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Compile Data Set for Download or QSAR

Found 263 hits with Last Name = 'helleday' and Initial = 't'   
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
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial


(Homo sapiens (Human))		BDBM581306
PNG
((2S)-2-[(5-{[(2,4-diamino-6-oxo- 1,6-dihydropyrimi...)
Show SMILES Nc1nc(N)c(NC(=O)Nc2cnc(C(=O)N[C@@H](CCc3nnn[nH]3)C(O)=O)c(F)c2)c(=O)[nH]1 |r|
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
To determine the IC50 value of a compound, an 11-concentration dose-response curve with 3-fold difference in concentration between assay points was g...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2P84GRR
More data for this
Ligand-Target Pair
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial


(Homo sapiens (Human))		BDBM581300
PNG
((2S)-2-[(6-cyclopropoxy-5-{[(2,4- diamino-6-oxo-1,...)
Show SMILES Nc1nc(N)c(NC(=O)Nc2ccc(nc2OC2CC2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(=O)[nH]1 |r|
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TBA

Assay Description
To determine the IC50 value of a compound, an 11-concentration dose-response curve with 3-fold difference in concentration between assay points was g...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2P84GRR
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM27533
PNG
(4-(3-(1,4-diazepane-1-carbonyl)-4-fluorobenzyl)pht...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCCNCC1
Show InChI InChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)
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n/an/a 3.40n/an/an/an/an/an/a



Institutet

Curated by ChEMBL


Assay Description
Inhibition of human PARP1

J Med Chem 52: 3108-11 (2009)


Article DOI: 10.1021/jm900052j
BindingDB Entry DOI: 10.7270/Q2B56JNV
More data for this
Ligand-Target Pair
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial


(Homo sapiens (Human))		BDBM581317
PNG
((2S)-2-[(5-{[(2,4-diamino-6-oxo- 1,6-dihydropyrimi...)
Show SMILES Nc1nc(N)c(NC(=O)Nc2cnc(C(=O)N[C@@H](Cc3ccccc3)C(O)=O)c(F)c2)c(=O)[nH]1 |r|
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TBA

Assay Description
To determine the IC50 value of a compound, an 11-concentration dose-response curve with 3-fold difference in concentration between assay points was g...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2P84GRR
More data for this
Ligand-Target Pair
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial


(Homo sapiens (Human))		BDBM581313
PNG
((2S)-2-[(5-{[(2,4-diamino-6-oxo- 1,6-dihydropyrimi...)
Show SMILES CC(C)[C@H](NC(=O)c1ncc(NC(=O)Nc2c(N)nc(N)[nH]c2=O)cc1F)C(O)=O |r|
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TBA

Assay Description
To determine the IC50 value of a compound, an 11-concentration dose-response curve with 3-fold difference in concentration between assay points was g...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2P84GRR
More data for this
Ligand-Target Pair
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial


(Homo sapiens (Human))		BDBM581288
PNG
((2S)-2-[(5-{[(2,4-diamino-6-oxo- 1,6-dihydropyrimi...)
Show SMILES Nc1nc(N)c(NC(=O)Nc2cnc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c2)c(=O)[nH]1 |r|
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TBA

Assay Description
To determine the IC50 value of a compound, an 11-concentration dose-response curve with 3-fold difference in concentration between assay points was g...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2P84GRR
More data for this
Ligand-Target Pair
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial


(Homo sapiens (Human))		BDBM581298
PNG
((2S)-4- [(benzenesulfonyl)carbamoyl]-2- [(5-{[(2,4...)
Show SMILES Nc1nc(N)c(NC(=O)Nc2ccc(nc2)C(=O)N[C@@H](CCC(=O)NS(=O)(=O)c2ccccc2)C(O)=O)c(=O)[nH]1 |r|
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TBA

Assay Description
To determine the IC50 value of a compound, an 11-concentration dose-response curve with 3-fold difference in concentration between assay points was g...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2P84GRR
More data for this
Ligand-Target Pair
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial


