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H-Leu-Thr-Phe-Glu-His-Tyr-Trp-Ala-Gln-Leu-Thr-Ser-NH2

E3L049468

Internal ID: BDB049468

Activity data available Local docking-ready structure

Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB049468/BDB049468.sdf

Basic Properties

Compound ID

E3L049468

Internal ID

BDB049468

Molecular formula

C71H99N17O19

Molecular weight

1494.673000

Exact mass

1493.730314

XLogP

-3.9911

TPSA

594.9900

HBA / HBD

20 / 21

Rotatable bonds

Heavy atoms / rings

107 / 5

Activity summary

IC50 unknown 52.00000000 nM
1 activity record(s) imported

InChIKey

JZLDUGZOHRDLMR-MQEOCOHRSA-N

SMILES

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

Aliases

BDBM50240296 (preferred) H-Leu-Thr-Phe-Glu-His-Tyr-Trp-Ala-Gln-Leu-Thr-Ser-NH2 (source_name) BDBM50240296 (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:BDBM50240296	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50240296	Open	-	10.1016/j.bmcl.2017.03.082 PMID: 28400230
PubChem	CID137653137	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](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)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](N)CC(C)C)[C@@H](C)O)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/BDB049468/BDB049468.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049468/BDB049468.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049468/BDB049468.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049468/BDB049468.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049468/BDB049468.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50240296	IC50	52 nM	High	DOI: 10.1016/j.bmcl.2017.03.082 PMID: 28400230	1