E3Docker 2.0

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BDBM50433561

E3L055916

Internal ID: BDB055916

Activity data available Local docking-ready structure

Dock with O15151 Dock with Q00987

Structure

/e3_file/ligand_db/generated/BDB055916/BDB055916.sdf

Basic Properties

Compound ID

E3L055916

Internal ID

BDB055916

Molecular formula

C29H34Cl2FN3O3

Molecular weight

562.513000

Exact mass

561.196126

XLogP

5.3025

TPSA

90.4600

HBA / HBD

4 / 4

Rotatable bonds

Heavy atoms / rings

38 / 5

Activity summary

Ki unknown 0.88000000 nM
13 activity record(s) imported

InChIKey

IDKAKZRYYDCJDU-HBMMIIHUSA-N

SMILES

CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2CC[C@H](O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12

Aliases

BDBM50433561 (preferred) BDBM50433561 (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:BDBM50433561	medium ; target=Protein Mdm4
Q00987	MDM2 E3 ubiquitin-protein ligase Mdm2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50433561	medium ; target=E3 ubiquitin-protein ligase Mdm2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50433561	Open	-	10.1021/acs.jmedchem.3c01815; 10.1021/jm501092z; 10.1016/j.ejmech.2016.12.021; 10.1016/j.bmcl.2013.03.034; 10.1016/j.ejmech.2018.08.099; 10.1016/j.ejmech.2018.09.044; 10.1016/j.ejmech.2019.05.046; 10.1021/acs.jmedchem.0c00829; 10.1021/acs.jmedchem.1c01524; 10.7270/Q2571HKS; 10.7270/Q2RV0TBG; 10.1021/jm401753e PMID: 38062557; 25396320; 28027532; 23541651; 30199707; 30253242; 31128449; 32805118; 34714078; 38194777; 38581730; 24456472

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2CC[C@H](O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055916/BDB055916.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055916/BDB055916.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055916/BDB055916.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055916/BDB055916.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055916/BDB055916.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50433561	Kd	2.7 nM	Very high	DOI: 10.1021/jm401753e PMID: 24456472	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50433561	Ki	0.88 nM	Very high	DOI: 10.7270/Q2RV0TBG PMID: 38581730	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50433561	Ki	0.88 nM	Very high	DOI: 10.1016/j.ejmech.2018.08.099 PMID: 30199707	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50433561	Ki	10 nM	Very high	DOI: 10.1016/j.bmcl.2013.03.034 PMID: 23541651	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50433561	Ki	1.3 nM	Very high	DOI: 10.1021/acs.jmedchem.3c01815 PMID: 38062557	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50433561	Ki	0.88 nM	Very high	DOI: 10.1021/acs.jmedchem.1c01524 PMID: 34714078	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50433561	Ki	0.88 nM	Very high	DOI: 10.7270/Q2571HKS PMID: 38194777	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50433561	Ki	0.88 nM	Very high	DOI: 10.1016/j.ejmech.2016.12.021 PMID: 28027532	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50433561	Ki	0.88 nM	Very high	DOI: 10.1021/acs.jmedchem.0c00829 PMID: 32805118	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50433561	Ki	0.88 nM	Very high	DOI: 10.1016/j.ejmech.2019.05.046 PMID: 31128449	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50433561	Ki	0.88 nM	Very high	DOI: 10.1016/j.ejmech.2018.09.044 PMID: 30253242	1
E3 ubiquitin-protein ligase Mdm2 Q00987 E3 ligase component	BindingDB:BDBM50433561	Ki	0.88 nM	Very high	DOI: 10.1021/jm501092z PMID: 25396320	1
Protein Mdm4 O15151 E3 ligase component	BindingDB:BDBM50433561	Ki	36775 nM	Low	DOI: 10.1021/acs.jmedchem.3c01815 PMID: 38062557	1