BDBM50179360 CHEMBL3040216

SMILES CC1=CCC(=C\C1=N\C(=O)C1=CC=C\C(C1)=N/C(=O)/N=C1/CC(=CC=C1)C(=O)\N=C1\CC(=CC=C1C)C(=O)\N=C1/CC=C(c2cc(cc(c12)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)C(=O)\N=C1/CC=C(c2cc(cc(c12)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O

InChI Key InChIKey=VTCUUTNDNRAQSK-UHFFFAOYSA-N

Data  6 KI  91 IC50  4 Kd  2 EC50

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 103 hits for monomerid = 50179360   

TargetMetalloproteinase inhibitor 3(Homo sapiens)
University of East Anglia

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataKd:  1.90nMAssay Description:Binding affinity to FLAG-tagged human TIMP3 expressed in HEK293 cells assessed as dissociation constantMore data for this Ligand-Target Pair
In Depth
Date in BDB:
12/14/2024
Entry Details
PubMed
TargetNAD-dependent protein deacetylase sirtuin-1(Human)
Xihua University

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 27nMAssay Description:Inhibition of human N-terminal His-tagged SIRT1 (183 to 664 residues) expressed in Escherichia coli using Ac-Arg-Leu-Ile-Lys(Ac)-AMC as substrate pre...More data for this Ligand-Target Pair
In Depth
Date in BDB:
3/24/2022
Entry Details Article
PubMed
TargetNAD-dependent protein deacetylase sirtuin-1(Human)
Xihua University

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 35nMAssay Description:Inhibition of human N-terminal His-tagged SIRT1 (183 to 664 residues) expressed in Escherichia coli using Ac-Tyr-Lys-Leu-Lys(Ac)-AMC as substrate pre...More data for this Ligand-Target Pair
In Depth
Date in BDB:
3/24/2022
Entry Details Article
PubMed
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataKi:  40nMAssay Description:Inhibition of recombinant human NPP3 expressed in CHO cells using ATP as substrate measured after 20 mins by mini-capillary electrophoresisMore data for this Ligand-Target Pair
In Depth
Date in BDB:
6/22/2023
Entry Details
PubMed
TargetReplicase polyprotein 1ab(2019-nCoV)
National Research Centre

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 260nMAssay Description:Inhibition of SARS-CoV-2 RdRp expressed in Escherichia coli BL21 (DE3) cells incubated for 60 mins by fluorescence based assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
12/18/2024
Entry Details
PubMed
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataKi:  260nMAssay Description:Competitive inhibition of human NPP1 expressed in African green monkey COS7 cells using ATP as substrate after 20 mins by Michaelis-Menten plot analy...More data for this Ligand-Target Pair
In Depth
Date in BDB:
9/19/2017
Entry Details Article
PubMed
TargetNAD-dependent protein deacetylase sirtuin-1(Human)
Xihua University

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 297nMAssay Description:Inhibition of recombinant SIRT1 (unknown origin) using histone deacetylase as substrate incubated for 4 hrs by homogenous fluorescent deacetylase ass...More data for this Ligand-Target Pair
In Depth
Date in BDB:
6/23/2023
Entry Details
PubMed
TargetProtein argonaute-2(Human)
Western Michigan University

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 690nMAssay Description:Inhibition of AGO2 (unknown origin)More data for this Ligand-Target Pair
In Depth
Date in BDB:
4/19/2024
Entry Details
PubMed
TargetGenome polyprotein(DENV-2)
Heidelberg University

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataKi:  750nMAssay Description:Non-competitive inhibition of Dengue virus 3 NS3 helicaseMore data for this Ligand-Target Pair
In Depth
Date in BDB:
2/28/2021
Entry Details Article
PubMed
TargetGenome polyprotein(DENV-2)
Heidelberg University

