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Compile Data Set for Download or QSAR

Found 66 hits of kd 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
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/an/a 470n/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli HPPK using 6-hydroxymethyl-7,8-dihydropterin as substrate and ATP by fluorometric analysis


Bioorg Med Chem 20: 47-57 (2012)


Article DOI: 10.1016/j.bmc.2011.11.032
BindingDB Entry DOI: 10.7270/Q2HX1GJX
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/an/a 470n/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli HPPK


Bioorg Med Chem 20: 4303-9 (2012)


Article DOI: 10.1016/j.bmc.2012.05.060
BindingDB Entry DOI: 10.7270/Q2HM5CBD
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50181848
PNG
(CHEMBL3818894)
Show SMILES Nc1nc2[nH]c(SCC(=O)c3ccc(Br)cc3)nc2c(=O)[nH]1
Show InChI InChI=1S/C13H10BrN5O2S/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/an/a 700n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50181524
PNG
(CHEMBL3819161)
Show SMILES COc1ccc(CSc2nc3c(nc(N)[nH]c3=O)[nH]2)c(F)c1
Show InChI InChI=1S/C13H12FN5O2S/c1-21-7-3-2-6(8(14)4-7)5-22-13-16-9-10(18-13)17-12(15)19-11(9)20/h2-4H,5H2,1H3,(H4,15,16,17,18,19,20)
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n/an/an/a 950n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50181526
PNG
(CHEMBL3818561)
Show SMILES Cc1ccc(F)c(CSc2nc3c(nc(N)[nH]c3=O)[nH]2)c1
Show InChI InChI=1S/C13H12FN5OS/c1-6-2-3-8(14)7(4-6)5-21-13-16-9-10(18-13)17-12(15)19-11(9)20/h2-4H,5H2,1H3,(H4,15,16,17,18,19,20)
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n/an/an/a 965n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50497028
PNG
(CHEMBL3233217)
Show SMILES NC1Nc2ncc(CO)nc2C(O)=N1
Show InChI InChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h1,7,13H,2,8H2,(H,9,11)(H,12,14)
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n/an/an/a 1.05E+3n/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged Escherichia coli HPPK expressed in Escherichia coli by SPR kinetic method in presence of AMP-CPP


Bioorg Med Chem 22: 2157-65 (2014)


