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

55 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: P68431

2275

PPI Family : Pygo PHD / H3

Molecular weight: 204.14 g/mol

2276

PPI Family : Pygo PHD / H3

Molecular weight: 150.03 g/mol

2277

PPI Family : Pygo PHD / H3

Molecular weight: 194.05 g/mol

2278

PPI Family : Pygo PHD / H3

Molecular weight: 208.03 g/mol

2304

PPI Family : BAZ2-like PHD / H3

Molecular weight: 134.06 g/mol

2305

PPI Family : BAZ2-like PHD / H3

Molecular weight: 211.08 g/mol

2306

PPI Family : BAZ2-like PHD / H3

Molecular weight: 229.00 g/mol

2307

PPI Family : BAZ2-like PHD / H3

Molecular weight: 309.19 g/mol

2308

PPI Family : BAZ2-like PHD / H3

Molecular weight: 196.07 g/mol

2309

PPI Family : BAZ2-like PHD / H3

Molecular weight: 263.07 g/mol

2310

PPI Family : BAZ2-like PHD / H3

Molecular weight: 150.08 g/mol

2311

PPI Family : None

Molecular weight: 164.03 g/mol

2312

PPI Family : BAZ2-like PHD / H3

Molecular weight: 165.09 g/mol

2313

PPI Family : BAZ2-like PHD / H3

Molecular weight: 166.07 g/mol

2314

PPI Family : BAZ2-like PHD / H3

Molecular weight: 157.03 g/mol

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PPI Family

BAZ2-like PHD / H3

MLLT1 / H3

Pygo PHD / H3

SETDB1 / H3

WD40 / H3

PPI

PPI #3333 on BAZ2A / H31

PPI #3329 on BCL9L,PYGO2 / H31

PPI #3312 on EED / EZH2,H31,JARD2,SUZ12

PPI #3313 on EED / EZH2,H31,JARD2,SUZ12

PPI #3314 on EED / EZH2,H31,JARD2,SUZ12

PPI #3326 on ENL / H31

PPI #3342 on SETB1 / H31

Disease

cancer (MONDO:0004992)

colorectal cancer (MONDO:0005575)

lymphoma (MONDO:0005062)

myeloid leukemia (MONDO:0004643)

prostate cancer (MONDO:0008315)

Molecular function

chromatin DNA binding

lysine-acetylated histone binding

identical protein binding

RNA polymerase II transcription corepressor binding

cadherin binding

ribonucleoprotein complex binding

RNA polymerase II core promoter proximal region sequence-specific DNA binding

primary miRNA binding

protein-lysine N-methyltransferase activity

promoter-specific chromatin binding

zinc ion binding

histone binding

DNA binding

histone demethylase activity

protein heterodimerization activity

RNA polymerase II transcription factor activity, sequence-specific DNA binding

metal ion binding

histone methyltransferase activity (H3-K9 specific)

RNA polymerase II regulatory region sequence-specific DNA binding

DNA-binding transcription repressor activity, RNA polymerase II-specific

transcription factor binding

beta-catenin binding

RNA polymerase II core promoter sequence-specific DNA binding

chromatin binding

nuclear receptor binding

histone methyltransferase activity

histone-lysine N-methyltransferase activity

histone methyltransferase activity (H3-K27 specific)

RNA binding

RNA polymerase I core promoter sequence-specific DNA binding

transcription corepressor activity

methylated histone binding

histone acetyltransferase regulator activity

transcription coactivator activity

Organism

Homo sapiens

Bound complex

EED O75530-WD40

BCL9L Q86UU0-BCL9

BAZ2A Q9UIF9-PHD

SETB1 Q15047-Tudor_4

ENL Q03111-YEATS

PYGO2 Q9BRQ0-PHD

Partner complex

SUZ12 Q15022-unknow

JARD2 Q92833-unknow

EZH2 Q15910-unknow

H31 P68431-Histone

H31 P68431-unknow

PFAM

PF00400 (WD40-WD domain, G-beta repeat)

PF00125 (Histone-Core histone H2A/H2B/H3/H4)

PF03366 (YEATS-YEATS family)

PF18358 (Tudor_4-Histone methyltransferase Tudor domain)

PF00628 (PHD-PHD-finger)

PF11502 (BCL9-B-cell lymphoma 9 protein)

Biochemical tests

AlphaLISA

AlphaLISA BAZ2A PHD

AlphaLISA BAZ2B PHD

alphascreen

HMT assay WT

HMT EZH2(Y646N)

Isothermal Titration Calorimetry (EED)

Isothermal Titration Calorimetry (PRC2)

Isothermal Titration Calorimetry MLLT1

Isothermal Titration Calorimetry MLLT3

NMR chemical-shift perturbation

NMR chemical-shift perturbation BAZ2A PHD

NMR chemical-shift perturbation BAZ2B PHD

PRC2 enzymatic assay (H3K27me0)

PRC2 enzymatic assay (mononucleosome)

PRC2 enzymatic assay EZH1/SUZ12/EED/AEBP2/RbAP48

PRC2 enzymatic assay EZH2/EED/SUZ12

PRC2 enzymatic assay EZH2/SUZ12/EED/AEBP2/RbAP48

Surface Plasmon Resonance

Time-Resolved FRET

Cellular tests

AlphaLISA G401

AlphaLISA OCILY19

NanoBRET MLLT3

Pfeiffer proliferation

Molecular Weight

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

Current selection range: 100.0 to 750.0

AlogP

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

Current selection range: -2.0 to 6.0

H donors

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

Current selection range: 0.0 to 6.0

H acceptors

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

Current selection range: 1.0 to 17.0

TPSA

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

Current selection range: 0.0 to 250.0

Nb rotatable bonds

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

Current selection range: 0.0 to 18.0

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 6.0

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 5.0

FSP3

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

Current selection range: 0.0 to 0.7000000000000001

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: 1.0 to 10.0

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: 0.0 to 8.0

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