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataKi:  750nMAssay Description:Non-competitive inhibition of Dengue virus 4 NS3 helicaseMore data for this Ligand-Target Pair
In Depth
Date in BDB:
2/28/2021
Entry Details Article
PubMed
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 890nMAssay Description:Inhibition of human recombinant NPP3 expressed in COS-7 cell membrane at 100 uM using p-nitrophenyl thymidine monophosphate substrate incubated for 3...More data for this Ligand-Target Pair
In Depth
Date in BDB:
3/26/2022
Entry Details Article
PubMed
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 890nMAssay Description:Inhibition of human NPP3 transfected in COS7 cells using pNP-TMP as substrate incubated for 35 minsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/20/2022
Entry Details Article
PubMed
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 900nMAssay Description:Inhibition of human NPP3 expressed in COS-7 cells using pNP-TMP as substrate preincubated for 10 mins followed by substrate addition and measured aft...More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/15/2024
Entry Details
PubMed
TargetP2X purinoceptor 1(Rat)
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 1.00E+3nMAssay Description:Antagonist activity at rat P2X1 receptorMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/12/2021
Entry Details Article
PubMed
TargetNAD-dependent protein deacetylase sirtuin-2(Human)
Sapienza University of Rome

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 1.15E+3nMAssay Description:Inhibition of recombinant SIRT2 (unknown origin) using histone deacetylase as substrate incubated for 4 hrs by homogenous fluorescent deacetylase ass...More data for this Ligand-Target Pair
In Depth
Date in BDB:
6/23/2023
Entry Details
PubMed
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 1.27E+3nMAssay Description:Inhibition of human full length NPP3 expressed in African green monkey COS7 cell membrane fraction using p-nitrophenyl-5'-thymidine monophosphate as ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
5/25/2020
Entry Details Article
PubMed
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 1.27E+3nMAssay Description:Inhibition of human NPP3 expressed in African green monkey COS7 cell membranes pre-incubated for 10 mins before pNP-TMP substrate addition and furthe...More data for this Ligand-Target Pair
In Depth
Date in BDB:
2/20/2021
Entry Details Article
PubMed
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 1.27E+3nMAssay Description:Inhibition of human NPP3 expressed in COS7 cells using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 5 to 10 mins followed b...More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/18/2020
Entry Details Article
PubMed
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 1.27E+3nMAssay Description:Inhibition of human recombinant N-terminal His6 tagged NPP3 expressed in baculovirus infected Sf9 cell membranes using pNP-TMP as substrate preincuba...More data for this Ligand-Target Pair
In Depth
Date in BDB:
2/18/2021
Entry Details Article
PubMed
TargetTyrosine-protein phosphatase non-receptor type 1(Human)
University of Innsbruck

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 1.42E+3nMAssay Description:Inhibition of recombinant human PTP1B using pNPP as substrate assessed as residual activity after 30 mins by spectrometric methodMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/16/2020
Entry Details Article
PubMed
TargetNonstructural protein 3(ZIKV)
Australian National University

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataEC50:  1.93E+3nMAssay Description:Binding affinity to Zika virus NS2B-NS3 proteaseMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/13/2021
Entry Details Article
PubMed
TargetNAD-dependent protein deacetylase sirtuin-2(Human)
Sapienza University of Rome

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 2.20E+3nMAssay Description:Inhibition of human N-terminal His-tagged SIRT2 (56 to 356 residues) expressed in Escherichia coli using Ac-Arg-Leu-Ile-Lys(Ac)-AMC as substrate prei...More data for this Ligand-Target Pair
In Depth
Date in BDB:
3/24/2022
Entry Details Article
PubMed
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 2.73E+3nMAssay Description:Inhibition of human N-terminal His-tagged SIRT5 (34 to 302 residues) expressed in Escherichia coli using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate prei...More data for this Ligand-Target Pair
In Depth
Date in BDB:
3/24/2022
Entry Details Article
PubMed
TargetNAD-dependent protein deacetylase sirtuin-1(Human)
Xihua University

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 2.80E+3nMAssay Description:Inhibition of N-terminal His-tagged recombinant human SIRT-1 expressed in Escherichia coli using Fluor-de-Lys-SIRT1 as substrate after 15 mins by flu...More data for this Ligand-Target Pair
In Depth
Date in BDB:
2/27/2020
Entry Details Article
PubMed
TargetTyrosine-protein phosphatase non-receptor type 1(Human)
University of Innsbruck

