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Compile Data Set for Download or QSAR

Found 137 hits with Last Name = 'wiita' and Initial = 'e'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50239529
PNG
(CHEMBL4072033)
Show SMILES Cc1c(Cl)cccc1S(=O)(=O)N1CCN(CC1)c1ccc(nn1)C(=O)NCc1cccs1
Show InChI InChI=1S/C21H22ClN5O3S2/c1-15-17(22)5-2-6-19(15)32(29,30)27-11-9-26(10-12-27)20-8-7-18(24-25-20)21(28)23-14-16-4-3-13-31-16/h2-8,13H,9-12,14H2,1H3,(H,23,28)
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n/an/a 19n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human full length N-terminal His-tagged dCTPase expressed in Escherichia coli BL21(DE3) using dCTP as substrate by HTS-based malachite ...

J Med Chem 60: 4279-4292 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00182
BindingDB Entry DOI: 10.7270/Q22N54F5
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM38321
PNG
(6-(3,4-dimethoxyphenyl)-3-(2-furanyl)-[1,2,4]triaz...)
Show SMILES COc1ccc(cc1OC)-c1nn2c(nnc2s1)-c1ccco1
Show InChI InChI=1S/C15H12N4O3S/c1-20-10-6-5-9(8-12(10)21-2)14-18-19-13(11-4-3-7-22-11)16-17-15(19)23-14/h3-8H,1-2H3
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n/an/a 19n/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))		BDBM50150038
PNG
(CHEMBL3771346)
Show SMILES Cc1nc2c(c(Cl)c(Cl)cc2n1Cc1ccc(C)cc1)[N+]([O-])=O
Show InChI InChI=1S/C16H13Cl2N3O2/c1-9-3-5-11(6-4-9)8-20-10(2)19-15-13(20)7-12(17)14(18)16(15)21(22)23/h3-7H,8H2,1-2H3
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Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma...

J Med Chem 59: 1140-8 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ
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
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))		BDBM50150044
PNG
(CHEMBL3771039)
Show SMILES Cc1nc2c(c(Cl)c(Cl)cc2n1Cc1ccc(O)cc1)[N+]([O-])=O
Show InChI InChI=1S/C15H11Cl2N3O3/c1-8-18-14-12(6-11(16)13(17)15(14)20(22)23)19(8)7-9-2-4-10(21)5-3-9/h2-6,21H,7H2,1H3
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n/an/a 21n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma...

J Med Chem 59: 1140-8 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50239517
PNG
(CHEMBL4082508)
Show SMILES Fc1ccc(CNC(=O)c2ccc(nn2)N2CCN(CC2)S(=O)(=O)c2cccnc2Cl)cc1
Show InChI InChI=1S/C21H20ClFN6O3S/c22-20-18(2-1-9-24-20)33(31,32)29-12-10-28(11-13-29)19-8-7-17(26-27-19)21(30)25-14-15-3-5-16(23)6-4-15/h1-9H,10-14H2,(H,25,30)
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n/an/a 25n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human full length N-terminal His-tagged dCTPase expressed in Escherichia coli BL21(DE3) using dCTP as substrate by HTS-based malachite ...

J Med Chem 60: 4279-4292 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00182
BindingDB Entry DOI: 10.7270/Q22N54F5
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50150112
PNG
(CHEMBL3769835)
Show SMILES OB(O)c1ccc(Cn2c(nc3c(c(Cl)c(Cl)cc23)[N+]([O-])=O)C2CC2)cc1
Show InChI InChI=1S/C17H14BCl2N3O4/c19-12-7-13-15(16(14(12)20)23(26)27)21-17(10-3-4-10)22(13)8-9-1-5-11(6-2-9)18(24)25/h1-2,5-7,10,24-25H,3-4,8H2
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n/an/a 27n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma...

J Med Chem 59: 1140-8 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50150043
PNG
(CHEMBL3769727)
Show SMILES CC(=O)Oc1ccc(Cn2c(C)nc3c(c(Cl)c(Cl)cc23)[N+]([O-])=O)cc1
Show InChI InChI=1S/C17H13Cl2N3O4/c1-9-20-16-14(7-13(18)15(19)17(16)22(24)25)21(9)8-11-3-5-12(6-4-11)26-10(2)23/h3-7H,8H2,1-2H3
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Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma...

