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

2426 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) Tanimoto similarity (ascending) Tanimoto similarity (descending)

filters used: Similar to :

2400

0.1605

PPI Family : 53BP1 / H4

Molecular weight: 276.22 g/mol

2401

0.1463

PPI Family : 53BP1 / H4

Molecular weight: 302.16 g/mol

2402

0.1395

Common name : NSC140873

PPI Family : RUNX1 / CBFb

Molecular weight: 277.06 g/mol

2403

0.0886

Common name : MLS000548294

PPI Family : RUNX1 / CBFb

Molecular weight: 208.08 g/mol

2404

0.1250

Common name : MLS001048862

PPI Family : RUNX1 / CBFb

Molecular weight: 203.09 g/mol

2405

0.1177

Common name : Ro5-3335

PPI Family : RUNX1 / CBFb

Molecular weight: 259.05 g/mol

2406

0.1512

Common name : GRL0617

PPI Family : PLpro-SARS-CoV2 / ISG15

Molecular weight: 304.16 g/mol

2407not validated

0.1512

PPI Family : None

Molecular weight: None g/mol

2408

0.1573

PPI Family : PLpro-SARS-CoV2 / ISG15

Molecular weight: 346.17 g/mol

2409

0.1310

PPI Family : Sortilin / Progranulin

Molecular weight: 331.07 g/mol

2410

0.1250

PPI Family : Sortilin / Progranulin

Molecular weight: 286.11 g/mol

2411

0.1398

PPI Family : Sortilin / Progranulin

Molecular weight: 356.17 g/mol

2412

0.1772

PPI Family : Sortilin / Progranulin

Molecular weight: 258.14 g/mol

2413

0.1429

PPI Family : Sortilin / Progranulin

Molecular weight: 342.16 g/mol

2414

0.1574

PPI Family : CYPA /

Molecular weight: 448.23 g/mol

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PPI Family

14-3-3 / ER

14-3-3 / PMA2

14-3-3 / TASK-like

53BP1 / H4

BAZ2-like PHD / H3

BCL2-Like / BAX

Beta-catenin / TCF-4

BRI1

Bromodomain / Histone

CaM / CaMBD2

CD4 / gp120

CD40L-trimer

CD80 / CD28

COI1 / JAZ1

CYPA /

E2 / E1

FAK / VEGFR3

H-Ras / SOS1

IL2 / IL2R

Influenza NP

Keap1 / Nrf2

LEDGF / IN

LFA / ICAM

MDM2-Like / P53

MDM2-like dimer

MENIN / MLL

MLLT1 / H3

Myc / Max

NRP / VEGF

PCNA trimer

PLpro-SARS-CoV2 / ISG15

Pygo PHD / H3

RTA / 60S ribosomal subunit

RUNX1 / CBFb

SETDB1 / H3

Sortilin / Progranulin

SPIN1 / H3

Survivin dimer

TNF trimer

TTR

UHRF1 / H3

UPAR / UPA

USP7 / Ubiquitin

VEGF / VEGFR

VHL / HIF1α

WD40 / H3

WDR5/MLL

XIAP / Smac

ZipA / ftsZ

PPI

PPI #3297 on 1433C,Q42932

PPI #3301 on 1433E,Q42932

PPI #3306 on 1433S,ESR1

PPI #3305 on 1433S,KCNK9

PPI #3275 on B2CL1 / B2L11

PPI #3235 on B2CL1 / B2L11

PPI #3230 on B2CL1 / BAD

PPI #3229 on B2CL1 / BAK

PPI #3231 on B2CL1 / BID

PPI #3236 on B2CL2 / BAD

PPI #3232 on B2CL2 / BAK

PPI #3228 on B2LA1 / BAK

PPI #3333 on BAZ2A / H31

PPI #3224 on BCL2 / B2L11

PPI #3221 on BCL2 / BAD

PPI #3220 on BCL2 / BAK

PPI #3223 on BCL2 / BAX

PPI #3222 on BCL2 / BID

PPI #3329 on BCL9L,PYGO2 / H31

PPI #3293 on BIRC5

PPI #3330 on BRD2 / H4

PPI #3328 on BRD2 / H4

PPI #3237 on BRD2 / H4

PPI #3238 on BRD3 / H4

PPI #3307 on BRD4 / H33

PPI #3279 on BRD4 / H4

PPI #3320 on BRD4 / H4

PPI #3323 on BRD4 / H4

PPI #3321 on BRD4 / H4

