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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63 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: O43521

1589

PPI Family : BCL2-Like / BAX

Molecular weight: 483.08 g/mol

1595

PPI Family : BCL2-Like / BAX

Molecular weight: 600.11 g/mol

1798

Common name : Venetoclax

PPI Family : BCL2-Like / BAX

Molecular weight: 867.32 g/mol

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PPI Family

BCL2-Like / BAX

PPI

PPI #3235 on B2CL1 / B2L11

PPI #3275 on B2CL1 / B2L11

PPI #3224 on BCL2 / B2L11

PPI #3226 on MCL1 / B2L11

PPI #3227 on MCL1 / BAK

PPI #3225 on MCL1 / BID

Disease

cancer (MONDO:0004992)

Molecular function

channel inhibitor activity

identical protein binding

protein homodimerization activity

dynein complex binding

protein kinase binding

channel activity

ion channel binding

protein channel activity

BH3 domain binding

microtubule binding

protein heterodimerization activity

metal ion binding

ubiquitin protein ligase binding

transcription factor binding

sequence-specific DNA binding

death receptor binding

protease binding

heat shock protein binding

BH domain binding

protein phosphatase 2A binding

chaperone binding

Organism

Homo sapiens

Bound complex

MCL1 Q07820-Bcl-2

B2CL1 Q07817-unknow

BCL2 P10415-Bcl-2

B2CL1 Q07817-Bcl-2

Partner complex

BAK Q16611-Bcl-2

BID P55957-BID

B2L11 O43521-Bclx_interact

B2L11 O43521-unknow

PFAM

PF08945 (Bclx_interact-Bcl-x interacting, BH3 domain)

PF06393 (BID-BH3 interacting domain (BID))

PF00452 (Bcl-2-Apoptosis regulator proteins, Bcl-2 family)

Biochemical tests

alphascreen

ELISA

Fluorescence Polarization

Surface Plasmon Resonance

Cellular tests

Molecular Weight

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

Current selection range: 250.0 to 1000.0

AlogP

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

Current selection range: 3.0 to 11.0

H donors

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

Current selection range: 1.0 to 7.0

H acceptors

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

Current selection range: 4.0 to 15.0

TPSA

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

Current selection range: 50.0 to 200.0

Nb rotatable bonds

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

Current selection range: 2.0 to 17.0

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 7.0

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: 0.0 to 0.5

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:

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: 5.0 to 11.0

LE

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

Current selection range: 0.1 to 0.5

LLE

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

Current selection range: -4.0 to 4.0

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