J Med Chem 59: 1140-8 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50239516
PNG
(CHEMBL4060634)
Show SMILES Cc1c(Cl)cccc1S(=O)(=O)N1CCN(CC1)c1ccc(nn1)C(=O)NCC#C
Show InChI InChI=1S/C19H20ClN5O3S/c1-3-9-21-19(26)16-7-8-18(23-22-16)24-10-12-25(13-11-24)29(27,28)17-6-4-5-15(20)14(17)2/h1,4-8H,9-13H2,2H3,(H,21,26)
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Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human full length N-terminal His-tagged dCTPase expressed in Escherichia coli BL21(DE3) using dCTP as substrate by HTS-based malachite ...

J Med Chem 60: 4279-4292 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00182
BindingDB Entry DOI: 10.7270/Q22N54F5
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50239518
PNG
(CHEMBL4075978)
Show SMILES Cc1ncccc1S(=O)(=O)N1CCN(CC1)c1ccc(nn1)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C22H23FN6O3S/c1-16-20(3-2-10-24-16)33(31,32)29-13-11-28(12-14-29)21-9-8-19(26-27-21)22(30)25-15-17-4-6-18(23)7-5-17/h2-10H,11-15H2,1H3,(H,25,30)
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n/an/a 36n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human full length N-terminal His-tagged dCTPase expressed in Escherichia coli BL21(DE3) using dCTP as substrate by HTS-based malachite ...

J Med Chem 60: 4279-4292 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00182
BindingDB Entry DOI: 10.7270/Q22N54F5
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50239530
PNG
(CHEMBL4101470)
Show SMILES Cc1ccccc1S(=O)(=O)N1CCN(CC1)c1ccc(nn1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H24N4O4S/c1-18-7-5-6-10-21(18)32(29,30)27-15-13-26(14-16-27)22-12-11-20(24-25-22)23(28)31-17-19-8-3-2-4-9-19/h2-12H,13-17H2,1H3
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n/an/a 38n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human full length N-terminal His-tagged dCTPase expressed in Escherichia coli BL21(DE3) using dCTP as substrate by HTS-based malachite ...

J Med Chem 60: 4279-4292 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00182
BindingDB Entry DOI: 10.7270/Q22N54F5
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50239519
PNG
(CHEMBL4091797)
Show SMILES OC1CCN(CC1)c1ccccc1S(=O)(=O)N1CCN(CC1)c1ccc(nn1)C(=O)OCC#C
Show InChI InChI=1S/C23H27N5O5S/c1-2-17-33-23(30)19-7-8-22(25-24-19)27-13-15-28(16-14-27)34(31,32)21-6-4-3-5-20(21)26-11-9-18(29)10-12-26/h1,3-8,18,29H,9-17H2
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n/an/a 41n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human full length N-terminal His-tagged dCTPase expressed in Escherichia coli BL21(DE3) using dCTP as substrate by HTS-based malachite ...

J Med Chem 60: 4279-4292 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00182
BindingDB Entry DOI: 10.7270/Q22N54F5
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50150036
PNG
(CHEMBL3771227)
Show SMILES COc1ccc(Cn2c(C)nc3c(c(Cl)c(Cl)cc23)[N+]([O-])=O)cc1
Show InChI InChI=1S/C16H13Cl2N3O3/c1-9-19-15-13(7-12(17)14(18)16(15)21(22)23)20(9)8-10-3-5-11(24-2)6-4-10/h3-7H,8H2,1-2H3
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Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma...

J Med Chem 59: 1140-8 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50150040
PNG
(CHEMBL3771237)
Show SMILES Cc1nc2c(c(Cl)c(Cl)cc2n1Cc1ccc(cc1)B(O)O)[N+]([O-])=O
Show InChI InChI=1S/C15H12BCl2N3O4/c1-8-19-14-12(6-11(17)13(18)15(14)21(24)25)20(8)7-9-2-4-10(5-3-9)16(22)23/h2-6,22-23H,7H2,1H3
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Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma...

J Med Chem 59: 1140-8 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50150051
PNG
(CHEMBL3770446)
Show SMILES Cc1nc2c(c(Cl)c(Cl)cc2n1Cc1cccc(c1)B(O)O)[N+]([O-])=O
Show InChI InChI=1S/C15H12BCl2N3O4/c1-8-19-14-12(6-11(17)13(18)15(14)21(24)25)20(8)7-9-3-2-4-10(5-9)16(22)23/h2-6,22-23H,7H2,1H3
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n/an/a 46n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma...