PPI #3239 on BRD4 / H4

PPI #3327 on BRD4 / H4

PPI #3280 on BRD4 / H4

PPI #3319 on BRD4 / H4

PPI #3272 on BRD9 / H4

PPI #3278 on BRD9 / H4

PPI #3317 on BRD9 / H4

PPI #3240 on BRDT / H4

PPI #3289 on BRI1,SERK1

PPI #3304 on CALM1,KCNN2

PPI #3281 on CBP / H4

PPI #3277 on CBP / H4

PPI #3284 on CD40L

PPI #3216 on CD80 / CD28

PPI #3298 on COI1,SKP1A,TI10A

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

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

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

PPI #3326 on ENL / H31

PPI #3213 on ENV / CD4

PPI #3244 on FAK1 / VGFR3

PPI #3286 on H4 / BRD4

PPI #3311 on IL2 / IL2RA

PPI #3210 on IL2 / IL2RA

PPI #3215 on ITAL / ICAM1

PPI #3214 on ITF2 / CTNB1

PPI #3285 on KEAP1 / NF2L2

PPI #3351 on KEAP1 / NF2L2

PPI #3315 on KMT2A / WDR5

PPI #3324 on KMT2A / WDR5

PPI #3325 on KMT2A / WDR5

PPI #3226 on MCL1 / B2L11

PPI #3227 on MCL1 / BAK

PPI #3225 on MCL1 / BID

PPI #3318 on MDM2 / P53

PPI #3331 on MDM2 / P53

PPI #3337 on MDM2 / P53

PPI #3273 on MDM2 / P53

PPI #3322 on MDM2 / P53

PPI #3219 on MDM2 / P53

PPI #3332 on MDM2 / P53

PPI #3338 on MDM2 / P53

PPI #3308 on MDM2 / P53

PPI #3316 on MDM2 / P53

PPI #3343 on MDM2 / P53

PPI #3335 on MDM2 / P53

PPI #3303 on MDM4

PPI #3241 on MDM4 / P53

PPI #3209 on MEN1

PPI #3212 on MYC / MAX

PPI #3242 on NRP1 / VEGFA

PPI #3300 on PCNA

PPI #3345 on PEBB / RUNX1

PPI #3349 on PPIA / CRK

PPI #3233 on PSIP1 / POL

PPI #3299 on Q1K9H2

PPI #3347 on R1AB / ISG15

PPI #3346 on R1AB / ISG15

PPI #3283 on RASH / SOS1

PPI #3352 on RICI / RLA2

PPI #3342 on SETB1 / H31

PPI #3348 on SORT / NEUT

PPI #3336 on SPIN1 / Q5TEC6

PPI #3334 on SPIN1 / Q5TEC6

PPI #3340 on SPIN1 / Q5TEC6

PPI #3339 on SPIN1 / Q5TEC6

PPI #3292 on TNFA

PPI #3344 on TP53B

PPI #3290 on TTHY

PPI #3294 on TTHY

PPI #3296 on TTHY

PPI #3291 on TTHY

PPI #3295 on TTHY

PPI #3288 on TTHY

PPI #3302 on TTHY

PPI #3287 on TTHY

PPI #3350 on UBP7 / UBB

PPI #3341 on UHRF1 / H32

PPI #3245 on UPAR / UROK

PPI #3234 on VE2 / VE1

PPI #3243 on VGFR1 / VEGFA

PPI #3282 on VHL / ELOB,ELOC,HIF1A

PPI #3218 on XIAP / DBLOH

PPI #3310 on XIAP / DBLOH

PPI #3309 on XIAP / DBLOH

PPI #3217 on ZIPA / FTSZ

Disease

acute lymphoblastic leukemia (disease) (MONDO:0004967)

Alzheimer disease, familial early-onset, with coexisting amyloid and prion pathology (MONDO:0011513)

amyloidosis (disease) (MONDO:0019065)

bacterial infectious disease (MONDO:0005113)

breast cancer (MONDO:0007254)

cancer (MONDO:0004992)

candidemia (MONDO:0044070)

chronic kidney disease (MONDO:0005300)

chronic obstructive pulmonary disease (MONDO:0005002)

colorectal cancer (MONDO:0005575)

COVID-19 (MONDO:0100096)

hepatocellular clear cell carcinoma (MONDO:0003243)

HIV infectious disease (MONDO:0005109)

human papilloma virus infection (MONDO:0005161)

Huntington disease (MONDO:0007739)

immune system disease (MONDO:0005046)

inflammatory disease (MONDO:0021166)

influenza (MONDO:0005812)

