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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3 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: Q9LMA8

1997

Common name : Coronatine

PPI Family : COI1 / JAZ1

Molecular weight: 319.18 g/mol

1998

Common name : (3R,7S)-JA-Ile

PPI Family : COI1 / JAZ1

Molecular weight: 323.21 g/mol

1999

Common name : (3R,7R)-JA-Ile

PPI Family : COI1 / JAZ1

Molecular weight: 323.21 g/mol

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PPI Family

COI1 / JAZ1

PPI

PPI #3298 on COI1,SKP1A,TI10A

Disease

Molecular function

cullin family protein binding

Organism

Arabidopsis thaliana

Bound complex

TI10A Q9LMA8-Jas_motif

COI1 O04197-F-box_5

SKP1A Q39255-unknow

Partner complex

PFAM

PF18511 (F-box_5-F-box)

PF09425 (Jas_motif-Jas motif)

Biochemical tests

Radioligand binding JAZ1

Radioligand binding JAZ6

Radioligand binding JAZ6 competitive Coronatine

Cellular tests

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: 2.0 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 3.0

H acceptors

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

Current selection range: 5.0 to 6.0

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: 5.0 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: 0.0 to 1.0

Nb chiral centers

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

Current selection range: 4.0 to 6.0

FSP3

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

Current selection range: 0.7000000000000001 to 0.8

Publications

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

Current selection range: 1.0 to 2.0

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 8.0

LE

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

Current selection range: 0.2 to 0.5

LLE

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

Current selection range: 1.0 to 5.0

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