Article DOI: 10.1016/j.bmc.2014.02.022
BindingDB Entry DOI: 10.7270/Q2ST7SSH
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50181525
PNG
(CHEMBL3818521)
Show SMILES Nc1nc2[nH]c(SCc3ccc(F)cc3F)nc2c(=O)[nH]1
Show InChI InChI=1S/C12H9F2N5OS/c13-6-2-1-5(7(14)3-6)4-21-12-16-8-9(18-12)17-11(15)19-10(8)20/h1-3H,4H2,(H4,15,16,17,18,19,20)
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n/an/an/a 1.40E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50182024
PNG
(CHEMBL3819246)
Show SMILES Nc1nc2[nH]c(SCc3cccc(Cl)c3)nc2c(=O)[nH]1
Show InChI InChI=1S/C12H10ClN5OS/c13-7-3-1-2-6(4-7)5-20-12-15-8-9(17-12)16-11(14)18-10(8)19/h1-4H,5H2,(H4,14,15,16,17,18,19)
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n/an/an/a 1.70E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50182023
PNG
(CHEMBL3818783)
Show SMILES Cc1cccc(CSc2nc3c(nc(N)[nH]c3=O)[nH]2)c1
Show InChI InChI=1S/C13H13N5OS/c1-7-3-2-4-8(5-7)6-20-13-15-9-10(17-13)16-12(14)18-11(9)19/h2-5H,6H2,1H3,(H4,14,15,16,17,18,19)
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n/an/an/a 1.70E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50181533
PNG
(CHEMBL3817872)
Show SMILES Nc1nc2[nH]c(SCc3c(F)cccc3F)nc2c(=O)[nH]1
Show InChI InChI=1S/C12H9F2N5OS/c13-6-2-1-3-7(14)5(6)4-21-12-16-8-9(18-12)17-11(15)19-10(8)20/h1-3H,4H2,(H4,15,16,17,18,19,20)
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n/an/an/a 1.76E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50182022
PNG
(CHEMBL3818467)
Show SMILES COc1cccc(CSc2nc3c(nc(N)[nH]c3=O)[nH]2)c1
Show InChI InChI=1S/C13H13N5O2S/c1-20-8-4-2-3-7(5-8)6-21-13-15-9-10(17-13)16-12(14)18-11(9)19/h2-5H,6H2,1H3,(H4,14,15,16,17,18,19)
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n/an/an/a 1.80E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50181520
PNG
(CHEMBL3818609)
Show SMILES Nc1nc2[nH]c(SCc3ccc(F)c(F)c3)nc2c(=O)[nH]1
Show InChI InChI=1S/C12H9F2N5OS/c13-6-2-1-5(3-7(6)14)4-21-12-16-8-9(18-12)17-11(15)19-10(8)20/h1-3H,4H2,(H4,15,16,17,18,19,20)
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n/an/an/a 2.00E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50181545
PNG
(CHEMBL3818002)
Show SMILES Nc1nc2[nH]c(SCc3ccc(Br)cc3)nc2c(=O)[nH]1
Show InChI InChI=1S/C12H10BrN5OS/c13-7-3-1-6(2-4-7)5-20-12-15-8-9(17-12)16-11(14)18-10(8)19/h1-4H,5H2,(H4,14,15,16,17,18,19)
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n/an/an/a 2.13E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50181543
PNG
(CHEMBL3818008)
Show SMILES COc1ccc(CSc2nc3c(nc(N)[nH]c3=O)[nH]2)cc1
Show InChI InChI=1S/C13H13N5O2S/c1-20-8-4-2-7(3-5-8)6-21-13-15-9-10(17-13)16-12(14)18-11(9)19/h2-5H,6H2,1H3,(H4,14,15,16,17,18,19)
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n/an/an/a 2.20E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50181863
PNG
(CHEMBL3818011)
Show SMILES Cc1ccccc1CSc1nc2c(nc(N)[nH]c2=O)[nH]1
Show InChI InChI=1S/C13H13N5OS/c1-7-4-2-3-5-8(7)6-20-13-15-9-10(17-13)16-12(14)18-11(9)19/h2-5H,6H2,1H3,(H4,14,15,16,17,18,19)
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n/an/an/a 2.50E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
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/an/a 2.55E+3n/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli HPPK using 6-hydroxymethyl-7,8-dihydropterin as substrate and ATP by fluorometric analysis


Bioorg Med Chem 20: 47-57 (2012)


Article DOI: 10.1016/j.bmc.2011.11.032
BindingDB Entry DOI: 10.7270/Q2HX1GJX
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/an/a 2.55E+3n/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli HPPK


Bioorg Med Chem 20: 4303-9 (2012)


Article DOI: 10.1016/j.bmc.2012.05.060
BindingDB Entry DOI: 10.7270/Q2HM5CBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50182027
PNG
(CHEMBL3819387)
Show SMILES Nc1nc2[nH]c(SCc3cccc(F)c3)nc2c(=O)[nH]1
Show InChI InChI=1S/C12H10FN5OS/c13-7-3-1-2-6(4-7)5-20-12-15-8-9(17-12)16-11(14)18-10(8)19/h1-4H,5H2,(H4,14,15,16,17,18,19)
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n/an/an/a 2.60E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50181523
PNG
(CHEMBL3819281)
Show SMILES Nc1nc2[nH]c(SCc3ccc(cc3F)C#N)nc2c(=O)[nH]1
Show InChI InChI=1S/C13H9FN6OS/c14-8-3-6(4-15)1-2-7(8)5-22-13-17-9-10(19-13)18-12(16)20-11(9)21/h1-3H,5H2,(H4,16,17,18,19,20,21)
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n/an/an/a 2.70E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50181551
PNG
(CHEMBL3819223)
Show SMILES Nc1nc2[nH]c(SCc3cccc(c3)C#N)nc2c(=O)[nH]1
Show InChI InChI=1S/C13H10N6OS/c14-5-7-2-1-3-8(4-7)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/an/a 3.50E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50181546
PNG
(CHEMBL3819104)
Show SMILES Nc1nc2[nH]c(SCc3ccc(F)cc3)nc2c(=O)[nH]1
Show InChI InChI=1S/C12H10FN5OS/c13-7-3-1-6(2-4-7)5-20-12-15-8-9(17-12)16-11(14)18-10(8)19/h1-4H,5H2,(H4,14,15,16,17,18,19)
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n/an/an/a 3.90E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
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/an/a 4.16E+3n/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli HPPK at pH 8.3 by fluorometric titration