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 2.90E+3nMAssay Description:Inhibition of PTP1B (1 to 298 residues) (unknown origin) using p-nitrophenylphosphate as substrate after 30 minsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/14/2020
Entry Details Article
PubMed
TargetP2X purinoceptor 1(Human)
Gwangju Institute of Science and Technology (Gist)

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 4.27E+3nMAssay Description:Antagonist activity at human P2X1 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx preincubated for 30 m...More data for this Ligand-Target Pair
In Depth
Date in BDB:
3/2/2021
Entry Details Article
PubMed
TargetEctonucleoside triphosphate diphosphohydrolase 3(Human)
Arcus Biosciences

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 4.30E+3nMAssay Description:Inhibition of human NTPDase3 expressed in green monkey Cos-7 cells using ATP as substrate preincubated for 3 mins followed by substrate addition by m...More data for this Ligand-Target Pair
In Depth
Date in BDB:
3/24/2022
Entry Details Article
PubMed
TargetP2X purinoceptor 1(Human)
Gwangju Institute of Science and Technology (Gist)

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 4.30E+3nMAssay Description:Antagonist activity at human P2X1 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced calcium flux measured for 30 secs at 0.4 s...More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/15/2020
Entry Details Article
PubMed
TargetEctonucleoside triphosphate diphosphohydrolase 3(Human)
Arcus Biosciences

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 4.31E+3nMAssay Description:Inhibition of human NTPDase3 expressed in African green monkey COS7 cell membrane fraction using ATP as substrate preincubated for 10 mins followed b...More data for this Ligand-Target Pair
In Depth
Date in BDB:
5/25/2020
Entry Details Article
PubMed
TargetP2X purinoceptor 1(Rat)
University of Bonn

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 4.68E+3nMAssay Description:Antagonist activity at P2X1 receptor in rat vas deferens assessed as inhibition of alpha/beta-meATP-induced calcium influxMore data for this Ligand-Target Pair
In Depth
Date in BDB:
3/2/2021
Entry Details Article
PubMed
TargetP2X purinoceptor 4(Human)
Comsats University Islamabad

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 4.73E+3nMAssay Description:Antagonist activity against human P2X4R stably transfected in human 1321N1 cells incubated for 30 mins by Fura-2 AM staining based calcium influx ass...More data for this Ligand-Target Pair
In Depth
Date in BDB:
6/22/2023
Entry Details
PubMed
TargetTyrosyl-DNA phosphodiesterase 1(Human)
Russian Academy of Sciences

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 5.00E+3nMAssay Description:Inhibition of recombinant TDP1 (unknown origin) using 5'-32P-labeled N14Y DNA substrate incubated for 20 mins by PAGE analysisMore data for this Ligand-Target Pair
In Depth
Date in BDB:
2/28/2021
Entry Details Article
PubMed
TargetTyrosyl-DNA phosphodiesterase 1(Human)
Russian Academy of Sciences

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 5.00E+3nMAssay Description:Inhibition of recombinant TDP1 (unknown origin) expressed in Escherichia coli Rosetta2(DE3) using 3'-FITC labeled 13-mer DNA as substrate by Gyrasol ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
2/28/2021
Entry Details Article
PubMed
TargetNAD-dependent protein deacetylase sirtuin-2(Human)
Sapienza University of Rome

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 5.45E+3nMAssay Description:Inhibition of human C-terminal His-tagged SIRT2 (50 to 356 residues) expressed in Escherichia coli using Ac-peptide as substrate incubated for 4 hrs ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
3/7/2023
Entry Details Article
PubMed
TargetP2X purinoceptor 4(Human)
Comsats University Islamabad

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 5.64E+3nMAssay Description:Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as reduction in intracellular Ca2+ influx incubated for 30 mins b...More data for this Ligand-Target Pair
In Depth
Date in BDB:
6/22/2023
Entry Details
PubMed
TargetNAD-dependent protein deacetylase sirtuin-1(Human)
Xihua University

