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BDBM50261656

E3L050221

Internal ID: BDB050221

Activity data available Local docking-ready structure

Dock with O15151 Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB050221/BDB050221.sdf

Basic Properties

Compound ID

E3L050221

Internal ID

BDB050221

Molecular formula

C68H94N14O20

Molecular weight

1427.578000

Exact mass

1426.676881

XLogP

-3.6300

TPSA

551.7300

HBA / HBD

19 / 19

Rotatable bonds

Heavy atoms / rings

102 / 5

Activity summary

Kd unknown 3.20000000 nM
4 activity record(s) imported

InChIKey

IAOFKRFVYOFYTI-KEQPWATNSA-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](CO)C(=O)N1CCC[C@H]1C(=O)O

Aliases

BDBM50261656 (preferred) BDBM50261656 (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:BDBM50261656	medium ; target=Protein Mdm4
Q00987	MDM2 E3 ubiquitin-protein ligase Mdm2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50261656	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50261656	Open	-	10.7270/Q2DV1Q2X; 10.1016/j.bmcl.2017.09.014 PMID: 34286973; 28916339

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](CO)C(=O)N1CCC[C@H]1C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050221/BDB050221.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050221/BDB050221.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050221/BDB050221.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050221/BDB050221.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050221/BDB050221.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50261656	IC50	20 nM	High	DOI: 10.7270/Q2DV1Q2X PMID: 34286973	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50261656	Kd	3.2 nM	Very high	DOI: 10.1016/j.bmcl.2017.09.014 PMID: 28916339	1
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM50261656	IC50	40 nM	High	DOI: 10.7270/Q2DV1Q2X PMID: 34286973	1
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM50261656	Kd	8.5 nM	Very high	DOI: 10.1016/j.bmcl.2017.09.014 PMID: 28916339	1