Bioorg Med Chem 20: 4303-9 (2012)


Article DOI: 10.1016/j.bmc.2012.05.060
BindingDB Entry DOI: 10.7270/Q2HM5CBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50125760
PNG
(2-Amino-8-(4-chloro-benzylsulfanyl)-1,9-dihydro-pu...)
Show SMILES Nc1nc2nc(SCc3ccc(Cl)cc3)[nH]c2c(=O)[nH]1
Show InChI InChI=1S/C12H10ClN5OS/c13-7-3-1-6(2-4-7)5-20-12-15-8-9(17-12)16-11(14)18-10(8)19/h1-4H,5H2,(H4,14,15,16,17,18,19)
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n/an/an/a 4.30E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50181536
PNG
(CHEMBL3818636)
Show SMILES Nc1nc2[nH]c(SCc3ccc(OC(F)(F)F)cc3)nc2c(=O)[nH]1
Show InChI InChI=1S/C13H10F3N5O2S/c14-13(15,16)23-7-3-1-6(2-4-7)5-24-12-18-8-9(20-12)19-11(17)21-10(8)22/h1-4H,5H2,(H4,17,18,19,20,21,22)
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n/an/an/a 5.20E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50181518
PNG
(CHEMBL3819092)
Show SMILES Nc1nc2[nH]c(SCc3ccc(F)c(c3)C#N)nc2c(=O)[nH]1
Show InChI InChI=1S/C13H9FN6OS/c14-8-2-1-6(3-7(8)4-15)5-22-13-17-9-10(19-13)18-12(16)20-11(9)21/h1-3H,5H2,(H4,16,17,18,19,20,21)
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n/an/an/a 5.30E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50181864
PNG
(CHEMBL3818368)
Show SMILES Nc1nc2[nH]c(SCc3ccccc3[N+]([O-])=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C12H10N6O3S/c13-11-15-9-8(10(19)17-11)14-12(16-9)22-5-6-3-1-2-4-7(6)18(20)21/h1-4H,5H2,(H4,13,14,15,16,17,19)
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n/an/an/a 5.70E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50181835
PNG
(CHEMBL3818912)
Show SMILES Nc1nc2[nH]c(SCc3cccc(OC(F)(F)F)c3)nc2c(=O)[nH]1
Show InChI InChI=1S/C13H10F3N5O2S/c14-13(15,16)23-7-3-1-2-6(4-7)5-24-12-18-8-9(20-12)19-11(17)21-10(8)22/h1-4H,5H2,(H4,17,18,19,20,21,22)
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n/an/an/a 5.70E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
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/an/a 5.80E+3n/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged Escherichia coli HPPK expressed in Escherichia coli by SPR assay based alternative equilibrium affinity method in pres...


Bioorg Med Chem 22: 2157-65 (2014)


Article DOI: 10.1016/j.bmc.2014.02.022
BindingDB Entry DOI: 10.7270/Q2ST7SSH
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50181555
PNG
(CHEMBL3819267)
Show SMILES Nc1nc2[nH]c(SCc3cccc(c3)[N+]([O-])=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C12H10N6O3S/c13-11-15-9-8(10(19)17-11)14-12(16-9)22-5-6-2-1-3-7(4-6)18(20)21/h1-4H,5H2,(H4,13,14,15,16,17,19)
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n/an/an/a 5.80E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
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/an/a 5.90E+3n/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged Escherichia coli HPPK expressed in Escherichia coli by SPR assay based alternative equilibrium affinity method in pres...


Bioorg Med Chem 22: 2157-65 (2014)


Article DOI: 10.1016/j.bmc.2014.02.022
BindingDB Entry DOI: 10.7270/Q2ST7SSH
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50181529
PNG
(CHEMBL3818941)
Show SMILES Cc1cccc(CSc2nc3c(nc(N)[nH]c3=O)[nH]2)c1C
Show InChI InChI=1S/C14H15N5OS/c1-7-4-3-5-9(8(7)2)6-21-14-16-10-11(18-14)17-13(15)19-12(10)20/h3-5H,6H2,1-2H3,(H4,15,16,17,18,19,20)
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n/an/an/a 6.10E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
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/an/a 6.70E+3n/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged Escherichia coli HPPK expressed in Escherichia coli by SPR assay based alternative equilibrium affinity method in pres...


