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Compile Data Set for Download or QSAR

Found 15 hits of ic50 data for polymerid = 50007127   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50484527
PNG
(CHEMBL1928286)
Show SMILES Nc1nc2ncc(COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)nc2c(=O)[nH]1
Show InChI InChI=1S/C17H22N10O17P4/c18-12-8-14(22-4-21-12)27(5-23-8)16-11(29)10(28)7(41-16)3-40-46(33,34)43-48(37,38)44-47(35,36)42-45(31,32)39-2-6-1-20-13-9(24-6)15(30)26-17(19)25-13/h1,4-5,7,10-11,16,28-29H,2-3H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H2,18,21,22)(H3,19,20,25,26,30)/t7-,10-,11-,16-/m1/s1
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n/an/a 440n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli HPPK using [alpha-33P]ATP after 30 mins


Bioorg Med Chem 20: 4303-9 (2012)

More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50484527
PNG
(CHEMBL1928286)
Show SMILES Nc1nc2ncc(COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)nc2c(=O)[nH]1
Show InChI InChI=1S/C17H22N10O17P4/c18-12-8-14(22-4-21-12)27(5-23-8)16-11(29)10(28)7(41-16)3-40-46(33,34)43-48(37,38)44-47(35,36)42-45(31,32)39-2-6-1-20-13-9(24-6)15(30)26-17(19)25-13/h1,4-5,7,10-11,16,28-29H,2-3H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H2,18,21,22)(H3,19,20,25,26,30)/t7-,10-,11-,16-/m1/s1
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n/an/a 440n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli HPPK using 6-hydroxymethyl-7,8-dihydropterin as substrate and [32P]-ATP


Bioorg Med Chem 20: 47-57 (2012)

More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50484528
PNG
(CHEMBL1928285)
Show SMILES CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCCN1CCC(CC1)SC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C26H36N12O5S/c1-26(2)18(33-15-20(36-26)34-25(28)35-22(15)41)23(42)29-5-8-37-6-3-12(4-7-37)44-9-13-16(39)17(40)24(43-13)38-11-32-14-19(27)30-10-31-21(14)38/h10-13,16-17,24,39-40H,3-9H2,1-2H3,(H,29,42)(H2,27,30,31)(H4,28,34,35,36,41)/t13-,16-,17-,24-/m1/s1
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n/an/a 3.16E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli HPPK using 6-hydroxymethyl-7,8-dihydropterin as substrate and [32P]-ATP


Bioorg Med Chem 20: 47-57 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50484528
PNG
(CHEMBL1928285)
Show SMILES CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCCN1CCC(CC1)SC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C26H36N12O5S/c1-26(2)18(33-15-20(36-26)34-25(28)35-22(15)41)23(42)29-5-8-37-6-3-12(4-7-37)44-9-13-16(39)17(40)24(43-13)38-11-32-14-19(27)30-10-31-21(14)38/h10-13,16-17,24,39-40H,3-9H2,1-2H3,(H,29,42)(H2,27,30,31)(H4,28,34,35,36,41)/t13-,16-,17-,24-/m1/s1
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n/an/a 3.16E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli HPPK using [alpha-33P]ATP after 30 mins


Bioorg Med Chem 20: 4303-9 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50485340
PNG
(CHEMBL2046607)
Show SMILES CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCC(=O)NCCS(=O)(=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C23H30N12O8S/c1-23(2)15(31-12-17(34-23)32-22(25)33-19(12)39)20(40)27-5-10(36)26-3-4-44(41,42)6-9-13(37)14(38)21(43-9)35-8-30-11-16(24)28-7-29-18(11)35/h7-9,13-14,21,37-38H,3-6H2,1-2H3,(H,26,36)(H,27,40)(H2,24,28,29)(H4,25,32,33,34,39)/t9-,13-,14-,21-/m1/s1
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n/an/a 9.53E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli HPPK using [alpha-33P]ATP after 30 mins


Bioorg Med Chem 20: 4303-9 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50031522
PNG
(CHEMBL3233207)
Show SMILES COc1ccc(cc1)C(=O)CSc1nc2nc(N)[nH]c(=O)c2[nH]1
Show InChI InChI=1S/C14H13N5O3S/c1-22-8-4-2-7(3-5-8)9(20)6-23-14-16-10-11(18-14)17-13(15)19-12(10)21/h2-5H,6H2,1H3,(H4,15,16,17,18,19,21)
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n/an/a 4.40E+4n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Escherichia coli HPPK expressed in Escherichia coli using 6-hydroxymethyl-7,8-dihydropterin hydrochloride as substrate after...


Bioorg Med Chem 22: 2157-65 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50497029
PNG
(CHEMBL3233208)
Show SMILES Cc1cccc(c1)C(=O)CSc1nc2nc(N)[nH]c(=O)c2[nH]1
Show InChI InChI=1S/C14H13N5O2S/c1-7-3-2-4-8(5-7)9(20)6-22-14-16-10-11(18-14)17-13(15)19-12(10)21/h2-5H,6H2,1H3,(H4,15,16,17,18,19,21)
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n/an/a 5.10E+4n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Escherichia coli HPPK expressed in Escherichia coli using 6-hydroxymethyl-7,8-dihydropterin hydrochloride as substrate after...