J Med Chem 59: 1140-8 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50150052
PNG
(CHEMBL3771105)
Show SMILES CN1CC(=O)OB(OC(=O)C1)c1ccc(Cn2c(C)nc3c(c(Cl)c(Cl)cc23)[N+]([O-])=O)cc1
Show InChI InChI=1S/C20H17BCl2N4O6/c1-11-24-19-15(7-14(22)18(23)20(19)27(30)31)26(11)8-12-3-5-13(6-4-12)21-32-16(28)9-25(2)10-17(29)33-21/h3-7H,8-10H2,1-2H3
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Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma...

J Med Chem 59: 1140-8 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50150035
PNG
(CHEMBL3769687)
Show SMILES Cc1nc2c(c(Cl)c(Cl)cc2n1Cc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C15H11Cl2N3O2/c1-9-18-14-12(7-11(16)13(17)15(14)20(21)22)19(9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3
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Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma...

J Med Chem 59: 1140-8 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50239514
PNG
(CHEMBL4098065)
Show SMILES Cc1ccccc1S(=O)(=O)N1CCN(CC1)c1ccc(nn1)C(=O)NCc1cccs1
Show InChI InChI=1S/C21H23N5O3S2/c1-16-5-2-3-7-19(16)31(28,29)26-12-10-25(11-13-26)20-9-8-18(23-24-20)21(27)22-15-17-6-4-14-30-17/h2-9,14H,10-13,15H2,1H3,(H,22,27)
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Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human full length N-terminal His-tagged dCTPase expressed in Escherichia coli BL21(DE3) using dCTP as substrate by HTS-based malachite ...

J Med Chem 60: 4279-4292 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00182
BindingDB Entry DOI: 10.7270/Q22N54F5
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50150026
PNG
(CHEMBL3771138)
Show SMILES COc1ccc(Cn2c(C)nc3c(c(C)c(C)cc23)[N+]([O-])=O)cc1
Show InChI InChI=1S/C18H19N3O3/c1-11-9-16-17(18(12(11)2)21(22)23)19-13(3)20(16)10-14-5-7-15(24-4)8-6-14/h5-9H,10H2,1-4H3
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Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma...

J Med Chem 59: 1140-8 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50239515
PNG
(CHEMBL4061657)
Show SMILES Cc1ccccc1S(=O)(=O)N1CCN(CC1)c1ccc(nn1)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C23H24FN5O3S/c1-17-4-2-3-5-21(17)33(31,32)29-14-12-28(13-15-29)22-11-10-20(26-27-22)23(30)25-16-18-6-8-19(24)9-7-18/h2-11H,12-16H2,1H3,(H,25,30)
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n/an/a 65n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human full length N-terminal His-tagged dCTPase expressed in Escherichia coli BL21(DE3) using dCTP as substrate by HTS-based malachite ...

J Med Chem 60: 4279-4292 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00182
BindingDB Entry DOI: 10.7270/Q22N54F5
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50150039
PNG
(CHEMBL3769653)
Show SMILES Cc1nc2c(c(Cl)c(Cl)cc2n1Cc1ccc(cc1)C(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C16H11Cl2N3O4/c1-8-19-14-12(6-11(17)13(18)15(14)21(24)25)20(8)7-9-2-4-10(5-3-9)16(22)23/h2-6H,7H2,1H3,(H,22,23)
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n/an/a 73n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma...

J Med Chem 59: 1140-8 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50150114
PNG
(CHEMBL3770789)
Show SMILES Cc1nc2c(c(Cl)c(Cl)cc2n1S(=O)(=O)c1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C14H9Cl2N3O4S/c1-8-17-13-11(7-10(15)12(16)14(13)19(20)21)18(8)24(22,23)9-5-3-2-4-6-9/h2-7H,1H3
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n/an/a 74n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma...

J Med Chem 59: 1140-8 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50150049
PNG
(CHEMBL3770659)
Show SMILES Cc1nc2c(c(Cl)c(Cl)cc2n1Cc1ccc(cc1)-n1cccn1)[N+]([O-])=O
Show InChI InChI=1S/C18H13Cl2N5O2/c1-11-22-17-15(9-14(19)16(20)18(17)25(26)27)23(11)10-12-3-5-13(6-4-12)24-8-2-7-21-24/h2-9H,10H2,1H3
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Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma...

