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PubMed code 28508636

Compile data set for download or QSAR
Found 30 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))		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))		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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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))		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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n/an/a 34n/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))		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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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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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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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))		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))		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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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))		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))		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))		BDBM50239527
PNG
(CHEMBL4086571)
Show SMILES FC(F)(F)c1ccccc1S(=O)(=O)N1CCN(CC1)c1ccc(nn1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C23H22F3N5O3S/c24-23(25,26)18-8-4-5-9-20(18)35(33,34)31-14-12-30(13-15-31)21-11-10-19(28-29-21)22(32)27-16-17-6-2-1-3-7-17/h1-11H,12-16H2,(H,27,32)
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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))		BDBM50239524
PNG
(CHEMBL4092758)
Show SMILES Cc1ccccc1S(=O)(=O)N1CCN(CC1)c1ccc(nn1)C(=O)CCc1ccc(F)cc1
Show InChI InChI=1S/C24H25FN4O3S/c1-18-4-2-3-5-23(18)33(31,32)29-16-14-28(15-17-29)24-13-11-21(26-27-24)22(30)12-8-19-6-9-20(25)10-7-19/h2-7,9-11,13H,8,12,14-17H2,1H3
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n/an/a 258n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Binding affinity to Opioid receptor mu 1 in rat brain using [3H]-NAL as radioligand

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))		BDBM50239528
PNG
(CHEMBL4080038)
Show SMILES OC1CCN(CC1)c1ccccc1S(=O)(=O)N1CCN(CC1)c1ccc(nn1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C27H32N6O4S/c34-22-12-14-31(15-13-22)24-8-4-5-9-25(24)38(36,37)33-18-16-32(17-19-33)26-11-10-23(29-30-26)27(35)28-20-21-6-2-1-3-7-21/h1-11,22,34H,12-20H2,(H,28,35)
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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))		BDBM50239512
PNG
(CHEMBL4069309)
Show SMILES Fc1ccccc1S(=O)(=O)N1CCN(CC1)c1ccc(nn1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C22H22FN5O3S/c23-18-8-4-5-9-20(18)32(30,31)28-14-12-27(13-15-28)21-11-10-19(25-26-21)22(29)24-16-17-6-2-1-3-7-17/h1-11H,12-16H2,(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))		BDBM50239513
PNG
(CHEMBL4090348)
Show SMILES CN(C)c1ccccc1S(=O)(=O)N1CCN(CC1)c1ccc(nn1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C24H28N6O3S/c1-28(2)21-10-6-7-11-22(21)34(32,33)30-16-14-29(15-17-30)23-13-12-20(26-27-23)24(31)25-18-19-8-4-3-5-9-19/h3-13H,14-18H2,1-2H3,(H,25,31)
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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))		BDBM50239521
PNG
(CHEMBL4084024)
Show SMILES Cc1ccccc1S(=O)(=O)C1CCN(CC1)c1ccc(nn1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C24H26N4O3S/c1-18-7-5-6-10-22(18)32(30,31)20-13-15-28(16-14-20)23-12-11-21(26-27-23)24(29)25-17-19-8-3-2-4-9-19/h2-12,20H,13-17H2,1H3,(H,25,29)
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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
Stearoyl-CoA desaturase


(Homo sapiens (Human))		BDBM50371060
PNG
(CHEMBL226646)
Show SMILES Cc1nnc(o1)-c1ccc(nn1)N1CCC(CC1)Oc1cc(F)ccc1Cl
Show InChI InChI=1S/C18H17ClFN5O2/c1-11-21-24-18(26-11)15-4-5-17(23-22-15)25-8-6-13(7-9-25)27-16-10-12(20)2-3-14(16)19/h2-5,10,13H,6-9H2,1H3
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n/an/a 670n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in human HepG2 cells assessed as ratio of cellular protein product over substrate after 72 hrs

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
Stearoyl-CoA desaturase


(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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n/an/a 750n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Binding affinity to adenosine A1 receptor of rat brain membranes without NaCl by inhibition of [125-I]-labeled aminobenzyl adenosine binding

