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2 similar compounds to monomer 50236116

Compile data set for download or QSAR
Wt: 313.7
BDBM50236117		Wt: 344.4
BDBM50236118

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 50236117,50236118   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50236118
PNG
(CHEMBL4065181)
Show SMILES COc1ccc(cc1OC)-c1nn2c(nnc2s1)-c1cccs1
Show InChI InChI=1S/C15H12N4O2S2/c1-20-10-6-5-9(8-11(10)21-2)14-18-19-13(12-4-3-7-22-12)16-17-15(19)23-14/h3-8H,1-2H3
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n/an/a 20n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 3 receptor in rat cortical membrane using [3H]GR-65630 as radioligand

J Med Chem 60: 2148-2154 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01786
BindingDB Entry DOI: 10.7270/Q2BR8VGZ
More data for this
Ligand-Target Pair
ADP-ribose pyrophosphatase, mitochondrial


(Homo sapiens (Human))		BDBM50236118
PNG
(CHEMBL4065181)
Show SMILES COc1ccc(cc1OC)-c1nn2c(nnc2s1)-c1cccs1
Show InChI InChI=1S/C15H12N4O2S2/c1-20-10-6-5-9(8-11(10)21-2)14-18-19-13(12-4-3-7-22-12)16-17-15(19)23-14/h3-8H,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 3 receptor in rat cortical membrane using [3H]GR-65630 as radioligand

J Med Chem 60: 2148-2154 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01786
BindingDB Entry DOI: 10.7270/Q2BR8VGZ
More data for this
Ligand-Target Pair
Uridine diphosphate glucose pyrophosphatase


(Homo sapiens (Human))		BDBM50236118
PNG
(CHEMBL4065181)
Show SMILES COc1ccc(cc1OC)-c1nn2c(nnc2s1)-c1cccs1
Show InChI InChI=1S/C15H12N4O2S2/c1-20-10-6-5-9(8-11(10)21-2)14-18-19-13(12-4-3-7-22-12)16-17-15(19)23-14/h3-8H,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 3 receptor in rat cortical membrane using [3H]GR-65630 as radioligand

J Med Chem 60: 2148-2154 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01786
BindingDB Entry DOI: 10.7270/Q2BR8VGZ
More data for this
Ligand-Target Pair
Bis(5'-nucleosyl)-tetraphosphatase [asymmetrical]


(Homo sapiens (Human))		BDBM50236118
PNG
(CHEMBL4065181)
Show SMILES COc1ccc(cc1OC)-c1nn2c(nnc2s1)-c1cccs1
Show InChI InChI=1S/C15H12N4O2S2/c1-20-10-6-5-9(8-11(10)21-2)14-18-19-13(12-4-3-7-22-12)16-17-15(19)23-14/h3-8H,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 3 receptor in rat cortical membrane using [3H]GR-65630 as radioligand

J Med Chem 60: 2148-2154 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01786
BindingDB Entry DOI: 10.7270/Q2BR8VGZ
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50236118
PNG
(CHEMBL4065181)
Show SMILES COc1ccc(cc1OC)-c1nn2c(nnc2s1)-c1cccs1
Show InChI InChI=1S/C15H12N4O2S2/c1-20-10-6-5-9(8-11(10)21-2)14-18-19-13(12-4-3-7-22-12)16-17-15(19)23-14/h3-8H,1-2H3
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n/an/a 20n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human dCTPase 1

Bioorg Med Chem Lett 27: 3897-3904 (2017)


BindingDB Entry DOI: 10.7270/Q23N25WK
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))		BDBM50236118
PNG
(CHEMBL4065181)
Show SMILES COc1ccc(cc1OC)-c1nn2c(nnc2s1)-c1cccs1
Show InChI InChI=1S/C15H12N4O2S2/c1-20-10-6-5-9(8-11(10)21-2)14-18-19-13(12-4-3-7-22-12)16-17-15(19)23-14/h3-8H,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of recombinant human MTH1 using dGTP as substrate after 1 hr by malachite green reagent based assay

J Med Chem 60: 2148-2154 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01786
BindingDB Entry DOI: 10.7270/Q2BR8VGZ
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50236117
PNG
(CHEMBL4083779)
Show SMILES Clc1cccc(c1)-c1nn2c(nnc2s1)-c1ccccn1
Show InChI InChI=1S/C14H8ClN5S/c15-10-5-3-4-9(8-10)13-19-20-12(17-18-14(20)21-13)11-6-1-2-7-16-11/h1-8H
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n/an/a 271n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by ma...

J Med Chem 60: 2148-2154 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01786
BindingDB Entry DOI: 10.7270/Q2BR8VGZ
More data for this
Ligand-Target Pair
Nucleotide triphosphate diphosphatase NUDT15


(Homo sapiens (Human))		BDBM50236118
PNG
(CHEMBL4065181)
Show SMILES COc1ccc(cc1OC)-c1nn2c(nnc2s1)-c1cccs1
Show InChI InChI=1S/C15H12N4O2S2/c1-20-10-6-5-9(8-11(10)21-2)14-18-19-13(12-4-3-7-22-12)16-17-15(19)23-14/h3-8H,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged NUDT15 expressed in bacterial expression system after 1 hr by malachite green reagent based assay

J Med Chem 60: 2148-2154 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01786
BindingDB Entry DOI: 10.7270/Q2BR8VGZ
More data for this
Ligand-Target Pair
Inosine triphosphate pyrophosphatase


(Homo sapiens (Human))		BDBM50236118
PNG
(CHEMBL4065181)
Show SMILES COc1ccc(cc1OC)-c1nn2c(nnc2s1)-c1cccs1
Show InChI InChI=1S/C15H12N4O2S2/c1-20-10-6-5-9(8-11(10)21-2)14-18-19-13(12-4-3-7-22-12)16-17-15(19)23-14/h3-8H,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 3 receptor in rat cortical membrane using [3H]GR-65630 as radioligand

J Med Chem 60: 2148-2154 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01786
BindingDB Entry DOI: 10.7270/Q2BR8VGZ
More data for this
Ligand-Target Pair
ADP-sugar pyrophosphatase


(Homo sapiens (Human))		BDBM50236118
PNG
(CHEMBL4065181)
Show SMILES COc1ccc(cc1OC)-c1nn2c(nnc2s1)-c1cccs1
Show InChI InChI=1S/C15H12N4O2S2/c1-20-10-6-5-9(8-11(10)21-2)14-18-19-13(12-4-3-7-22-12)16-17-15(19)23-14/h3-8H,1-2H3
PDB

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n/an/a>1.00E+5n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged NUDT5 expressed in bacterial expression system in presence of ADP after 1 hr by malachite green reagent based assay

J Med Chem 60: 2148-2154 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01786
BindingDB Entry DOI: 10.7270/Q2BR8VGZ
More data for this
Ligand-Target Pair