J Med Chem 59: 1140-8 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM38325
PNG
(6-(3,4-dimethoxyphenyl)-3-(2-pyridinyl)-[1,2,4]tri...)
Show SMILES COc1ccc(cc1OC)-c1nn2c(nnc2s1)-c1ccccn1
Show InChI InChI=1S/C16H13N5O2S/c1-22-12-7-6-10(9-13(12)23-2)15-20-21-14(18-19-16(21)24-15)11-5-3-4-8-17-11/h3-9H,1-2H3
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n/an/a 79n/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))		BDBM50150050
PNG
(CHEMBL3770096)
Show SMILES Cc1nc2c(c(Cl)c(Cl)cc2n1Cc1ccccc1B(O)O)[N+]([O-])=O
Show InChI InChI=1S/C15H12BCl2N3O4/c1-8-19-14-12(6-11(17)13(18)15(14)21(24)25)20(8)7-9-4-2-3-5-10(9)16(22)23/h2-6,22-23H,7H2,1H3
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n/an/a 82n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma...

J Med Chem 59: 1140-8 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50150053
PNG
(CHEMBL3770930)
Show SMILES Cc1nc2c(c(Cl)c(Cl)cc2n1-c1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C14H9Cl2N3O2/c1-8-17-13-11(18(8)9-5-3-2-4-6-9)7-10(15)12(16)14(13)19(20)21/h2-7H,1H3
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Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma...

J Med Chem 59: 1140-8 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50236105
PNG
(CHEMBL4065981)
Show SMILES c1ccc(nc1)-c1nnc2sc(nn12)-c1ccc2ccccc2c1
Show InChI InChI=1S/C18H11N5S/c1-2-6-13-11-14(9-8-12(13)5-1)17-22-23-16(20-21-18(23)24-17)15-7-3-4-10-19-15/h1-11H
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n/an/a 95n/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
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50150041
PNG
(CHEMBL3770808)
Show SMILES COC(=O)c1ccc(Cn2c(C)nc3c(c(Cl)c(Cl)cc23)[N+]([O-])=O)cc1
Show InChI InChI=1S/C17H13Cl2N3O4/c1-9-20-15-13(7-12(18)14(19)16(15)22(24)25)21(9)8-10-3-5-11(6-4-10)17(23)26-2/h3-7H,8H2,1-2H3
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n/an/a 95n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma...

J Med Chem 59: 1140-8 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50150115
PNG
(CHEMBL3770403)
Show SMILES Cc1nc2c(c(Cl)c(Cl)cc2n1C(=O)c1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C15H9Cl2N3O3/c1-8-18-13-11(7-10(16)12(17)14(13)20(22)23)19(8)15(21)9-5-3-2-4-6-9/h2-7H,1H3
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n/an/a 96n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma...

J Med Chem 59: 1140-8 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50150042
PNG
(CHEMBL3770193)
Show SMILES Cc1nc2c(c(Cl)c(Cl)cc2n1Cc1ccc(C=O)cc1)[N+]([O-])=O
Show InChI InChI=1S/C16H11Cl2N3O3/c1-9-19-15-13(6-12(17)14(18)16(15)21(23)24)20(9)7-10-2-4-11(8-22)5-3-10/h2-6,8H,7H2,1H3
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n/an/a 133n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma...

J Med Chem 59: 1140-8 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50236122
PNG
(CHEMBL4078660)
Show SMILES C1CCc2c(C1)scc2-c1nn2c(nnc2s1)-c1ccco1
Show InChI InChI=1S/C15H12N4OS2/c1-2-6-12-9(4-1)10(8-21-12)14-18-19-13(11-5-3-7-20-11)16-17-15(19)22-14/h3,5,7-8H,1-2,4,6H2
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n/an/a 144n/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))		BDBM50236110
PNG
(CHEMBL4086793)
Show SMILES Brc1ccc(cc1)-c1nn2c(nnc2s1)-c1ccccn1
Show InChI InChI=1S/C14H8BrN5S/c15-10-6-4-9(5-7-10)13-19-20-12(17-18-14(20)21-13)11-3-1-2-8-16-11/h1-8H
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n/an/a 164n/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
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50150037
PNG
(CHEMBL3770701)
Show SMILES Cc1nc2c(c(Cl)c(Cl)cc2n1Cc1ccc(cc1)C#N)[N+]([O-])=O
Show InChI InChI=1S/C16H10Cl2N4O2/c1-9-20-15-13(6-12(17)14(18)16(15)22(23)24)21(9)8-11-4-2-10(7-19)3-5-11/h2-6H,8H2,1H3
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Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma...

