iPPI-DB

Inhibitors of Protein-Protein Interaction Database

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Compound

Physico-Chemical Properties

H donors H acceptors TPSA Nb rotatable bonds Molecular weight AlogP Nb aromatic SSSR Nb chiral centers Fsp3

Chemical similarity

Chemistry Rules

Lipinsky rule of 5 Veber Pfizer 3/75

Activity and Efficiencies

Best Activity LE LLE

Molecular Mechanism of Action

PDB ligand available

Inhibition role Stabilisation role

External Links

in PubChem in ChEMBL in ChemSpider in PDB Ligand in Drugbank

Target

PPI target filters

PFAM Bound complex Partner complex PPI Family Organism Disease Molecular function PPI

Test

Affinity assays

Biochemical tests Cellular tests

Cellular tests performed Inhibition tests performed Stabilisation tests performed Binding tests performed Pharmacokinetic tests performed Cytotoxicity tests performed In silico studies performed

Publications

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4 compounds found

Compounds per page

15 30 90

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ID (ascending) ID (descending) Molecular weight (ascending) Molecular weight (descending) ALogP (Partition coefficient octanol-1/water) (ascending) ALogP (Partition coefficient octanol-1/water) (descending) Number of aromatic Smallest Set of System Rings (SSSR) (ascending) Number of aromatic Smallest Set of System Rings (SSSR) (descending) Number of chiral centers (ascending) Number of chiral centers (descending) Number of publications (ascending) Number of publications (descending) Ligand Efficiency (ascending) Ligand Efficiency (descending) Lipophilic Efficiency (ascending) Lipophilic Efficiency (descending) Best Activity (ascending) Best Activity (descending) Number of tests available (ascending) Number of tests available (descending) PPI families (ascending) PPI families (descending)

filters used: O15151

1278

PPI Family : MDM2-Like / P53

Molecular weight: 628.25 g/mol

1650

Common name : Nutlin-3

PPI Family : MDM2-like dimer

Molecular weight: 580.16 g/mol

2018

Common name : RO-2443

PPI Family : MDM2-like dimer

Molecular weight: 401.07 g/mol

2019

Common name : RO-5963

PPI Family : MDM2-like dimer

Molecular weight: 518.12 g/mol

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PPI Family

MDM2-Like / P53

MDM2-like dimer

PPI

PPI #3219 on MDM2 / P53

PPI #3303 on MDM4

PPI #3241 on MDM4 / P53

Disease

cancer (MONDO:0004992)

Molecular function

ubiquitin protein ligase binding

protein domain specific binding

damaged DNA binding

transcription regulatory region DNA binding

zinc ion binding

protein phosphatase 2A binding

ATP binding

RNA polymerase II transcription factor binding

RNA polymerase II regulatory region sequence-specific DNA binding

protein N-terminus binding

SUMO transferase activity

transcription factor binding

NEDD8 ligase activity

mRNA 3'-UTR binding

protease binding

identical protein binding

scaffold protein binding

enzyme binding

5S rRNA binding

transcription factor activity, core RNA polymerase binding

peroxisome proliferator activated receptor binding

transcription factor activity, sequence-specific DNA binding

chaperone binding

core promoter sequence-specific DNA binding

RNA polymerase II transcription factor activity, sequence-specific DNA binding

ubiquitin-protein transferase activity

receptor tyrosine kinase binding

histone acetyltransferase binding

transcriptional activator activity, RNA polymerase II transcription regulatory region sequence-specific binding

disordered domain specific binding

p53 binding

protein kinase binding

protein heterodimerization activity

ribonucleoprotein complex binding

ligase activity

protein self-association

chromatin binding

copper ion binding

protein phosphatase binding

histone deacetylase binding

DNA binding

ubiquitin protein ligase activity

Organism

Homo sapiens

Bound complex

MDM4 O15151-unknow

MDM2 Q00987-SWIB

MDM4 O15151-SWIB

Partner complex

P53 P04637-P53_TAD

PFAM

PF02201 (SWIB-SWIB/MDM2 domain)

PF08563 (P53_TAD-P53 transactivation motif)

Biochemical tests

Fluorescence Polarization

Isothermal Titration Calorimetry

Surface Plasmon Resonance

Time-Resolved FRET

Trp fluorescence quenching MDM2

Trp fluorescence quenching MDMX

Cellular tests

MTT-assay

Molecular Weight

Select a cutoff value for the molecular weight of the compounds to be selected

Current selection range: 400.0 to 650.0

AlogP

Select a cutoff value for the AlogP of the compounds to be selected

Current selection range: 1.0 to 6.0

H donors

Select a cutoff value for the number of H donors in the compounds to be selected

Current selection range: 1.0 to 6.0

H acceptors

Select a cutoff value for the number of H acceptors in the compounds to be selected

Current selection range: 5.0 to 10.0

TPSA

Select a cutoff value for the TPSA of the compounds to be selected

Current selection range: 50.0 to 150.0

Nb rotatable bonds

Select a cutoff value for the number of rotatable bounds in the compounds to be selected

Current selection range: 3.0 to 10.0

Nb aromatic SSSR

Select a cutoff value for the number of aromatic SSSR in the compounds to be selected

Current selection range: 3.0 to 6.0

Nb chiral centers

Select a cutoff value for the number of chiral centers in the compounds to be selected

Current selection range: 0.0 to 3.0

FSP3

Select a cutoff value for the FSP3 of the compounds to be selected

Current selection range: 0.1 to 0.4

Publications

Select a cutoff value for the number of publications mentioning the compounds to be selected

Current selection range: 1.0 to 3.0

Query structure

Paste the SMILES of your molecule here:

or

Sketch or upload (in .mol format and in 2D only) the query structure here:

Select the fingerprints to use:

FP2

FP4

ECFP4

Best Activiry

Select a cutoff value for the best activity of the compounds to be selected

Current selection range: 7.0 to 8.0

LE

Select a cutoff value for the LE of the compounds to be selected

Current selection range: 0.2 to 0.4

LLE

Select a cutoff value for the LLE of the compounds to be selected

Current selection range: 1.0 to 6.0

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