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Compile Data Set for Download or QSAR

Found 71 hits with Last Name = 'jensen' and Initial = 'aj'   
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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n/an/a 34n/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))		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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n/an/a 41n/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))		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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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))		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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n/an/a 47n/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))		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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n/an/a 49n/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))		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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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))		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))		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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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))		BDBM50260234
PNG
(CHEMBL4060941)
Show SMILES CCCc1c(C)[nH]c2c(c(C)nn2c1=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C17H18ClN3O/c1-4-5-14-10(2)19-16-15(11(3)20-21(16)17(14)22)12-6-8-13(18)9-7-12/h6-9,19H,4-5H2,1-3H3
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Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human dCTPase at by microtiter plate-adapted malachite green assay

Bioorg Med Chem Lett 27: 3219-3225 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.039
BindingDB Entry DOI: 10.7270/Q29K4DPQ
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))		BDBM50260217
PNG
(CHEMBL4062129)
Show SMILES Cc1c(C)n2c(nc3n(C)c(=O)[nH]c(=O)c23)n1Cc1ccc(C)cc1
Show InChI InChI=1S/C18H19N5O2/c1-10-5-7-13(8-6-10)9-22-11(2)12(3)23-14-15(19-17(22)23)21(4)18(25)20-16(14)24/h5-8H,9H2,1-4H3,(H,20,24,25)
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n/an/a 200n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin

Bioorg Med Chem Lett 27: 3219-3225 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.039
BindingDB Entry DOI: 10.7270/Q29K4DPQ
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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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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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))		BDBM50260241
PNG
(CHEMBL4080636)
Show SMILES Cn1c(nc2onc(-c3ccccc3Cl)c2c1=O)-c1ccc(CN2CCCC2)cc1
Show InChI InChI=1S/C23H21ClN4O2/c1-27-21(16-10-8-15(9-11-16)14-28-12-4-5-13-28)25-22-19(23(27)29)20(26-30-22)17-6-2-3-7-18(17)24/h2-3,6-11H,4-5,12-14H2,1H3
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n/an/a 280n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibitory activity against binding of Fibrinogen to thrombocyte alpha IIb beta-3 integrin

Bioorg Med Chem Lett 27: 3219-3225 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.039
BindingDB Entry DOI: 10.7270/Q29K4DPQ
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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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))		BDBM50260232
PNG
(CHEMBL4096415)
Show SMILES Cc1nc(=O)c(c(C)n1-c1cccc(Br)c1)-c1ccccc1
Show InChI InChI=1S/C18H15BrN2O/c1-12-17(14-7-4-3-5-8-14)18(22)20-13(2)21(12)16-10-6-9-15(19)11-16/h3-11H,1-2H3
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n/an/a 370n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin

Bioorg Med Chem Lett 27: 3219-3225 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.039
BindingDB Entry DOI: 10.7270/Q29K4DPQ
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50260231
PNG
(CHEMBL4089123)
Show SMILES CCCCc1c(C)[nH]c2c(c(C)nn2c1=O)-c1ccccc1
Show InChI InChI=1S/C18H21N3O/c1-4-5-11-15-12(2)19-17-16(14-9-7-6-8-10-14)13(3)20-21(17)18(15)22/h6-10,19H,4-5,11H2,1-3H3
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Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin

Bioorg Med Chem Lett 27: 3219-3225 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.039
BindingDB Entry DOI: 10.7270/Q29K4DPQ
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))		BDBM50260237
PNG
(CHEMBL4061348)
Show SMILES Cc1ccccc1C(=O)Nc1cnc2sc3CCCCc3n2c1=O
Show InChI InChI=1S/C18H17N3O2S/c1-11-6-2-3-7-12(11)16(22)20-13-10-19-18-21(17(13)23)14-8-4-5-9-15(14)24-18/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,20,22)
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Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human dCTPase at by microtiter plate-adapted malachite green assay

Bioorg Med Chem Lett 27: 3219-3225 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.039
BindingDB Entry DOI: 10.7270/Q29K4DPQ
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50260216
PNG
(CHEMBL4066911)
Show SMILES Cc1nn2c([nH]c(C)c(Cl)c2=O)c1-c1ccccc1
Show InChI InChI=1S/C14H12ClN3O/c1-8-11(10-6-4-3-5-7-10)13-16-9(2)12(15)14(19)18(13)17-8/h3-7,16H,1-2H3
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Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human dCTPase at by microtiter plate-adapted malachite green assay

