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Compile Data Set for Download or QSAR

Found 84 hits with Last Name = 'stenmark' and Initial = 'p'   
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))		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
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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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))		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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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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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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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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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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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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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))		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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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))		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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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))		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
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
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))		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
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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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))		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))		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
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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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 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
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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n/an/a 60n/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))		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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n/an/a 65n/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))		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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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
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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n/an/a 75n/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))		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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n/an/a 85n/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))		BDBM581315
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](Cc3ccccc3)C(O)=O)c(F)c2)c(=O)[nH]1 |r|
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n/an/a 92n/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))		BDBM581310
PNG
((2S)-2-[(4S)-4-carboxy-4-({5-[2- (2,4-diamino-6-ox...)
Show SMILES Nc1nc(N)c(CC(=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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n/an/a 92n/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))		BDBM50150041
PNG
(CHEMBL3770808)
Show SMILES COC(=O)c1ccc(Cn2c(C)nc3c(c(Cl)c(Cl)cc23)[N+]([O-])=O)cc1
Show InChI InChI=1S/C17H13Cl2N3O4/c1-9-20-15-13(7-12(18)14(19)16(15)22(24)25)21(9)8-10-3-5-11(6-4-10)17(23)26-2/h3-7H,8H2,1-2H3
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n/an/a 95n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


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

J Med Chem 59: 1140-8 (2016)


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


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



Karolinska Institutet

Curated by ChEMBL


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

J Med Chem 59: 1140-8 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ
More data for this
Ligand-Target Pair
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial


(Homo sapiens (Human))		BDBM581295
PNG
((2S)-2-({5-[2-(2,4-diamino-6-oxo- 1,6-dihydropyrim...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc(NC(=O)Cc2c(N)nc(N)[nH]c2=O)cn1)C(O)=O |r|
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n/an/a 103n/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
Oxidized purine nucleoside triphosphate hydrolase


(Homo sapiens (Human))		BDBM50241669
PNG
(CHEMBL4083139)
Show SMILES Cc1cc(-c2ccccc2)c2oc(N)nc2c1
Show InChI InChI=1S/C14H12N2O/c1-9-7-11(10-5-3-2-4-6-10)13-12(8-9)16-14(15)17-13/h2-8H,1H3,(H2,15,16)
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n/an/a 120n/an/an/an/an/an/a



Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged MTH1 expressed in Escherichia coli BL21 using dGTP as substrate after 15 mins by malachite green reagent-b...

J Med Chem 60: 8160-8169 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01006
BindingDB Entry DOI: 10.7270/Q2PV6NJR
More data for this
Ligand-Target Pair
dCTP pyrophosphatase 1


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



Karolinska Institutet

Curated by ChEMBL


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

J Med Chem 59: 1140-8 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01741
BindingDB Entry DOI: 10.7270/Q2959KDZ
More data for this
Ligand-Target Pair
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial


(Homo sapiens (Human))		BDBM581289
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](CCC(O)=O)C(O)=O)c(=O)[nH]1 |r|
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 154n/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))		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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
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AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 165n/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
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