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   

TargetBile salt export pump(Human)
Amgen

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 1.35E+5nMAssay Description:Inhibition of human BSEP expressed in fall armyworm sf9 cell plasma membrane vesicles assessed as reduction in vesicle-associated [3H]-taurocholate t...More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/17/2019
Entry Details Article
PubMed
TargetNAD-dependent protein deacetylase sirtuin-2(Human)
Xihua University

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 1.40E+4nMAssay Description:Inhibition of human SIRT2More data for this Ligand-Target Pair
In Depth
Date in BDB:
10/13/2019
Entry Details Article
PubMed
TargetBile salt export pump(Human)
Amgen

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 1.07E+5nMAssay Description:Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-...More data for this Ligand-Target Pair
In Depth
Date in BDB:
9/28/2019
Entry Details Article
PubMed
TargetNAD-dependent protein deacetylase sirtuin-1(Human)
H�Pital Kirchberg

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
TargetNAD-dependent protein deacetylase sirtuin-2(Human)
Xihua University

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 1.30E+4nMAssay Description:Inhibition of N-terminal His-tagged recombinant human SIRT-2 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
TargetNAD-dependent protein deacetylase sirtuin-3, mitochondrial(Human)
H�Pital Kirchberg

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 2.00E+5nMAssay Description:Inhibition of N-terminal His-tagged recombinant human SIRT-3 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
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 1.33E+5nMAssay Description:Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/3/2019
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: 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
TargetEctonucleoside triphosphate diphosphohydrolase 1(Human)
Universit£T Rostock

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 1.61E+4nMAssay Description:Inhibition of human NTPDase1 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
TargetEctonucleoside triphosphate diphosphohydrolase 2(Human)
Universit£T Rostock

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 2.41E+4nMAssay Description:Inhibition of human NTPDase2 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
TargetEctonucleoside triphosphate diphosphohydrolase 3(Human)
Universit£T Rostock

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
TargetEctonucleoside triphosphate diphosphohydrolase 8(Human)
Universit£T Rostock

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibition of human NTPDase8 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
TargetBile salt export pump(Human)
Amgen

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 1.33E+5nMAssay Description:Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/3/2019
Entry Details Article
PubMed
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 3.68E+4nMAssay Description:Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/3/2019
Entry Details Article
PubMed
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 1.33E+5nMAssay Description:Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/3/2019
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
TargetTyrosine-protein phosphatase non-receptor type 1(Human)
Korea Polar Research Institute

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
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
TargetHeparanase(Human)
University of Ferrara

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 2.66E+4nMAssay Description:Inhibition of heparanase (unknown origin) assessed as reduction in AGA*IA cleavage after 3 hrs by WST1 dye based colorimetric assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/15/2020
Entry Details Article
PubMed
TargetTyrosine-protein phosphatase non-receptor type 1(Human)
Korea Polar Research Institute

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
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
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: 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
TargetCo-chaperonin GroES(Escherichia coli)
Indiana University

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 2.50E+5nMAssay Description:Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
9/4/2020
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
Target60 kDa heat shock protein, mitochondrial(Human)
Indiana University

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 2.50E+5nMAssay Description:Inhibition of human mitochondrial HSP60/HSP10-ATPase activity expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured M...More data for this Ligand-Target Pair
In Depth
Date in BDB:
9/4/2020
Entry Details Article
PubMed
Target60 kDa heat shock protein, mitochondrial(Human)
Indiana University

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 1.10E+4nMAssay Description:Inhibition of human mitochondrial HSP60/HSP10 expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding pre...More data for this Ligand-Target Pair
In Depth
Date in BDB:
9/4/2020
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
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
TargetProprotein convertase subtilisin/kexin type 9(Human)
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataKd:  1.90E+5nMAssay Description:Inhibition of PCSK9 in human HepG2 cells assessed as increase in LDLR levelsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
2/23/2021
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
TargetP2X purinoceptor 1(Rat)
Gwangju Institute of Science and Technology (Gist)

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
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: 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
TargetThiosulfate sulfurtransferase(Human)
Indiana University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
2/24/2021
Entry Details Article
PubMed
TargetCo-chaperonin GroES(Escherichia coli)
Indiana University

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 1.60E+4nMAssay Description:Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
2/24/2021
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
Target60 kDa heat shock protein, mitochondrial(Human)
Indiana University

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
TargetChaperonin GroEL(Escherichia coli)
Indiana University School of Medicine

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 2.50E+5nMAssay Description:Inhibition of ATPase activity of Escherichia coli GroEL expressed in Escherichia coliDH5alpha incubated for 60 mins using ATP by spectrometric analys...More data for this Ligand-Target Pair
In Depth
Date in BDB:
2/24/2021
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
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 2(Human)
Russian Academy of Sciences

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataEC50:  2.40E+4nMAssay Description:Inhibition of human N-terminal His-tagged TDP2 expressed in Escherichia coli JM109(DE3) using 5'-Y-TCCGTTGAAGCCTGCTTT-3' as substrate incubated for 6...More 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)
Xihua University

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 1.70E+4nMAssay Description:Inhibition of human recombinant sirtuin 2 using fluoro-lysine sirtuin 2 deacetylase substrate measured after 60 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 sirtuin-1(Human)
H�Pital Kirchberg

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
TargetP2X purinoceptor 1(Rat)
Gwangju Institute of Science and Technology (Gist)

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
TargetNonstructural protein 3(ZIKV)
Australian National University

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataIC50: 4.70E+4nMAssay Description:Inhibition of Zika virus NS2B-NS3 proteaseMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/13/2021
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
TargetNonstructural protein 3(ZIKV)
Australian National University

Curated by ChEMBL
LigandPNGBDBM50179360(CHEMBL3040216)
Affinity DataKd:  2.80E+4nMAssay Description:Inhibition of Zika virus NS2B-NS3 protease by cell based assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/13/2021
Entry Details Article
PubMed
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