(Homo sapiens (Human))		BDBM581286
PNG
((2S)-2-[(5-{[(2,4-diamino-6-oxo- 1,6-dihydropyrimi...)
Show SMILES Nc1nc(N)c(NC(=O)Nc2ccc(nc2)C(=O)N[C@@H](CCc2nnn[nH]2)C(O)=O)c(=O)[nH]1 |r|
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TBA

Assay Description
To determine the IC50 value of a compound, an 11-concentration dose-response curve with 3-fold difference in concentration between assay points was g...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2P84GRR
More data for this
Ligand-Target Pair
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial


(Homo sapiens (Human))		BDBM581314
PNG
((2S)-2-({5-[2-(2,4-diamino-6-oxo- 1,6-dihydropyrim...)
Show SMILES Nc1nc(N)c(CC(=O)Nc2cnc(C(=O)N[C@@H](CCc3nnn[nH]3)C(O)=O)c(F)c2)c(=O)[nH]1 |r|
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TBA

Assay Description
To determine the IC50 value of a compound, an 11-concentration dose-response curve with 3-fold difference in concentration between assay points was g...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2P84GRR
More data for this
Ligand-Target Pair
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial


(Homo sapiens (Human))		BDBM581308
PNG
((2S)-2-({5-[2-(2,4-diamino-6-oxo- 1,6-dihydropyrim...)
Show SMILES Nc1nc(N)c(CC(=O)Nc2ccc(nc2Oc2ccccc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(=O)[nH]1 |r|
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TBA

Assay Description
To determine the IC50 value of a compound, an 11-concentration dose-response curve with 3-fold difference in concentration between assay points was g...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2P84GRR
More data for this
Ligand-Target Pair
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial


(Homo sapiens (Human))		BDBM581287
PNG
((2S)-2-[(3-chloro-5-{[(2,4-diamino- 6-oxo-1,6-dihy...)
Show SMILES Nc1nc(N)c(NC(=O)Nc2cnc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(Cl)c2)c(=O)[nH]1 |r|
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TBA

Assay Description
To determine the IC50 value of a compound, an 11-concentration dose-response curve with 3-fold difference in concentration between assay points was g...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2P84GRR
More data for this
Ligand-Target Pair
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial


(Homo sapiens (Human))		BDBM581294
PNG
((2S)-2-cyclohexyl-2-[(5-{[(2,4- diamino-6-oxo-1,6-...)
Show SMILES Nc1nc(N)c(NC(=O)Nc2ccc(nc2)C(=O)N[C@@H](C2CCCCC2)C(O)=O)c(=O)[nH]1 |r|
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TBA

Assay Description
To determine the IC50 value of a compound, an 11-concentration dose-response curve with 3-fold difference in concentration between assay points was g...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2P84GRR
More data for this
Ligand-Target Pair
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))		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
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial


(Homo sapiens (Human))		BDBM581285
PNG
((2S)-2-[(5-{[(2,4-diamino-6-oxo- 1,6-dihydropyrimi...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc(NC(=O)Nc2c(N)nc(N)[nH]c2=O)cn1)C(O)=O |r|
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TBA

Assay Description
To determine the IC50 value of a compound, an 11-concentration dose-response curve with 3-fold difference in concentration between assay points was g...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2P84GRR
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))		BDBM50236118
PNG
(CHEMBL4065181)
Show SMILES COc1ccc(cc1OC)-c1nn2c(nnc2s1)-c1cccs1
Show InChI InChI=1S/C15H12N4O2S2/c1-20-10-6-5-9(8-11(10)21-2)14-18-19-13(12-4-3-7-22-12)16-17-15(19)23-14/h3-8H,1-2H3
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n/an/a 20n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human dCTPase 1

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


Article DOI: 10.1016/j.bmcl.2017.06.038
BindingDB Entry DOI: 10.7270/Q23N25WK
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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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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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
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial


(Homo sapiens (Human))		BDBM581297
PNG
((2S)-2-[(5-{[(2,4-diamino-6-oxo- 1,6-dihydropyrimi...)
Show SMILES Nc1nc(N)c(NC(=O)Nc2ccc(nc2)C(=O)N[C@H](C(O)=O)c2ccccc2)c(=O)[nH]1 |r|
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Assay Description
To determine the IC50 value of a compound, an 11-concentration dose-response curve with 3-fold difference in concentration between assay points was g...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2P84GRR
More data for this
Ligand-Target Pair
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial


(Homo sapiens (Human))		BDBM581283
PNG
((2S)-2-[(5-{[(2,4-diamino-6-oxo- 1,6-dihydropyrimi...)
Show SMILES Nc1nc(N)c(NC(=O)Nc2ccc(nc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(=O)[nH]1 |r|
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Assay Description
To determine the IC50 value of a compound, an 11-concentration dose-response curve with 3-fold difference in concentration between assay points was g...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2P84GRR
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))		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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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
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial


(Homo sapiens (Human))		BDBM581307
PNG
((2R)-2-[(4S)-4-carboxy-4-[(5- {[(2,4-diamino-6-oxo...)
Show SMILES Nc1nc(N)c(NC(=O)Nc2ccc(nc2)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)c(=O)[nH]1 |r|
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TBA

Assay Description
To determine the IC50 value of a compound, an 11-concentration dose-response curve with 3-fold difference in concentration between assay points was g...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2P84GRR
More data for this
Ligand-Target Pair
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial


(Homo sapiens (Human))		BDBM581299
PNG
((2S)-2-[(5-{[(2,4-diamino-6-oxo- 1,6-dihydropyrimi...)
Show SMILES Nc1nc(N)c(NC(=O)Nc2ccc(nc2)C(=O)N[C@@H](CCCC(O)=O)C(O)=O)c(=O)[nH]1 |r|
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Assay Description
To determine the IC50 value of a compound, an 11-concentration dose-response curve with 3-fold difference in concentration between assay points was g...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2P84GRR
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))		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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n/an/a 36n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human dCTPase 1

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


Article DOI: 10.1016/j.bmcl.2017.06.038
BindingDB Entry DOI: 10.7270/Q23N25WK
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
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial


(Homo sapiens (Human))		BDBM581296
PNG
((2S)-2-[(5-{[(2,4-diamino-6-oxo- 1,6-dihydropyrimi...)
Show SMILES Nc1nc(N)c(NC(=O)Nc2ccc(nc2)C(=O)N[C@@H](CCc2ccccc2)C(O)=O)c(=O)[nH]1 |r|
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Assay Description
To determine the IC50 value of a compound, an 11-concentration dose-response curve with 3-fold difference in concentration between assay points was g...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2P84GRR
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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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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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
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial


(Homo sapiens (Human))		BDBM581305
PNG
((2S)-2-[(4S)-4-carboxy-4-[(5- {[(2,4-diamino-6-oxo...)
Show SMILES Nc1nc(N)c(NC(=O)Nc2ccc(nc2)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)c(=O)[nH]1 |r|
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Assay Description
To determine the IC50 value of a compound, an 11-concentration dose-response curve with 3-fold difference in concentration between assay points was g...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2P84GRR
More data for this
Ligand-Target Pair
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial


(Homo sapiens (Human))		BDBM581311
PNG
((2S)-2-({5-[2-(2,4-diamino-6-oxo- 1,6-dihydropyrim...)
Show SMILES COc1nc(ccc1NC(=O)Cc1c(N)nc(N)[nH]c1=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
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TBA

Assay Description
To determine the IC50 value of a compound, an 11-concentration dose-response curve with 3-fold difference in concentration between assay points was g...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2P84GRR
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
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial


(Homo sapiens (Human))		BDBM581293
PNG
((2S)-3-cyclopentyl-2-[(5-{[(2,4- diamino-6-oxo-1,6...)
Show SMILES Nc1nc(N)c(NC(=O)Nc2ccc(nc2)C(=O)N[C@@H](CC2CCCC2)C(O)=O)c(=O)[nH]1 |r|
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n/an/a 46n/an/an/an/an/an/a