Bioorg Med Chem 22: 2157-65 (2014)


Article DOI: 10.1016/j.bmc.2014.02.022
BindingDB Entry DOI: 10.7270/Q2ST7SSH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50181531
PNG
(CHEMBL3818195)
Show SMILES Cc1cc(C)cc(CSc2nc3c(nc(N)[nH]c3=O)[nH]2)c1
Show InChI InChI=1S/C14H15N5OS/c1-7-3-8(2)5-9(4-7)6-21-14-16-10-11(18-14)17-13(15)19-12(10)20/h3-5H,6H2,1-2H3,(H4,15,16,17,18,19,20)
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n/an/an/a 6.90E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50182025
PNG
(CHEMBL3818754)
Show SMILES Nc1nc2[nH]c(SCc3cccc(Br)c3)nc2c(=O)[nH]1
Show InChI InChI=1S/C12H10BrN5OS/c13-7-3-1-2-6(4-7)5-20-12-15-8-9(17-12)16-11(14)18-10(8)19/h1-4H,5H2,(H4,14,15,16,17,18,19)
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n/an/an/a 7.10E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50497031
PNG
(CHEBI:62462 | ISOGUANINE | Isoguanine)
Show SMILES Nc1nc(=O)[nH]c2nc[nH]c12
Show InChI InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11)
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n/an/an/a 7.50E+3n/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged Escherichia coli HPPK expressed in Escherichia coli by SPR assay based alternative equilibrium affinity method in pres...


Bioorg Med Chem 22: 2157-65 (2014)


Article DOI: 10.1016/j.bmc.2014.02.022
BindingDB Entry DOI: 10.7270/Q2ST7SSH
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50181866
PNG
(CHEMBL3819638)
Show SMILES Nc1nc2[nH]c(SCc3ccccc3Br)nc2c(=O)[nH]1
Show InChI InChI=1S/C12H10BrN5OS/c13-7-4-2-1-3-6(7)5-20-12-15-8-9(17-12)16-11(14)18-10(8)19/h1-4H,5H2,(H4,14,15,16,17,18,19)
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n/an/an/a 8.50E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
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/an/a 9.70E+3n/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged Escherichia coli HPPK expressed in Escherichia coli by SPR assay based alternative equilibrium affinity method in pres...


Bioorg Med Chem 22: 2157-65 (2014)


Article DOI: 10.1016/j.bmc.2014.02.022
BindingDB Entry DOI: 10.7270/Q2ST7SSH
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50181519
PNG
(CHEMBL3819017)
Show SMILES Cc1cc(CSc2nc3c(nc(N)[nH]c3=O)[nH]2)ccc1F
Show InChI InChI=1S/C13H12FN5OS/c1-6-4-7(2-3-8(6)14)5-21-13-16-9-10(18-13)17-12(15)19-11(9)20/h2-4H,5H2,1H3,(H4,15,16,17,18,19,20)
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n/an/an/a 1.01E+4n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50181527
PNG
(CHEMBL3817885)
Show SMILES Cc1cccc(CSc2nc3c(nc(N)[nH]c3=O)[nH]2)c1F
Show InChI InChI=1S/C13H12FN5OS/c1-6-3-2-4-7(8(6)14)5-21-13-16-9-10(18-13)17-12(15)19-11(9)20/h2-4H,5H2,1H3,(H4,15,16,17,18,19,20)
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n/an/an/a 1.07E+4n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
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/an/a 1.12E+4n/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged Escherichia coli HPPK expressed in Escherichia coli by SPR assay based alternative equilibrium affinity method in pres...


