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

Open filters

236 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: Q16611

12

PPI Family : BCL2-Like / BAX

Molecular weight: 800.00 g/mol

15

PPI Family : BCL2-Like / BAX

Molecular weight: 927.26 g/mol

17

PPI Family : BCL2-Like / BAX

Molecular weight: 588.13 g/mol

21

PPI Family : BCL2-Like / BAX

Molecular weight: 556.25 g/mol

27

PPI Family : BCL2-Like / BAX

Molecular weight: 464.22 g/mol

34

PPI Family : BCL2-Like / BAX

Molecular weight: 728.31 g/mol

36

PPI Family : BCL2-Like / BAX

Molecular weight: 927.26 g/mol

40

PPI Family : BCL2-Like / BAX

Molecular weight: 575.21 g/mol

56

PPI Family : BCL2-Like / BAX

Molecular weight: 808.17 g/mol

57

PPI Family : BCL2-Like / BAX

Molecular weight: 1015.35 g/mol

64

PPI Family : BCL2-Like / BAX

Molecular weight: 411.10 g/mol

78

PPI Family : BCL2-Like / BAX

Molecular weight: 995.25 g/mol

98

PPI Family : BCL2-Like / BAX

Molecular weight: 556.12 g/mol

106

PPI Family : BCL2-Like / BAX

Molecular weight: 663.23 g/mol

110

PPI Family : BCL2-Like / BAX

Molecular weight: 814.26 g/mol

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PPI Family

BCL2-Like / BAX

PPI

PPI #3229 on B2CL1 / BAK

PPI #3231 on B2CL1 / BID

PPI #3232 on B2CL2 / BAK

PPI #3228 on B2LA1 / BAK

PPI #3224 on BCL2 / B2L11

PPI #3220 on BCL2 / BAK

PPI #3222 on BCL2 / BID

PPI #3227 on MCL1 / BAK

PPI #3225 on MCL1 / BID

Disease

cancer (MONDO:0004992)

Molecular function

protein heterodimerization activity

metal ion binding

transcription factor binding

sequence-specific DNA binding

BH domain binding

protein phosphatase 2A binding

protein kinase binding

channel activity

BH3 domain binding

microtubule binding

heat shock protein binding

channel inhibitor activity

protein homodimerization activity

dynein complex binding

ion channel binding

protein channel activity

ubiquitin protein ligase binding

chaperone binding

identical protein binding

disordered domain specific binding

death receptor binding

protease binding

Organism

Homo sapiens

Bound complex

B2LA1 Q16548-Bcl-2

B2CL2 Q92843-Bcl-2

MCL1 Q07820-Bcl-2

BCL2 P10415-Bcl-2

B2CL1 Q07817-Bcl-2

Partner complex

B2L11 O43521-Bclx_interact

BAK Q16611-Bcl-2

BID P55957-BID

PFAM

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

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

PF06393 (BID-BH3 interacting domain (BID))

Biochemical tests

ELISA

Fluorescence Polarization

Surface Plasmon Resonance

Time-Resolved FRET

Cellular tests

Molecular Weight

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

Current selection range: 300.0 to 1100.0

AlogP

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

Current selection range: 1.0 to 11.0

H donors

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

Current selection range: 0.0 to 9.0

H acceptors

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

Current selection range: 4.0 to 16.0

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 20.0

Nb aromatic SSSR

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

Current selection range: 1.0 to 8.0

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 6.0

FSP3

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

Current selection range: 0.0 to 0.6

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 12.0

LE

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

Current selection range: 0.1 to 0.4

LLE

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

Current selection range: -5.0 to 7.0

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