TBA

Assay Description
To determine the IC50 value of a compound, an 11-concentration dose-response curve with 3-fold difference in concentration between assay points was g...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2P84GRR
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 dCTPase 1

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


Article DOI: 10.1016/j.bmcl.2017.06.038
BindingDB Entry DOI: 10.7270/Q23N25WK
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
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial


(Homo sapiens (Human))		BDBM581292
PNG
((2S)-2-({5-[2-(2,4-diamino-6-oxo- 1,6-dihydropyrim...)
Show SMILES Nc1nc(N)c(CC(=O)Nc2cnc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c2)c(=O)[nH]1 |r|
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n/an/a 49n/an/an/an/an/an/a


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Assay Description
To determine the IC50 value of a compound, an 11-concentration dose-response curve with 3-fold difference in concentration between assay points was g...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2P84GRR
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))		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
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial


(Homo sapiens (Human))		BDBM581291
PNG
((2S)-2-({5-[2-(2,4-diamino-6-oxo- 1,6-dihydropyrim...)
Show SMILES Nc1nc(N)c(CC(=O)Nc2ccc(nc2)C(=O)N[C@@H](CCc2nnn[nH]2)C(O)=O)c(=O)[nH]1 |r|
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n/an/a 53n/an/an/an/an/an/a


TBA

Assay Description
To determine the IC50 value of a compound, an 11-concentration dose-response curve with 3-fold difference in concentration between assay points was g...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2P84GRR
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
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial


(Homo sapiens (Human))		BDBM581316
PNG
((2S)-2-({5-[2-(2,4-diamino-6-oxo- 1,6-dihydropyrim...)
Show SMILES CC(C)[C@H](NC(=O)c1ncc(NC(=O)Cc2c(N)nc(N)[nH]c2=O)cc1F)C(O)=O |r|
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Assay Description
To determine the IC50 value of a compound, an 11-concentration dose-response curve with 3-fold difference in concentration between assay points was g...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2P84GRR
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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antibodypedia
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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
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial


(Homo sapiens (Human))		BDBM581309
PNG
((2S)-2-({5-[2-(2,4-diamino-6-oxo- 1,6-dihydropyrim...)
Show SMILES Nc1nc(N)c(CC(=O)Nc2ccc(nc2-c2ccccc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(=O)[nH]1 |r|
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TBA

Assay Description
To determine the IC50 value of a compound, an 11-concentration dose-response curve with 3-fold difference in concentration between assay points was g...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2P84GRR
More data for this
Ligand-Target Pair
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial


(Homo sapiens (Human))		BDBM581284
PNG
((2S)-2-[(5-{[(2,4-diamino-6-oxo- 1,6-dihydropyrimi...)
Show SMILES Nc1nc(N)c(NC(=O)Nc2ccc(nc2)C(=O)N[C@@H](Cc2ccccc2)C(O)=O)c(=O)[nH]1 |r|
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n/an/a 68n/an/an/an/an/an/a


TBA

Assay Description
To determine the IC50 value of a compound, an 11-concentration dose-response curve with 3-fold difference in concentration between assay points was g...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2P84GRR
More data for this
Ligand-Target Pair
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial


(Homo sapiens (Human))		BDBM581301
PNG
((2S)-2-({3-chloro-5-[2-(2,4- diamino-6-oxo-1,6- di...)
Show SMILES Nc1nc(N)c(CC(=O)Nc2cnc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(Cl)c2)c(=O)[nH]1 |r|
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UniProtKB/SwissProt

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n/an/a 72n/an/an/an/an/an/a


TBA

Assay Description
To determine the IC50 value of a compound, an 11-concentration dose-response curve with 3-fold difference in concentration between assay points was g...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2P84GRR
More data for this
Ligand-Target Pair
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