Bioorg Med Chem 22: 2157-65 (2014)


Article DOI: 10.1016/j.bmc.2014.02.022
BindingDB Entry DOI: 10.7270/Q2ST7SSH
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50181528
PNG
(CHEMBL3818245)
Show SMILES Cc1ccc(C)c(CSc2nc3c(nc(N)[nH]c3=O)[nH]2)c1
Show InChI InChI=1S/C14H15N5OS/c1-7-3-4-8(2)9(5-7)6-21-14-16-10-11(18-14)17-13(15)19-12(10)20/h3-5H,6H2,1-2H3,(H4,15,16,17,18,19,20)
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n/an/an/a 1.26E+4n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
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/an/a 1.45E+4n/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged Escherichia coli HPPK expressed in Escherichia coli by SPR assay based alternative equilibrium affinity method in pres...


Bioorg Med Chem 22: 2157-65 (2014)


Article DOI: 10.1016/j.bmc.2014.02.022
BindingDB Entry DOI: 10.7270/Q2ST7SSH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50181522
PNG
(CHEMBL3819098)
Show SMILES Cc1cc(F)ccc1CSc1nc2c(nc(N)[nH]c2=O)[nH]1
Show InChI InChI=1S/C13H12FN5OS/c1-6-4-8(14)3-2-7(6)5-21-13-16-9-10(18-13)17-12(15)19-11(9)20/h2-4H,5H2,1H3,(H4,15,16,17,18,19,20)
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n/an/an/a 1.63E+4n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50497027
PNG
(CHEMBL3233216)
Show SMILES Cc1nc2c(nc(N)[nH]c2=O)[nH]1
Show InChI InChI=1S/C6H7N5O/c1-2-8-3-4(9-2)10-6(7)11-5(3)12/h1H3,(H4,7,8,9,10,11,12)
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n/an/an/a 1.80E+4n/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged Escherichia coli HPPK expressed in Escherichia coli by SPR assay based alternative equilibrium affinity method in pres...


Bioorg Med Chem 22: 2157-65 (2014)


Article DOI: 10.1016/j.bmc.2014.02.022
BindingDB Entry DOI: 10.7270/Q2ST7SSH
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50200099
PNG
(2-Amino-1,7-dihydro-purine-6-thione | 2-Amino-1,9-...)
Show SMILES Nc1nc2nc[nH]c2c(=S)[nH]1
Show InChI InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
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n/an/an/a 1.80E+4n/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged Escherichia coli HPPK expressed in Escherichia coli by SPR assay based alternative equilibrium affinity method in pres...


Bioorg Med Chem 22: 2157-65 (2014)


Article DOI: 10.1016/j.bmc.2014.02.022
BindingDB Entry DOI: 10.7270/Q2ST7SSH
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/an/a 1.89E+4n/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged Escherichia coli HPPK expressed in Escherichia coli by SPR assay based alternative equilibrium affinity method in pres...


Bioorg Med Chem 22: 2157-65 (2014)


Article DOI: 10.1016/j.bmc.2014.02.022
BindingDB Entry DOI: 10.7270/Q2ST7SSH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50182026
PNG
(CHEMBL3818695)
Show SMILES Nc1nc2[nH]c(SCc3ccccc3C#N)nc2c(=O)[nH]1
Show InChI InChI=1S/C13H10N6OS/c14-5-7-3-1-2-4-8(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/an/a 2.30E+4n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50182029
PNG
(CHEMBL3818168)
Show SMILES Nc1nc2[nH]c(SCCC3OCCCO3)nc2c(=O)[nH]1
Show InChI InChI=1S/C11H15N5O3S/c12-10-14-8-7(9(17)16-10)13-11(15-8)20-5-2-6-18-3-1-4-19-6/h6H,1-5H2,(H4,12,13,14,15,16,17)
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n/an/an/a 2.33E+4n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50181548
PNG
(CHEMBL3818498)
Show SMILES Nc1nc2[nH]c(SCc3cccc(c3)C(O)=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C13H11N5O3S/c14-12-16-9-8(10(19)18-12)15-13(17-9)22-5-6-2-1-3-7(4-6)11(20)21/h1-4H,5H2,(H,20,21)(H4,14,15,16,17,18,19)
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n/an/an/a 2.60E+4n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
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/an/a 2.90E+4n/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged Escherichia coli HPPK expressed in Escherichia coli by SPR assay based alternative equilibrium affinity method in pres...


Bioorg Med Chem 22: 2157-65 (2014)


Article DOI: 10.1016/j.bmc.2014.02.022
BindingDB Entry DOI: 10.7270/Q2ST7SSH
More data for this
Ligand-Target Pair
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