J Med Chem 59: 1140-8 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50239511
PNG
(CHEMBL4065129)
Show SMILES Cc1ccccc1S(=O)(=O)N1CCN(CC1)c1ccc(nn1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C23H25N5O3S/c1-18-7-5-6-10-21(18)32(30,31)28-15-13-27(14-16-28)22-12-11-20(25-26-22)23(29)24-17-19-8-3-2-4-9-19/h2-12H,13-17H2,1H3,(H,24,29)
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Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human full length N-terminal His-tagged dCTPase expressed in Escherichia coli BL21(DE3) using dCTP as substrate by HTS-based malachite ...

J Med Chem 60: 4279-4292 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00182
BindingDB Entry DOI: 10.7270/Q22N54F5
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50236124
PNG
(CHEMBL4086506)
Show SMILES c1csc(c1)-c1nnc2sc(nn12)-c1cnccn1
Show InChI InChI=1S/C11H6N6S2/c1-2-8(18-5-1)9-14-15-11-17(9)16-10(19-11)7-6-12-3-4-13-7/h1-6H
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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))		BDBM50236128
PNG
(CHEMBL4065061)
Show SMILES c1coc(c1)-c1nnc2sc(nn12)-c1ccc2ccccc2n1
Show InChI InChI=1S/C16H9N5OS/c1-2-5-11-10(4-1)7-8-12(17-11)15-20-21-14(13-6-3-9-22-13)18-19-16(21)23-15/h1-9H
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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
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50150046
PNG
(CHEMBL3770766)
Show SMILES Cc1nc2c(c(Cl)c(Cl)cc2n1Cc1ccc(Cl)nc1)[N+]([O-])=O
Show InChI InChI=1S/C14H9Cl3N4O2/c1-7-19-13-10(4-9(15)12(17)14(13)21(22)23)20(7)6-8-2-3-11(16)18-5-8/h2-5H,6H2,1H3
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Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma...

J Med Chem 59: 1140-8 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50236102
PNG
(CHEMBL4095068)
Show SMILES C1Oc2ccc(cc2O1)-c1nn2c(nnc2s1)-c1ccccn1
Show InChI InChI=1S/C15H9N5O2S/c1-2-6-16-10(3-1)13-17-18-15-20(13)19-14(23-15)9-4-5-11-12(7-9)22-8-21-11/h1-7H,8H2
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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
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50150047
PNG
(CHEMBL3770307)
Show SMILES Cc1n[nH]c(C)c1CCn1c(C)nc2c(c(Cl)c(Cl)cc12)[N+]([O-])=O
Show InChI InChI=1S/C15H15Cl2N5O2/c1-7-10(8(2)20-19-7)4-5-21-9(3)18-14-12(21)6-11(16)13(17)15(14)22(23)24/h6H,4-5H2,1-3H3,(H,19,20)
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Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma...

J Med Chem 59: 1140-8 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50236111
PNG
(CHEMBL4104690)
Show SMILES Clc1ccc(cc1)-c1nn2c(nnc2s1)-c1ccccn1
Show InChI InChI=1S/C14H8ClN5S/c15-10-6-4-9(5-7-10)13-19-20-12(17-18-14(20)21-13)11-3-1-2-8-16-11/h1-8H
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n/an/a 204n/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
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50236094
PNG
(CHEMBL4102676)
Show SMILES c1ccc(nc1)-c1nnc2sc(nn12)-c1cccc2ccccc12
Show InChI InChI=1S/C18H11N5S/c1-2-8-13-12(6-1)7-5-9-14(13)17-22-23-16(20-21-18(23)24-17)15-10-3-4-11-19-15/h1-11H
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n/an/a 204n/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
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50150117
PNG
(CHEMBL3771117)
Show SMILES Cc1nc2c(c(Cl)c(Cl)cc2n1CCc1ccc(cc1)B(O)O)[N+]([O-])=O
Show InChI InChI=1S/C16H14BCl2N3O4/c1-9-20-15-13(8-12(18)14(19)16(15)22(25)26)21(9)7-6-10-2-4-11(5-3-10)17(23)24/h2-5,8,23-24H,6-7H2,1H3
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n/an/a 205n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma...