Bioorg Med Chem Lett 27: 3219-3225 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.039
BindingDB Entry DOI: 10.7270/Q29K4DPQ
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50260230
PNG
(CHEMBL1701908)
Show SMILES CCCCc1c(C)[nH]c2c(c(C)nn2c1=O)-c1ccc(OC)cc1
Show InChI InChI=1S/C19H23N3O2/c1-5-6-7-16-12(2)20-18-17(13(3)21-22(18)19(16)23)14-8-10-15(24-4)11-9-14/h8-11,20H,5-7H2,1-4H3
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n/an/a 730n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X

Bioorg Med Chem Lett 27: 3219-3225 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.039
BindingDB Entry DOI: 10.7270/Q29K4DPQ
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50260224
PNG
(CHEMBL4071635)
Show SMILES Cn1c(cc2onc(-c3cccnc3)c2c1=O)-c1ccc(CN2CCCC2)cc1
Show InChI InChI=1S/C23H22N4O2/c1-26-19(17-8-6-16(7-9-17)15-27-11-2-3-12-27)13-20-21(23(26)28)22(25-29-20)18-5-4-10-24-14-18/h4-10,13-14H,2-3,11-12,15H2,1H3
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n/an/a 850n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin

Bioorg Med Chem Lett 27: 3219-3225 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.039
BindingDB Entry DOI: 10.7270/Q29K4DPQ
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50260221
PNG
(CHEMBL4079708)
Show SMILES Cn1c(cc2onc(-c3ccccc3)c2c1=O)-c1ccc(CN2C(=O)CCC2=O)cc1
Show InChI InChI=1S/C24H19N3O4/c1-26-18(16-9-7-15(8-10-16)14-27-20(28)11-12-21(27)29)13-19-22(24(26)30)23(25-31-19)17-5-3-2-4-6-17/h2-10,13H,11-12,14H2,1H3
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n/an/a 890n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin

Bioorg Med Chem Lett 27: 3219-3225 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.039
BindingDB Entry DOI: 10.7270/Q29K4DPQ
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50371210
PNG
(CHEMBL247879)
Show SMILES CN(C)Cc1ccc(cc1)-c1cc2onc(-c3ccccc3)c2c(=O)n1C
Show InChI InChI=1S/C22H21N3O2/c1-24(2)14-15-9-11-16(12-10-15)18-13-19-20(22(26)25(18)3)21(23-27-19)17-7-5-4-6-8-17/h4-13H,14H2,1-3H3
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Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X

Bioorg Med Chem Lett 27: 3219-3225 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.039
BindingDB Entry DOI: 10.7270/Q29K4DPQ
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50260233
PNG
(CHEMBL1492375)
Show SMILES Oc1ccnc(SCC(=O)N2CCOCC2)n1
Show InChI InChI=1S/C10H13N3O3S/c14-8-1-2-11-10(12-8)17-7-9(15)13-3-5-16-6-4-13/h1-2H,3-7H2,(H,11,12,14)
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n/an/a 920n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin

Bioorg Med Chem Lett 27: 3219-3225 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.039
BindingDB Entry DOI: 10.7270/Q29K4DPQ
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50260235
PNG
(CHEMBL1317843)
Show SMILES COc1ccc(cc1)-c1c(C)nn2c1[nH]c1CCCCc1c2=O
Show InChI InChI=1S/C18H19N3O2/c1-11-16(12-7-9-13(23-2)10-8-12)17-19-15-6-4-3-5-14(15)18(22)21(17)20-11/h7-10,19H,3-6H2,1-2H3
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n/an/a 1.10E+3n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human dCTPase at by microtiter plate-adapted malachite green assay

Bioorg Med Chem Lett 27: 3219-3225 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.039
BindingDB Entry DOI: 10.7270/Q29K4DPQ
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50260215
PNG
(CHEMBL3717926 | US10953012, Example 16)
Show SMILES COc1ccccc1-c1cc(=O)n2nc(C)c(-c3ccccc3)c2[nH]1
Show InChI InChI=1S/C20H17N3O2/c1-13-19(14-8-4-3-5-9-14)20-21-16(12-18(24)23(20)22-13)15-10-6-7-11-17(15)25-2/h3-12,21H,1-2H3
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n/an/a 1.10E+3n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human dCTPase at by microtiter plate-adapted malachite green assay

Bioorg Med Chem Lett 27: 3219-3225 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.039
BindingDB Entry DOI: 10.7270/Q29K4DPQ
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50260239
PNG
(CHEMBL4068934)
Show SMILES Cn1c(cc2onc(-c3ccccc3)c2c1=O)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C24H23N3O3/c1-26-20(18-9-7-17(8-10-18)16-27-11-13-29-14-12-27)15-21-22(24(26)28)23(25-30-21)19-5-3-2-4-6-19/h2-10,15H,11-14,16H2,1H3
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n/an/a 1.20E+3n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X