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 6.70E+3nMAssay Description:Inhibition of human recombinant sirtuin 1 using fluorogenic HDAC substrate measured after 20 mins by fluorimetry assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
2/24/2021
Entry Details Article
PubMed
TargetNAD-dependent protein deacetylase(Leishmania infantum)
Dipartimento Di Chimica E Tecnologie Del Farmaco "Sapienza" Universit£

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 7.00E+3nMAssay Description:Inhibition of N-terminal His6-tagged recombinant Leishmania infantum SIR2RP1 expressed in Escherichia coli in presence of NAD+ by fluorimetric methodMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/15/2020
Entry Details Article
PubMed
Target60 kDa heat shock protein, mitochondrial(Human)
Indiana University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 7.20E+3nMAssay Description:Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Roset...More data for this Ligand-Target Pair
In Depth
Date in BDB:
2/24/2021
Entry Details Article
PubMed
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 7.77E+3nMAssay Description:Inhibition of human NPP1 expressed in COS-7 cells using pNP-TMP as substrate preincubated for 10 mins followed by substrate addition and measured aft...More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/15/2024
Entry Details
PubMed
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 7.77E+3nMAssay Description:Inhibition of human recombinant NPP1 expressed in COS-7 cell membrane at 100 uM using p-nitrophenyl thymidine monophosphate substrate incubated for 3...More data for this Ligand-Target Pair
In Depth
Date in BDB:
3/26/2022
Entry Details Article
PubMed
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 7.77E+3nMAssay Description:Inhibition of human NPP1 transfected in COS7 cells using pNP-TMP as substrate incubated for 35 minsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/20/2022
Entry Details Article
PubMed
TargetCo-chaperonin GroES(Escherichia coli)
Indiana University

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 7.90E+3nMAssay Description:Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preinc...More data for this Ligand-Target Pair
In Depth
Date in BDB:
9/4/2020
Entry Details Article
PubMed
TargetChromobox protein homolog 7(Human)
University of Connecticut

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 8.10E+3nMAssay Description:Inhibition of Cbx7 (unknown origin) using FITC-labeled SETDB1-K1170me3 peptide as probe by fluorescence polarization assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
6/29/2020
Entry Details Article
PubMed
TargetCo-chaperonin GroES(Escherichia coli)
Indiana University

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 8.10E+3nMAssay Description:Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed a...More data for this Ligand-Target Pair
In Depth
Date in BDB:
2/24/2021
Entry Details Article
PubMed
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 8.67E+3nMAssay Description:Inhibition of human NPP1 expressed in COS7 cells using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 5 to 10 mins followed b...More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/18/2020
Entry Details Article
PubMed
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 8.67E+3nMAssay Description:Inhibition of human full length NPP1 expressed in African green monkey COS7 cell membrane fraction using p-nitrophenyl-5'-thymidine monophosphate as ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
5/25/2020
Entry Details Article
PubMed
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 8.67E+3nMAssay Description:Inhibition of human NPP1 expressed in African green monkey COS7 cell membranes pre-incubated for 10 mins before pNP-TMP substrate addition and furthe...More data for this Ligand-Target Pair
In Depth
Date in BDB:
2/20/2021
Entry Details Article
PubMed
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 8.67E+3nMAssay Description:Inhibition of NPP1 (unknown origin) using pNP-TMP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after...More data for this Ligand-Target Pair
In Depth
Date in BDB:
2/18/2021
Entry Details Article
PubMed
TargetChaperonin GroEL(Escherichia coli)
Indiana University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataKd:  9.80E+3nMAssay Description:Binding affinity to Escherichia coli GroEL expressed in Escherichia coliDH5alpha by ITC assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
2/24/2021
Entry Details Article
PubMed
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 1.10E+4nMAssay Description:Inhibition of human N-terminal His-tagged SIRT5 (34 to 302 residues) expressed in Escherichia coli using Ac-Tyr-Lys-Leu-Lys(Ac)-AMC as substrate prei...More data for this Ligand-Target Pair
In Depth
Date in BDB:
3/24/2022
Entry Details Article
PubMed
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