Leukemia (HP:0001909)

lupus nephritis (MONDO:0005556)

lymphoid leukemia (disease) (MONDO:0005402)

lymphoma (MONDO:0005062)

multiple sclerosis (MONDO:0005301)

myeloid leukemia (MONDO:0004643)

non-small cell lung carcinoma (disease) (MONDO:0005233)

ovarian cancer (MONDO:0008170)

parkinson disease 12 (MONDO:0010360)

parkinson disease 3, autosomal dominant (MONDO:0011220)

prostate cancer (MONDO:0008315)

rheumatoid arthritis (MONDO:0008383)

schizophrenia (disease) (MONDO:0005090)

toxin (CHEBI:27026)

Molecular function

vascular endothelial growth factor receptor binding

interleukin-16 binding

Y-form DNA binding

dinucleotide insertion or deletion binding

vascular endothelial growth factor receptor 2 binding

transcriptional activator activity, RNA polymerase II transcription regulatory region sequence-specific binding

R-SMAD binding

receptor activity

transcription factor activity, RNA polymerase II core promoter sequence-specific

DNA helicase activity

phosphatidylinositol 3-kinase binding

peptide-lysine-N-acetyltransferase activity

interleukin-2 receptor binding

RNA-directed DNA polymerase activity

RNA polymerase II transcription coactivator activity

actin binding

protein tyrosine kinase activity

neuropilin binding

cysteine-type endopeptidase activator activity involved in apoptotic process

ubiquitin modification-dependent histone binding

placental growth factor-activated receptor activity

nuclear hormone receptor binding

signaling receptor complex adaptor activity

vascular endothelial growth factor binding

neuropeptide receptor binding

protein phosphatase binding

histone demethylase activity

protein N-terminus binding

titin binding

RNA-DNA hybrid ribonuclease activity

signal transducer activity

protein heterodimerization activity

Ran GTPase binding

E-box binding

RNA polymerase II distal enhancer sequence-specific DNA binding

extracellular matrix binding

JUN kinase binding

metal ion binding

RNA-directed 5'-3' RNA polymerase activity

transcription factor binding

sequence-specific DNA binding

peroxisome proliferator activated receptor binding

beta-catenin binding

adenylate cyclase binding

histone methyltransferase activity

hemi-methylated DNA-binding

MHC class II protein binding

protein kinase C inhibitor activity

receptor agonist activity

structural constituent of ribosome

BH domain binding

virus receptor activity

methyltransferase activity

growth factor activity

TBP-class protein binding

cysteine-type endopeptidase inhibitor activity involved in apoptotic process

protein phosphatase 2A binding

GTP-dependent protein kinase activity

steroid binding

ubiquitin ligase-substrate adaptor activity

transcription corepressor activity

non-membrane spanning protein tyrosine kinase activity

transmembrane receptor protein tyrosine kinase activity

nuclear receptor activity

potassium channel activity

phosphoprotein binding

chromatin DNA binding

lysine-acetylated histone binding

GTP binding

Ras guanyl-nucleotide exchange factor activity

toxin activity

enzyme binding

lipid binding

cytokine activity

cadherin binding

transcriptional activator activity, RNA polymerase II core promoter proximal region sequence-specific binding

N-terminal myristoylation domain binding

14-3-3 protein binding

androgen receptor binding

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

primary miRNA binding

ATPase binding

ATP-dependent DNA helicase activity

chemoattractant activity

virion binding

protein kinase binding

channel activity

repressing transcription factor binding

bHLH transcription factor binding

kinase binding

scaffold protein binding

receptor binding

extracellular matrix structural constituent

protein C-terminus binding

CD40 receptor binding

insulin-like growth factor receptor binding

calcium ion binding

nucleosomal DNA binding

phospholipid binding

histone acetyltransferase activity

nucleotide binding

purine-specific mismatch base pair DNA N-glycosylase activity

protein tag

estrogen receptor activity

BH3 domain binding

microtubule binding

3'-5'-exoribonuclease activity

exonuclease activity

activating transcription factor binding

MutLalpha complex binding

estrogen response element binding

ephrin receptor binding

signaling adaptor activity

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

tumor necrosis factor receptor binding

cysteine-type peptidase activity

receptor serine/threonine kinase binding

fibronectin binding

GTPase activator activity

ubiquitinyl hydrolase activity

p53 binding

RNA polymerase II core promoter sequence-specific DNA binding

Hsp90 protein binding

aspartic-type endopeptidase activity

transcription cofactor activity

carbohydrate binding

transcription factor activity, TFIIB-class binding

single-stranded RNA binding

histone methyltransferase activity (H3-K27 specific)