Bioorg Med Chem 22: 2157-65 (2014)

More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50497030
PNG
(CHEMBL3233203)
Show SMILES Cc1ccc(cc1)C(=O)CSc1nc2nc(N)[nH]c(=O)c2[nH]1
Show InChI InChI=1S/C14H13N5O2S/c1-7-2-4-8(5-3-7)9(20)6-22-14-16-10-11(18-14)17-13(15)19-12(10)21/h2-5H,6H2,1H3,(H4,15,16,17,18,19,21)
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n/an/a 6.40E+4n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Escherichia coli HPPK expressed in Escherichia coli using 6-hydroxymethyl-7,8-dihydropterin hydrochloride as substrate after...


Bioorg Med Chem 22: 2157-65 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50497023
PNG
(CHEMBL3233205)
Show SMILES Nc1nc2nc(SCC(=O)c3ccc(F)cc3)[nH]c2c(=O)[nH]1
Show InChI InChI=1S/C13H10FN5O2S/c14-7-3-1-6(2-4-7)8(20)5-22-13-16-9-10(18-13)17-12(15)19-11(9)21/h1-4H,5H2,(H4,15,16,17,18,19,21)
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n/an/a 7.90E+4n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Escherichia coli HPPK expressed in Escherichia coli using 6-hydroxymethyl-7,8-dihydropterin hydrochloride as substrate after...


Bioorg Med Chem 22: 2157-65 (2014)

More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50497024
PNG
(CHEMBL3233204)
Show SMILES Nc1nc2nc(SCC(=O)c3ccc(O)cc3)[nH]c2c(=O)[nH]1
Show InChI InChI=1S/C13H11N5O3S/c14-12-16-10-9(11(21)18-12)15-13(17-10)22-5-8(20)6-1-3-7(19)4-2-6/h1-4,19H,5H2,(H4,14,15,16,17,18,21)
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n/an/a 8.20E+4n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Escherichia coli HPPK expressed in Escherichia coli using 6-hydroxymethyl-7,8-dihydropterin hydrochloride as substrate after...


Bioorg Med Chem 22: 2157-65 (2014)

More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50497025
PNG
(CHEMBL3233206)
Show SMILES Nc1nc2nc(SCC(=O)c3ccc(cc3)C#N)[nH]c2c(=O)[nH]1
Show InChI InChI=1S/C14H10N6O2S/c15-5-7-1-3-8(4-2-7)9(21)6-23-14-17-10-11(19-14)18-13(16)20-12(10)22/h1-4H,6H2,(H4,16,17,18,19,20,22)
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n/an/a 8.80E+4n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Escherichia coli HPPK expressed in Escherichia coli using 6-hydroxymethyl-7,8-dihydropterin hydrochloride as substrate after...


Bioorg Med Chem 22: 2157-65 (2014)

More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50484526
PNG
(CHEMBL1928284)
Show SMILES Nc1nc2ncc(CNCCN3CCC(CC3)SC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)nc2c(=O)[nH]1
Show InChI InChI=1S/C24H32N12O4S/c25-19-15-21(30-10-29-19)36(11-31-15)23-18(38)17(37)14(40-23)9-41-13-1-4-35(5-2-13)6-3-27-7-12-8-28-20-16(32-12)22(39)34-24(26)33-20/h8,10-11,13-14,17-18,23,27,37-38H,1-7,9H2,(H2,25,29,30)(H3,26,28,33,34,39)/t14-,17-,18-,23-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli HPPK using 6-hydroxymethyl-7,8-dihydropterin as substrate and [32P]-ATP


Bioorg Med Chem 20: 47-57 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50031523
PNG
(CHEMBL3233201)
Show SMILES Nc1nc2nc(SCC(=O)c3ccccc3)[nH]c2c(=O)[nH]1
Show InChI InChI=1S/C13H11N5O2S/c14-12-16-10-9(11(20)18-12)15-13(17-10)21-6-8(19)7-4-2-1-3-5-7/h1-5H,6H2,(H4,14,15,16,17,18,20)
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n/an/a 1.39E+5n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Escherichia coli HPPK expressed in Escherichia coli using 6-hydroxymethyl-7,8-dihydropterin hydrochloride as substrate after...


Bioorg Med Chem 22: 2157-65 (2014)

More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50497026
PNG
(CHEMBL3233209)
Show SMILES Cc1ccccc1C(=O)CSc1nc2nc(N)[nH]c(=O)c2[nH]1
Show InChI InChI=1S/C14H13N5O2S/c1-7-4-2-3-5-8(7)9(20)6-22-14-16-10-11(18-14)17-13(15)19-12(10)21/h2-5H,6H2,1H3,(H4,15,16,17,18,19,21)
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n/an/a 2.43E+5n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Escherichia coli HPPK expressed in Escherichia coli using 6-hydroxymethyl-7,8-dihydropterin hydrochloride as substrate after...


Bioorg Med Chem 22: 2157-65 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50031533
PNG
(CHEMBL3233202)
Show SMILES Nc1nc2nc(SCc3ccc(cc3)C#N)[nH]c2c(=O)[nH]1
Show InChI InChI=1S/C13H10N6OS/c14-5-7-1-3-8(4-2-7)6-21-13-16-9-10(18-13)17-12(15)19-11(9)20/h1-4H,6H2,(H4,15,16,17,18,19,20)
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n/an/a 2.54E+5n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Escherichia coli HPPK expressed in Escherichia coli using 6-hydroxymethyl-7,8-dihydropterin hydrochloride as substrate after...


Bioorg Med Chem 22: 2157-65 (2014)

More data for this
Ligand-Target Pair