Bioorg Med Chem Lett 27: 3219-3225 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.039
BindingDB Entry DOI: 10.7270/Q29K4DPQ
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50260218
PNG
(CHEMBL4077916)
Show SMILES CCCCc1nn2c(ncc(NC(=O)c3ccccc3Cl)c2=O)s1
Show InChI InChI=1S/C16H15ClN4O2S/c1-2-3-8-13-20-21-15(23)12(9-18-16(21)24-13)19-14(22)10-6-4-5-7-11(10)17/h4-7,9H,2-3,8H2,1H3,(H,19,22)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibitory activity against binding of Fibrinogen to thrombocyte alpha IIb beta-3 integrin

Bioorg Med Chem Lett 27: 3219-3225 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.039
BindingDB Entry DOI: 10.7270/Q29K4DPQ
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50371205
PNG
(CHEMBL393713)
Show SMILES CN1CCN(Cc2ccc(cc2)-c2cc3onc(-c4ccccc4)c3c(=O)n2C)CC1
Show InChI InChI=1S/C25H26N4O2/c1-27-12-14-29(15-13-27)17-18-8-10-19(11-9-18)21-16-22-23(25(30)28(21)2)24(26-31-22)20-6-4-3-5-7-20/h3-11,16H,12-15,17H2,1-2H3
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n/an/a 1.40E+3n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibitory activity against binding of Fibrinogen to thrombocyte alpha IIb beta-3 integrin

Bioorg Med Chem Lett 27: 3219-3225 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.039
BindingDB Entry DOI: 10.7270/Q29K4DPQ
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50260220
PNG
(CHEMBL4099630)
Show SMILES CC(NC(=O)c1cnc2sc(C)c(C)n2c1=O)c1ccccc1
Show InChI InChI=1S/C17H17N3O2S/c1-10(13-7-5-4-6-8-13)19-15(21)14-9-18-17-20(16(14)22)11(2)12(3)23-17/h4-10H,1-3H3,(H,19,21)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human dCTPase at by microtiter plate-adapted malachite green assay

Bioorg Med Chem Lett 27: 3219-3225 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.039
BindingDB Entry DOI: 10.7270/Q29K4DPQ
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
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50260236
PNG
(CHEMBL4077882)
Show SMILES COCCn1c(=O)n(C)c2nc3n(Cc4ccccc4)c(C)cn3c2c1=O
Show InChI InChI=1S/C19H21N5O3/c1-13-11-24-15-16(21(2)19(26)22(17(15)25)9-10-27-3)20-18(24)23(13)12-14-7-5-4-6-8-14/h4-8,11H,9-10,12H2,1-3H3
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n/an/a 1.50E+3n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibitory activity against Coagulation factor X

Bioorg Med Chem Lett 27: 3219-3225 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.039
BindingDB Entry DOI: 10.7270/Q29K4DPQ
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50260222
PNG
(CHEMBL4097740)
Show SMILES Cn1c(cc2onc(-c3ccccc3)c2c1=O)-c1ccc(CN2CCCC2)cc1
Show InChI InChI=1S/C24H23N3O2/c1-26-20(18-11-9-17(10-12-18)16-27-13-5-6-14-27)15-21-22(24(26)28)23(25-29-21)19-7-3-2-4-8-19/h2-4,7-12,15H,5-6,13-14,16H2,1H3
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n/an/a 1.50E+3n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibitory activity against binding of Fibrinogen to thrombocyte alpha IIb beta-3 integrin

Bioorg Med Chem Lett 27: 3219-3225 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.039
BindingDB Entry DOI: 10.7270/Q29K4DPQ
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


(Homo sapiens (Human))		BDBM50260226
PNG
(CHEMBL4097159)
Show SMILES Cn1c(cc2onc(-c3ccccc3Cl)c2c1=O)-c1ccc(CN2CCCC2)cc1
Show InChI InChI=1S/C24H22ClN3O2/c1-27-20(17-10-8-16(9-11-17)15-28-12-4-5-13-28)14-21-22(24(27)29)23(26-30-21)18-6-2-3-7-19(18)25/h2-3,6-11,14H,4-5,12-13,15H2,1H3
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n/an/a 1.60E+3n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of full-length recombinant human dCTPase at by microtiter plate-adapted malachite green assay

Bioorg Med Chem Lett 27: 3219-3225 (2017)


Article DOI: 10.1016/j.bmcl.2017.06.039
BindingDB Entry DOI: 10.7270/Q29K4DPQ
More data for this
Ligand-Target Pair
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