J Med Chem 59: 1140-8 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50150113
PNG
(CHEMBL3771148)
Show SMILES OB(O)c1ccc(Cn2c(nc3c(cccc23)[N+]([O-])=O)C(F)(F)F)cc1
Show InChI InChI=1S/C15H11BF3N3O4/c17-15(18,19)14-20-13-11(2-1-3-12(13)22(25)26)21(14)8-9-4-6-10(7-5-9)16(23)24/h1-7,23-24H,8H2
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n/an/a 206n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma...

J Med Chem 59: 1140-8 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50236091
PNG
(CHEMBL4066177)
Show SMILES COc1ccc(cc1)-c1nn2c(nnc2s1)-c1ccccc1F
Show InChI InChI=1S/C16H11FN4OS/c1-22-11-8-6-10(7-9-11)15-20-21-14(18-19-16(21)23-15)12-4-2-3-5-13(12)17/h2-9H,1H3
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n/an/a 208n/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
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50236097
PNG
(CHEMBL4069727)
Show SMILES Clc1ccc(\C=C\Cc2nn3c(nnc3s2)-c2ccccn2)cc1
Show InChI InChI=1S/C17H12ClN5S/c18-13-9-7-12(8-10-13)4-3-6-15-22-23-16(20-21-17(23)24-15)14-5-1-2-11-19-14/h1-5,7-11H,6H2/b4-3+
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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
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50236104
PNG
(CHEMBL4087381)
Show SMILES Cc1ccc(cc1C)-c1nn2c(nnc2s1)-c1ccccn1
Show InChI InChI=1S/C16H13N5S/c1-10-6-7-12(9-11(10)2)15-20-21-14(18-19-16(21)22-15)13-5-3-4-8-17-13/h3-9H,1-2H3
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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
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50236120
PNG
(CHEMBL4078004)
Show SMILES c1ccc(nc1)-c1nnc2sc(nn12)-c1cccnc1
Show InChI InChI=1S/C13H8N6S/c1-2-7-15-10(5-1)11-16-17-13-19(11)18-12(20-13)9-4-3-6-14-8-9/h1-8H
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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))		BDBM50150045
PNG
(CHEMBL3770961)
Show SMILES Cc1nc(Cn2c(C)nc3c(c(Cl)c(Cl)cc23)[N+]([O-])=O)cs1
Show InChI InChI=1S/C13H10Cl2N4O2S/c1-6-16-12-10(3-9(14)11(15)13(12)19(20)21)18(6)4-8-5-22-7(2)17-8/h3,5H,4H2,1-2H3
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Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma...

J Med Chem 59: 1140-8 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50424783
PNG
(CHEMBL2315104)
Show SMILES FC(F)(F)c1ccccc1C(=O)N1CCN(CC1)c1ccc(nn1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C24H22F3N5O2/c25-24(26,27)19-9-5-4-8-18(19)23(34)32-14-12-31(13-15-32)21-11-10-20(29-30-21)22(33)28-16-17-6-2-1-3-7-17/h1-11H,12-16H2,(H,28,33)
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Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human full length N-terminal His-tagged dCTPase expressed in Escherichia coli BL21(DE3) using dCTP as substrate by HTS-based malachite ...

J Med Chem 60: 4279-4292 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00182
BindingDB Entry DOI: 10.7270/Q22N54F5
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50150095
PNG
(CHEMBL3769502)
Show SMILES Cc1nc2cc(Cl)c(Cl)cc2n1Cc1ccc(cc1)B(O)O
Show InChI InChI=1S/C15H13BCl2N2O2/c1-9-19-14-6-12(17)13(18)7-15(14)20(9)8-10-2-4-11(5-3-10)16(21)22/h2-7,21-22H,8H2,1H3
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Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma...

J Med Chem 59: 1140-8 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ
More data for this
Ligand-Target Pair
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