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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2 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: P0DTD1

2406

Common name : GRL0617

PPI Family : PLpro-SARS-CoV2 / ISG15

Molecular weight: 304.16 g/mol

2408

PPI Family : PLpro-SARS-CoV2 / ISG15

Molecular weight: 346.17 g/mol

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PPI Family

PLpro-SARS-CoV2 / ISG15

PPI

PPI #3346 on R1AB / ISG15

PPI #3347 on R1AB / ISG15

Disease

COVID-19 (MONDO:0100096)

Molecular function

protein homodimerization activity

zinc ion binding

identical protein binding

integrin binding

ubiquitin protein ligase binding

ATP binding

protein dimerization activity

cysteine-type endopeptidase activity

RNA helicase activity

RNA-directed 5'-3' RNA polymerase activity

cysteine-type peptidase activity

endonuclease activity

protein tag

DNA helicase activity

helicase activity

thiol-dependent ubiquitin-specific protease activity

single-stranded RNA binding

methyltransferase activity

3'-5'-exoribonuclease activity

mRNA (nucleoside-2'-O-)-methyltransferase activity

exonuclease activity

ISG15-specific protease activity

Organism

Homo sapiens

Severe acute respiratory syndrome coronavirus 2

Bound complex

Partner complex

PFAM

PF00240 (ubiquitin-Ubiquitin family)

PF08715 (CoV_peptidase-Coronavirus papain-like peptidase)

Biochemical tests

flurogenic peptide in vitro protease

Cellular tests

cytopathic effect

Molecular Weight

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

Current selection range: 300.0 to 350.0

AlogP

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

Current selection range: 3.0 to 4.0

H donors

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

Current selection range: 2.0 to 4.0

H acceptors

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

Current selection range: 3.0 to 5.0

TPSA

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

Current selection range: 50.0 to 100.0

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 5.0

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 4.0

Nb chiral centers

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

Current selection range: 1.0 to 2.0

FSP3

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

Current selection range: 0.1 to 0.2

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: 4.0 to 6.0

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 2.0

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