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BDBM50554663

E3L060487

Internal ID: BDB060487

Activity data available Local docking-ready structure

Dock with O15151 Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB060487/BDB060487.sdf

Basic Properties

Compound ID

E3L060487

Internal ID

BDB060487

Molecular formula

C77H121N17O22S4

Molecular weight

1765.180000

Exact mass

1763.775493

XLogP

-1.9865

TPSA

585.9400

HBA / HBD

22 / 14

Rotatable bonds

Heavy atoms / rings

120 / 4

Activity summary

Kd unknown 344.00000000 nM
2 activity record(s) imported

InChIKey

FLVCZIVPKIGVCV-GTRVRUJHSA-N

SMILES

COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)CN(CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](C)C(N)=O)S(=O)(=O)CC(C)C)S(C)(=O)=O)C[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(C)=O)S(C)(=O)=O)cc1

Aliases

BDBM50554663 (preferred) BDBM50554663 (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:BDBM50554663	medium ; target=Protein Mdm4
Q00987	MDM2 E3 ubiquitin-protein ligase Mdm2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50554663	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50554663	Open	-	10.1021/acs.jmedchem.0c01638 PMID: 33140956

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)CN(CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](C)C(N)=O)S(=O)(=O)CC(C)C)S(C)(=O)=O)C[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(C[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(C)=O)S(C)(=O)=O)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060487/BDB060487.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060487/BDB060487.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060487/BDB060487.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060487/BDB060487.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060487/BDB060487.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50554663	Kd	344 nM	Moderate	DOI: 10.1021/acs.jmedchem.0c01638 PMID: 33140956	1
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM50554663	Kd	1680 nM	Low	DOI: 10.1021/acs.jmedchem.0c01638 PMID: 33140956	1