exoribonuclease H activity

DNA-directed DNA polymerase activity

calcium-dependent protein binding

protein phosphatase 2B binding

rRNA N-glycosylase activity

heat shock protein binding

nerve growth factor binding

nerve growth factor receptor activity

protein domain specific binding

transcription regulatory region DNA binding

protein-containing complex binding

semaphorin receptor activity

heparan sulfate binding

cobalt ion binding

growth factor binding

methylated histone binding

Hsp70 protein binding

estrogen receptor binding

guanyl-nucleotide exchange factor activity

nitric-oxide synthase binding

channel inhibitor activity

phosphatidylinositol-4,5-bisphosphate 3-kinase activity

RNA polymerase II transcription corepressor binding

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

transcription cofactor binding

glycoprotein binding

four-way junction DNA binding

protein homodimerization activity

RNA polymerase II transcription factor binding

cytoskeletal protein binding

SUMO transferase activity

transcription coactivator binding

mRNA (nucleoside-2'-O-)-methyltransferase activity

RNA helicase activity

SH3 domain binding

cullin family protein binding

dynein complex binding

protein-lysine N-methyltransferase activity

copper ion binding

peptidyl-prolyl cis-trans isomerase activity

structural molecule activity

SH2 domain binding

SH3/SH2 adaptor activity

transmembrane receptor protein serine/threonine kinase activity

serine-type endopeptidase activity

nucleosomal histone binding

Rho guanyl-nucleotide exchange factor activity

MRF binding

DNA binding

ion channel binding

tubulin binding

voltage-gated potassium channel activity

retromer complex binding

drug binding

calmodulin binding

protein phosphatase activator activity

protein channel activity

kappa-type opioid receptor binding

transmembrane signaling receptor activity

histone acetyltransferase binding

ion channel activity

small conductance calcium-activated potassium channel activity

ISG15-specific protease activity

neuropeptide hormone activity

cyclosporin A binding

protein phosphorylated amino acid binding

VEGF-C-activated receptor activity

cysteine-type endopeptidase activity

alpha-actinin binding

calcium-activated potassium channel activity

protein kinase activity

histone methyltransferase activity (H3-K4 specific)

thyroid hormone binding

ubiquitin protein ligase binding

ubiquitin-protein transferase activity

receptor tyrosine kinase binding

protein binding, bridging

cell adhesion molecule binding

chromatin binding

interleukin-16 receptor activity

nuclear receptor binding

adenylate cyclase activator activity

nitric-oxide synthase regulator activity

I-SMAD binding

protein serine/threonine kinase activity

GTPase activity

alpha-catenin binding

RNA binding

TFIIB-class transcription factor binding

histone deacetylase binding

interleukin-2 binding

ubiquitin protein ligase activity

DNA polymerase binding

VEGF-A-activated receptor activity

Lys48-specific deubiquitinase activity

supercoiled DNA binding

chaperone binding

glycosphingolipid binding

calcium channel inhibitor activity

mRNA 3'-UTR binding

identical protein binding

acetyltransferase activity

5S rRNA binding

integrin binding

AT DNA binding

core promoter sequence-specific DNA binding

transferase activity

ribonucleoprotein complex binding

cis-regulatory region sequence-specific DNA binding

coreceptor activity

damaged DNA binding

obsolete cofactor binding

unfolded protein binding

RNA polymerase II core binding

platelet-derived growth factor receptor binding

heparin binding

calcium channel regulator activity

promoter-specific chromatin binding

AMP binding

RNA polymerase II activating transcription factor binding

zinc ion binding

histone binding

transcription factor activity, core RNA polymerase binding

transcription factor activity, sequence-specific DNA binding

unmethylated CpG binding

SMAD binding

vascular endothelial growth factor receptor 1 binding

disordered domain specific binding

thiol-dependent ubiquitin-specific protease activity

immunoglobulin binding

NEDD8 ligase activity

DNA polymerase processivity factor activity

telomeric DNA binding

endonuclease activity

vascular endothelial growth factor-activated receptor activity

enzyme regulator activity

transcription regulatory region sequence-specific DNA binding

GDP binding

interleukin-2 receptor activity

neurotensin receptor activity, non-G protein-coupled

methyl-CpG binding

urokinase plasminogen activator receptor activity

RNA polymerase II C-terminal domain binding

type 3 metabotropic glutamate receptor binding

proton-exporting ATPase activity, phosphorylative mechanism

hormone activity

potassium ion leak channel activity

histone methyltransferase activity (H3-K9 specific)

