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

Sort by

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: P01112

1901

Common name : Kobe0065

PPI Family : H-Ras / SOS1

Molecular weight: 449.02 g/mol

1902

Common name : Kobe2601

PPI Family : H-Ras / SOS1

Molecular weight: 351.04 g/mol

1903

Common name : Kobe2602

PPI Family : H-Ras / SOS1

Molecular weight: 419.03 g/mol

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PPI Family

H-Ras / SOS1

PPI

PPI #3283 on RASH / SOS1

Disease

Molecular function

Ras guanyl-nucleotide exchange factor activity

DNA binding

protein C-terminus binding

protein heterodimerization activity

GTP binding

GTPase activity

GTPase activator activity

GDP binding

protein-containing complex binding

guanyl-nucleotide exchange factor activity

Rho guanyl-nucleotide exchange factor activity

SH3 domain binding

Organism

Homo sapiens

Bound complex

RASH P01112-Ras

Partner complex

SOS1 Q07889-RasGEF

PFAM

PF00071 (Ras-Ras family)

PF00617 (RasGEF-RasGEF domain)

Biochemical tests

GDP-GTP exchange

radioactivity pulled down

Cellular tests

anchorage-dependent proliferation of H-rasG12V

anchorage-independent proliferation of H-rasG12V

Molecular Weight

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

Current selection range: 350.0 to 450.0

AlogP

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

Current selection range: 4.0 to 7.0

H donors

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

Current selection range: 3.0 to 4.0

H acceptors

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

Current selection range: 9.0 to 10.0

TPSA

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

Current selection range: 100.0 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: 5.0 to 7.0

Nb aromatic SSSR

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

Current selection range: 2.0 to 3.0

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 1.0

FSP3

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

Current selection range: 0.0 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 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: 3.0 to 7.0

LE

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

Current selection range: 0.1 to 0.30000000000000004

LLE

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

Current selection range: -2.0 to 1.0

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