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BDBM50554658

E3L060482

Internal ID: BDB060482

Activity data available Local docking-ready structure

Dock with O15151 Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB060482/BDB060482.sdf

Basic Properties

Compound ID

E3L060482

Internal ID

BDB060482

Molecular formula

C71H113N15O23S4

Molecular weight

1673.035000

Exact mass

1671.701659

XLogP

-3.6965

TPSA

567.5200

HBA / HBD

23 / 14

Rotatable bonds

Heavy atoms / rings

113 / 3

Activity summary

Kd unknown 131.00000000 nM
2 activity record(s) imported

InChIKey

RVFUSLUWUGJPNB-MXWKALHWSA-N

SMILES

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

Aliases

BDBM50554658 (preferred) BDBM50554658 (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:BDBM50554658	medium ; target=Protein Mdm4
Q00987	MDM2 E3 ubiquitin-protein ligase Mdm2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50554658	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50554658	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](C)C(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)CN(CC(=O)N[C@@H](C)C(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)C[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)CN(C[C@H](Cc2ccccc2)NC(=O)C(NC(C)=O)[C@H](C)O)S(C)(=O)=O)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060482/BDB060482.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060482/BDB060482.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060482/BDB060482.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060482/BDB060482.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060482/BDB060482.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50554658	Kd	131 nM	Moderate	DOI: 10.1021/acs.jmedchem.0c01638 PMID: 33140956	1
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM50554658	Kd	265 nM	Moderate	DOI: 10.1021/acs.jmedchem.0c01638 PMID: 33140956	1