RNA polymerase II regulatory region sequence-specific DNA binding

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

phosphotyrosine residue binding

protein dimerization activity

death receptor binding

protein kinase B binding

ATP binding

nucleic acid binding

histone-lysine N-methyltransferase activity

protease binding

double-stranded DNA binding

helicase activity

protein self-association

RNA polymerase I core promoter sequence-specific DNA binding

VEGF-B-activated receptor activity

protein tyrosine kinase binding

ICAM-3 receptor activity

protein complex binding

kinase activator activity

histone acetyltransferase regulator activity

ligase activity

transcription coactivator activity

RNA polymerase II CTD heptapeptide repeat kinase activity

Organism

Arabidopsis thaliana

Escherichia coli K-12

HIV-1 M:B_HXB2R

Homo sapiens

Human immunodeficiency virus type 1 lw12.3 isolate

Human papillomavirus type 18

Influenza A virus (A/Wilson-Smith/1933(H1N1))

Mus musculus

Nicotiana plumbaginifolia

Nicotiana tabacum

Rattus norvegicus

Ricinus communis

Saccharomyces cerevisiae S288C

Severe acute respiratory syndrome coronavirus 2

Xenopus laevis

Bound complex

VGFR1 P17948-Ig_2

MDM4 O15151-SWIB

H4 P62805-unknow

MDM2 Q00987-unknow

BCL9L Q86UU0-BCL9

XIAP P98170-BIR

SERK1 Q94AG2-unknow

1433S P31947-14-3-3

RASH P01112-Ras

KCNN2 P70604-CaMBD

SKP1A Q39255-unknow

Q42932 Q42932-Cation_ATPase_N

EED O75530-WD40

B2CL1 Q07817-Bcl-2

UHRF1 Q96T88-TTD

ITAL P20701-VWA

PCNA P12004-PCNA_C

MEN1 O00255-Menin

B2CL2 Q92843-Bcl-2

TNFA P01375-TNF

TP53B Q12888-53-BP1_Tudor

BRD4 Q9ESU6-unknow

KEAP1 Q9Z2X8-unknow

1433E O49997-14-3-3

ENL Q03111-YEATS

ITF2 P15884-Arm

B2CL1 Q07817-unknow

ESR1 P03372-unknow

MYC P01106-Myc-LZ

B2LA1 Q16548-Bcl-2

KCNK9 Q9NPC2-unknow

BRD2 P25440-unknow

BAZ2A Q9UIF9-PHD

SETB1 Q15047-Tudor_4

UPAR Q03405-UPAR_LY6

MCL1 Q07820-Bcl-2

NRP1 Q9QWJ9-F5_F8_type_C

BRD4 O60885-unknow

ZIPA P77173-ZipA_C

FAK1 Q05397-Focal_AT

CD40L P29965-TNF

MDM4 O15151-unknow

VHL P40337-VHL

MDM2 P56273-unknow

Q1K9H2 Q1K9H2-Flu_NP

TTHY P02766-Transthyretin

CALM1 P0DP29-EF-hand_7

BRD9 Q9H8M2-Bromodomain

BIRC5 O15392-BIR

BRD4 O60885-Bromodomain

BRD3 Q15059-Bromodomain

IL2 P60568-IL2

1433C P93343-14-3-3

COI1 O04197-F-box_5

BCL2 P10415-Bcl-2

CBP Q92793-Bromodomain

BRD9 Q9H8M2-unknow

BRDT Q58F21-Bromodomain

VE2 P06790-PPV_E2_N

PYGO2 Q9BRQ0-PHD

ENV P04578-GP120

MDM2 Q00987-SWIB

SPIN1 Q9Y657-Spin-Ssty

IL2 P60568-unknow

BRD2 P25440-Bromodomain

CD80 P33681-C2-set_2

XIAP P98170-unknow

BRI1 O22476-LRR_8

TI10A Q9LMA8-Jas_motif

KMT2A Q03164-unknow

PSIP1 O75475-LEDGF

Partner complex

H31 P68431-unknow

VGFR3 P35916-Ig_3

UROK P00749-Kringle

BAX Q07812-Bcl-2

VE1 P06789-PPV_E1_C

TNFA P01375-TNF

H4 P62805-Histone

H4 P62805-unknow

H4 P02309-unknow

ICAM1 P05362-ICAM_N

B2L11 O43521-Bclx_interact

POL P0C6F2-rve

MAX P61244-HLH

H31 P68431-Histone

VEGFA P15692-PDGF

B2L11 O43521-unknow

NF2L2 Q60795-bZIP_Maf

MAX P61244-Myc-LZ

Q5TEC6 Q5TEC6-Histone

EZH2 Q15910-unknow

FTSZ P0A9A6-FtsZ_C

H33 P84243-unknow

SOS1 Q07889-RasGEF

IL2RA P01589-unknow