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))		BDBM50239520
PNG
(CHEMBL4070933)
Show SMILES Cc1ccccc1[S+]([O-])C1CCN(CC1)c1ccc(nn1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C24H26N4O2S/c1-18-7-5-6-10-22(18)31(30)20-13-15-28(16-14-20)23-12-11-21(26-27-23)24(29)25-17-19-8-3-2-4-9-19/h2-12,20H,13-17H2,1H3,(H,25,29)
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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 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))		BDBM50239531
PNG
(CHEMBL4062310)
Show SMILES Cc1ccccc1S(=O)(=O)N1CC2CC1CN2c1ccc(nn1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C24H25N5O3S/c1-17-7-5-6-10-22(17)33(31,32)29-16-19-13-20(29)15-28(19)23-12-11-21(26-27-23)24(30)25-14-18-8-3-2-4-9-18/h2-12,19-20H,13-16H2,1H3,(H,25,30)
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n/an/a 1.70E+3n/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))		BDBM50304937
PNG
(CHEMBL591796 | N-phenethyl-6-(4-(2-(trifluoromethy...)
Show SMILES FC(F)(F)c1ccccc1C(=O)N1CCN(CC1)c1ccc(nn1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C25H24F3N5O2/c26-25(27,28)20-9-5-4-8-19(20)24(35)33-16-14-32(15-17-33)22-11-10-21(30-31-22)23(34)29-13-12-18-6-2-1-3-7-18/h1-11H,12-17H2,(H,29,34)
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n/an/a 2.80E+3n/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))		BDBM50239522
PNG
(CHEMBL4073664)
Show SMILES Cc1ccccc1S(=O)(=O)N1CCCN(CC1)c1ccc(nn1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C24H27N5O3S/c1-19-8-5-6-11-22(19)33(31,32)29-15-7-14-28(16-17-29)23-13-12-21(26-27-23)24(30)25-18-20-9-3-2-4-10-20/h2-6,8-13H,7,14-18H2,1H3,(H,25,30)
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n/an/a 3.20E+3n/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))		BDBM50239532
PNG
(CHEMBL4065076)
Show SMILES Cc1ccccc1S(=O)(=O)N1CCN(CC1)c1ccc(nn1)S(=O)(=O)CCc1ccccc1
Show InChI InChI=1S/C23H26N4O4S2/c1-19-7-5-6-10-21(19)33(30,31)27-16-14-26(15-17-27)22-11-12-23(25-24-22)32(28,29)18-13-20-8-3-2-4-9-20/h2-12H,13-18H2,1H3
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n/an/a>1.00E+4n/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))		BDBM50239525
PNG
(CHEMBL4102948)
Show SMILES Cc1ccccc1S(=O)(=O)N1CCN(CC1)c1ccc(nn1)C(CO)(CO)CCc1ccc(F)cc1
Show InChI InChI=1S/C26H31FN4O4S/c1-20-4-2-3-5-23(20)36(34,35)31-16-14-30(15-17-31)25-11-10-24(28-29-25)26(18-32,19-33)13-12-21-6-8-22(27)9-7-21/h2-11,32-33H,12-19H2,1H3
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n/an/a>1.00E+4n/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))		BDBM50239533
PNG
(CHEMBL4078027)
Show SMILES Cc1ccccc1S(=O)(=O)N1CCN(CC1)c1ccc(nn1)C(=C)CCc1ccc(F)cc1
Show InChI InChI=1S/C25H27FN4O2S/c1-19(7-8-21-9-11-22(26)12-10-21)23-13-14-25(28-27-23)29-15-17-30(18-16-29)33(31,32)24-6-4-3-5-20(24)2/h3-6,9-14H,1,7-8,15-18H2,2H3
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n/an/a>1.00E+4n/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))		BDBM50239523
PNG
(CHEMBL4100482)
Show SMILES Cc1ccccc1S(=O)(=O)N1CCN(CC1)c1ccc(CNCc2ccccc2)nn1
Show InChI InChI=1S/C23H27N5O2S/c1-19-7-5-6-10-22(19)31(29,30)28-15-13-27(14-16-28)23-12-11-21(25-26-23)18-24-17-20-8-3-2-4-9-20/h2-12,24H,13-18H2,1H3
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n/an/a>1.00E+4n/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))		BDBM50239526
PNG
(CHEMBL4085001)
Show SMILES Cc1ccccc1S(=O)(=O)N1CCN(CC1)c1ccc(nn1)C1(CCc2ccc(F)cc2)COC1
Show InChI InChI=1S/C26H29FN4O3S/c1-20-4-2-3-5-23(20)35(32,33)31-16-14-30(15-17-31)25-11-10-24(28-29-25)26(18-34-19-26)13-12-21-6-8-22(27)9-7-21/h2-11H,12-19H2,1H3
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n/an/a>1.00E+4n/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))		BDBM50424784
PNG
(CHEMBL2315103)
Show SMILES FC(F)(F)c1ccccc1C(=O)N1CCN(CC1)c1ccc(nn1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C23H20F3N5O2/c24-23(25,26)18-9-5-4-8-17(18)22(33)31-14-12-30(13-15-31)20-11-10-19(28-29-20)21(32)27-16-6-2-1-3-7-16/h1-11H,12-15H2,(H,27,32)
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n/an/a>1.00E+4n/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
Stearoyl-CoA desaturase


(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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n/an/a 1.97E+4n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in human HepG2 cells assessed as ratio of cellular protein product over substrate after 72 hrs

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))		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 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		3D
3D Structure (crystal)
* indicates data uncertainty>20%