI: 10.1016/j.bmcl.2017.09.014 PMID: 28916339	1
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM50261655	Kd	21 nM	High	DOI: 10.1016/j.bmcl.2017.09.014 PMID: 28916339	1