BAD Q92934-Bcl-2_BAD

P53 P04637-P53_TAD

CTNB1 P35222-CTNNB1_binding

DBLOH Q9NR28-unknow

CD28 P10747-V-set

JARD2 Q92833-unknow

ELOB Q15370-ubiquitin

IL2RA P01589-Sushi

BAK Q16611-Bcl-2

SUZ12 Q15022-unknow

H32 Q71DI3-Histone

CD4 P01730-V-set

WDR5 P61964-WD40

BID P55957-BID

ELOC Q15369-Skp1_POZ

DBLOH Q9NR28-Smac_DIABLO

TP53B Q12888-unknow

VEGFA P16612-VEGF_C

P53 P04637-unknow

BRD4 O60885-unknow

HIF1A Q16665-unknow

PFAM

PF03366 (YEATS-YEATS family)

PF00628 (PHD-PHD-finger)

PF08205 (C2-set_2-CD80-like C2-set immunoglobulin domain)

PF13855 (LRR_8-Leucine rich repeat)

PF12148 (TTD-Tandem tudor domain within UHRF1)

PF00160 (Pro_isomerase-Cyclophilin type peptidyl-prolyl cis-trans isomerase/CLD)

PF00653 (BIR-Inhibitor of Apoptosis domain)

PF00506 (Flu_NP-Influenza virus nucleoprotein)

PF00443 (UCH-Ubiquitin carboxyl-terminal hydrolase)

PF00516 (GP120-Envelope glycoprotein GP120)

PF05053 (Menin-Menin)

PF18511 (F-box_5-F-box)

PF03931 (Skp1_POZ-Skp1 family, tetramerisation domain)

PF00508 (PPV_E2_N-E2 (early) protein, N terminal)

PF03623 (Focal_AT-Focal adhesion targeting region)

PF00690 (Cation_ATPase_N-Cation transporter/ATPase, N-terminus)

PF11467 (LEDGF-Lens epithelium-derived growth factor (LEDGF))

PF04354 (ZipA_C-ZipA, C-terminal FtsZ-binding domain)

PF06393 (BID-BH3 interacting domain (BID))

PF13895 (Ig_2-Immunoglobulin domain)

PF09425 (Jas_motif-Jas motif)

PF00715 (IL2-Interleukin 2)

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

PF02312 (CBF_beta-Core binding factor beta subunit)

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

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

PF00084 (Sushi-Sushi repeat (SCR repeat))

PF13499 (EF-hand_7-EF-hand domain pair)

PF00161 (RIP-Ribosome inactivating protein)

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

PF00244 (14-3-3-14-3-3 protein)

PF02747 (PCNA_C-Proliferating cell nuclear antigen, C-terminal domain)

PF00665 (rve-Integrase core domain)

PF13927 (Ig_3-Immunoglobulin domain)

PF00071 (Ras-Ras family)

PF00021 (UPAR_LY6-u-PAR/Ly-6 domain)

PF00576 (Transthyretin-HIUase/Transthyretin family)

PF11502 (BCL9-B-cell lymphoma 9 protein)

PF15901 (Sortilin_C-Sortilin, neurotensin receptor 3, C-terminal)

PF00240 (ubiquitin-Ubiquitin family)

PF00010 (HLH-Helix-loop-helix DNA-binding domain)

PF12327 (FtsZ_C-FtsZ family, C-terminal domain)

PF02201 (SWIB-SWIB/MDM2 domain)

PF00439 (Bromodomain-Bromodomain)

PF08347 (CTNNB1_binding-N-terminal CTNNB1 binding)

PF03131 (bZIP_Maf-bZIP Maf transcription factor)

PF01344 (Kelch_1-Kelch motif)

PF00092 (VWA-von Willebrand factor type A domain)

PF00229 (TNF-TNF(Tumour Necrosis Factor) family)

PF00514 (Arm-Armadillo/beta-catenin-like repeat)

PF00617 (RasGEF-RasGEF domain)

PF02888 (CaMBD-Calmodulin binding domain)

PF09057 (Smac_DIABLO-Second Mitochondria-derived Activator of Caspases)

PF10514 (Bcl-2_BAD-Pro-apoptotic Bcl-2 protein, BAD)

PF00341 (PDGF-PDGF/VEGF domain)

PF00519 (PPV_E1_C-Papillomavirus helicase)

PF14554 (VEGF_C-VEGF heparin-binding domain)

PF08715 (CoV_peptidase-Coronavirus papain-like peptidase)

PF00754 (F5_F8_type_C-F5/8 type C domain)

