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PubMed code 26771665

Compile data set for download or QSAR
Found 41 hits of Enzyme Inhibition Constant Data   
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))		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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n/an/a 19n/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))		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))		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))		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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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))		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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n/an/a 57n/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))		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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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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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))		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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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))		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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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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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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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))		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))		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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n/an/a 185n/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))		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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n/an/a 190n/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))		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))		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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n/an/a 240n/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))		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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n/an/a 248n/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))		BDBM50150116
PNG
(CHEMBL3771173)
Show SMILES CC(c1ccccc1)n1c(C)nc2c(c(C)c(C)cc12)[N+]([O-])=O
Show InChI InChI=1S/C18H19N3O2/c1-11-10-16-17(18(12(11)2)21(22)23)19-14(4)20(16)13(3)15-8-6-5-7-9-15/h5-10,13H,1-4H3
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n/an/a 250n/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))		BDBM50150048
PNG
(CHEMBL3770506)
Show SMILES Cc1nc2c(c(Cl)c(Cl)cc2n1Cc1ccc(cc1)-n1cccc1)[N+]([O-])=O
Show InChI InChI=1S/C19H14Cl2N4O2/c1-12-22-18-16(10-15(20)17(21)19(18)25(26)27)24(12)11-13-4-6-14(7-5-13)23-8-2-3-9-23/h2-10H,11H2,1H3
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n/an/a 331n/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))		BDBM50150118
PNG
(CHEMBL3770101)
Show SMILES Cc1nc2c(c(F)c(F)cc2n1Cc1ccc(cc1)B(O)O)[N+]([O-])=O
Show InChI InChI=1S/C15H12BF2N3O4/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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n/an/a 529n/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))		BDBM50150034
PNG
(CHEMBL3769621)
Show SMILES COc1ccc(Cn2c(C)nc3c(cccc23)[N+]([O-])=O)cc1
Show InChI InChI=1S/C16H15N3O3/c1-11-17-16-14(4-3-5-15(16)19(20)21)18(11)10-12-6-8-13(22-2)9-7-12/h3-9H,10H2,1-2H3
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n/an/a 1.45E+3n/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
Cytochrome P450 2C9


(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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n/an/a 1.72E+3n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) using diclofenac as substrate preincubated for 10 mins followed by NADPH addition by LC/MS/MS analysis

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
Cytochrome P450 2C19


(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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n/an/a 2.93E+3n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin) using mephenytoin as substrate preincubated for 10 mins followed by NADPH addition by LC/MS/MS analysis

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))		BDBM50150032
PNG
(CHEMBL3770315)
Show SMILES COc1ccc(Cn2c(C)nc3cc(Cl)c(Cl)cc23)cc1
Show InChI InChI=1S/C16H14Cl2N2O/c1-10-19-15-7-13(17)14(18)8-16(15)20(10)9-11-3-5-12(21-2)6-4-11/h3-8H,9H2,1-2H3
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n/an/a 1.20E+4n/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
Cytochrome P450 2D6


(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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n/an/a 1.68E+4n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin) using bufuralol as substrate preincubated for 10 mins followed by NADPH addition by LC/MS/MS analysis

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
Cytochrome P450 3A4


(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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n/an/a 2.19E+4n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using testostrone as substrate preincubated for 10 mins followed by NADPH addition by LC/MS/MS analysis

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))		BDBM50150031
PNG
(CHEMBL3769767)
Show SMILES COc1ccc(Cn2c(C)nc3cc(C)c(C)cc23)cc1
Show InChI InChI=1S/C18H20N2O/c1-12-9-17-18(10-13(12)2)20(14(3)19-17)11-15-5-7-16(21-4)8-6-15/h5-10H,11H2,1-4H3
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n/an/a 2.20E+4n/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
Cytochrome P450 3A4


(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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n/an/a 2.81E+4n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) using midazolam as substrate preincubated for 10 mins followed by NADPH addition by LC/MS/MS analysis

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))		BDBM50241049
PNG
(CHEMBL463763 | Triptolide, 1 | triptolide)
Show SMILES CC(C)[C@]12O[C@H]1[C@@H]1O[C@]11[C@]3(O[C@H]3C[C@H]3C4=C(CC[C@]13C)C(=O)OC4)[C@@H]2O |r,c:17|
Show InChI InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1
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n/an/a 3.09E+4n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DCTPP1 expressed in Escherichia coli BL21 Star (DE3) using dCTP as substrate by PPiLight assay

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		3D
3D Structure (crystal)
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50150027
PNG
(CHEMBL1945696)
Show SMILES COc1ccc(Cn2cnc3ccccc23)cc1
Show InChI InChI=1S/C15H14N2O/c1-18-13-8-6-12(7-9-13)10-17-11-16-14-4-2-3-5-15(14)17/h2-9,11H,10H2,1H3
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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 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))		BDBM50150029
PNG
(CHEMBL3770495)
Show SMILES COc1ccc(Cn2cnc3cc(C)c(C)cc23)cc1
Show InChI InChI=1S/C17H18N2O/c1-12-8-16-17(9-13(12)2)19(11-18-16)10-14-4-6-15(20-3)7-5-14/h4-9,11H,10H2,1-3H3
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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 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))		BDBM50150030
PNG
(CHEMBL3770720)
Show SMILES COc1ccc(Cn2c(C)nc3ccccc23)cc1
Show InChI InChI=1S/C16H16N2O/c1-12-17-15-5-3-4-6-16(15)18(12)11-13-7-9-14(19-2)10-8-13/h3-10H,11H2,1-2H3
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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 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
Cytochrome P450 1A2


(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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n/an/a 3.77E+5n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin) using phenacetin as substrate preincubated for 10 mins followed by NADPH addition by LC/MS/MS analysis

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
* indicates data uncertainty>20%