PF02513 (Spin-Ssty-Spin/Ssty Family)

PF03921 (ICAM_N-Intercellular adhesion molecule (ICAM), N-terminal domain)

PF09038 (53-BP1_Tudor-Tumour suppressor p53-binding protein-1 Tudor)

PF08504 (RunxI-Runx inhibition domain)

PF00051 (Kringle-Kringle domain)

PF18358 (Tudor_4-Histone methyltransferase Tudor domain)

PF08563 (P53_TAD-P53 transactivation motif)

PF01847 (VHL-VHL beta domain)

PF07421 (Pro-NT_NN-Neurotensin/neuromedin N precursor)

PF02344 (Myc-LZ-Myc leucine zipper domain)

PF07686 (V-set-Immunoglobulin V-set domain)

Biochemical tests

AlphaLISA

AlphaLISA BAZ2A PHD

AlphaLISA BAZ2B PHD

alphascreen

alphascreen BRD2

alphascreen BRD4

alphascreen BRD4(1)

alphascreen BRD4(1) (Acetylated histone competitive)

alphascreen BRD4(1) (JQ1 competitive)

alphascreen BRD9

Alphascreen BRDT(1) (JQ1 competitive)

alphascreen CECR2

alphascreen CREBBP

ASMS

Biolayer Interferometry

BL-Binding

BL-binding competition

BROMOSCAN

chemiluminescent

DELFIA

Depurination Inhibition

Differential Scanning Fluorimetry

ELISA

fibril formation

fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD1

fluorescence anisotropy competition assay using fluorescein-labeled MS417 and BRD4 BrD2

fluorescence anisotropy competition assay using fluorescein-labeled MS574 and BRD3 BrD1

fluorescence anisotropy competition assay using fluorescein-labeled MS574 and BRD3 BrD2

Fluorescence Polarization

Fluorescence Polarization WT TTR

Fluorescence Polarization 10mer-Thr-FAM

Fluorescence Polarization dephospho 14-3-3

Fluorescence Polarization FITC-MLL1

Fluorescence Polarization L3MBT1 BufferA

Fluorescence Polarization L3MBT1 BufferB

Fluorescence Polarization L3MBT3 BufferA

Fluorescence Polarization phospho-14-3-3

Fluorescence Polarization T119M TTR

Fluorescence Polarization V30M TTR

flurogenic peptide in vitro protease

FRET

FRET BRD2

FRET BRD3

FRET BRD4

FTSA

GDP-GTP exchange

GST–PMA2-CT66–GFP–T14-3c

H1N1 A/WSN polymerase

HMT assay WT

HMT EZH2(Y646N)

HMT MLL1

HMT MLL2

HMT MLL4

HTRF

HTRF-cIAP1

HTRF-XIAP

Immunoblotting binding

immunoprecipitation MLL

immunoprecipitation RBBP5

Inhibition of BI-BODIPY binding to BRD4(1) by fluorescence anisotropy

Inhibition of BI-BODIPY binding to BRDT(1) by fluorescence anisotropy

Iodinated competitive binding

Isothermal Titration Calorimetry

Isothermal Titration Calorimetry (EED)

Isothermal Titration Calorimetry (PRC2)

Isothermal Titration Calorimetry 53BP1

Isothermal Titration Calorimetry BRD2(1)

Isothermal Titration Calorimetry BRD2(2)

Isothermal Titration Calorimetry BRD4(1)

Isothermal Titration Calorimetry Kd1

Isothermal Titration Calorimetry Kd2

Isothermal Titration Calorimetry L3MBTL1

Isothermal Titration Calorimetry L3MBTL3

Isothermal Titration Calorimetry MLLT1

Isothermal Titration Calorimetry MLLT3

Isothermal Titration Calorimetry PHF20

Isothermal Titration Calorimetry SPIN1-26-262

Isothermal Titration Calorimetry SPIN2B

Isothermal Titration Calorimetry SPIN3

Isothermal Titration Calorimetry SPIN4

Kinetic turbidimetric

microscale thermophoresis

NMR chemical-shift perturbation

NMR chemical-shift perturbation BAZ2A PHD

NMR chemical-shift perturbation BAZ2B PHD

Nuclear Magnetic Resonance

Octet BLI

Octet Red Assay

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

Probing Direct Binding with Fluorescence

pull down

radioactivity pulled down

Radioligand binding JAZ1

Radioligand binding JAZ6

Radioligand binding JAZ6 competitive Coronatine

Stagnant Acid-Mediated TTR Aggregation

Stagnant Acid-Mediated TTR Aggregation Kd1

Stagnant Acid-Mediated TTR Aggregation Kd2

subunit exchange time courses Kd1

subunit exchange time courses Kd2

Surface Plasmon Resonance

Surface Plasmon Resonance BRD2(1)

Surface Plasmon Resonance BRD2(2)

Time-Resolved FRET

Time-Resolved FRET BRD2(1)

Time-Resolved FRET BRD2(2)

Time-Resolved FRET BRD3(1)

Time-Resolved FRET BRD3(2)

Time-Resolved FRET BRD4(1)

Time-Resolved FRET BRD4(2)

Time-Resolved FRET BRD9

Time-Resolved FRET BRDT(1)

Time-Resolved FRET BRPF1

Time-Resolved FRET CBP

Time-Resolved FRET CECR2

Time-Resolved FRET TAF1(1)

TNF-α detrimerization ELISA

TNF-α receptor binding ELISA

TR-FRET

Trp fluorescence quenching MDM2

Trp fluorescence quenching MDMX

Cellular tests

ADHESION

AlphaLISA G401

AlphaLISA OCILY19

anchorage-dependent proliferation of H-rasG12V

anchorage-independent proliferation of H-rasG12V

Anti-proliferative AML FAB M3

Anti-proliferative B-ALL

Anti-proliferative CBFB-MYH11

Anti-proliferative MCF-7

Anti-proliferative MDA-MB-231

Anti-proliferative RUNX1-ETO

Anti-proliferative TEL-RUNX1

Antiviral H1N1 A/Solomon Islands/3/2006

Antiviral H1N1 A/WSN/33

Antiviral H3N2 A/Brisbane/10/2007

Antiviral H5N1 A/Gull_PA/4175/83

Ca2+ activated potassium channel activity

cell

cell growth inhibition 22Rv1

cell growth inhibition A375

cell growth inhibition B16

cell growth inhibition CT26-P

cell growth inhibition CT26-R100

cell growth inhibition CT26-R500

cell growth inhibition DU145

cell growth inhibition HL-60

cell growth inhibition human breast epithelial cells

cell growth inhibition human mesenchymal stem cells

cell growth inhibition human prostate epithelial cells

cell growth inhibition HUVEC

cell growth inhibition K1735

cell growth inhibition LAPC-4

cell growth inhibition LNCaP

cell growth inhibition MCF-7

cell growth inhibition MDA-MDB435

cell growth inhibition MOLM-13

cell growth inhibition mouse bone marrow stroma cells

cell growth inhibition mouse spleen lymphocytes

cell growth inhibition MV4-11

cell growth inhibition PC-3

cell growth inhibition T47D

cell growth inhibition TRAMP-C2RE3

cell growth inhibition UV2237

cell Titer-Glo assay

cell-based screening assay

cellular viability

cellular viability MLL-AF9

cellular viability MOLM-13

cellular viability MV4-11

CETSA K562

CETSA MV4-11

cytopathic effect

EdU Cell Proliferation Assay

gp120 fusion assay

gp160 fusion assay

HIV-induced cell death

hsb-2 cell adhesion assay

hut-78 cell adhesion assay

HUVEC proliferation

Induction of ApoA1 expression by Luciferase reporter assay

Inhibition of BRD4 assessed as inhibition of IL-6 expression measured by ELISA

Inhibition of BRD4 assessed as inhibition of NF-kappaB-mediated NO production

inhibtion of syncytia formation

INVASION

jy-8 cell adhesion assay

LPS-stimulated IL6 production

Luciferase reporter

Maximal I𝜅B-α depletion response

MCF7-VEGFR3 cell proliferation assay

MDA-MB-231 proliferation

MiaPaCa-2-luc cell proliferation assay

MLL-AF9-fusion leukaemic proliferation

MLL-ENL-fusion leukaemic proliferation

MLL-fusion leukaemic proliferation

MTT-assay

MX-1 proliferation assay

NanoBRET

NanoBRET MLLT3

p53-luciferase

Panc 10.5 cell proliferation assay

Panc-1-luc cell proliferation assay

Pfeiffer proliferation

Progranulin uptake

Proliferation assay

Reduction in cell viability after 72 hrs by MTT assay

Tcf4-luciferase reporter assay

WST cell proliferation assay

Molecular Weight

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

Current selection range: 100.0 to 1100.0

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: 0.0 to 10.0

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 20.0

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 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 15.0

FSP3

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

Current selection range: 0.0 to 1.0

Publications

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

Current selection range: 0.0 to 5.0

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 13.0

LE

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

Current selection range: 0.0 to 0.8

LLE

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

Current selection range: -5.0 to 11.0

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