Compile Data Set for Download or QSAR
Found 24 Enz. Inhib. hit(s) with all data for entry = 50030542
TargetHexokinase-4(Homo sapiens (Human))
Banyu Tsukuba Research Institute

Curated by ChEMBL
LigandPNGBDBM50297767((R)-1-(2-(5-(4-(ethylsulfonyl)phenoxy)-2-(pyridin-...)
Show SMILES CCS(=O)(=O)c1ccc(Oc2cc3[nH]c(nc3cc2[C@H]2CCCN2C(C)=O)-c2ccccn2)cc1
Show InChI InChI=1S/C26H26N4O4S/c1-3-35(32,33)19-11-9-18(10-12-19)34-25-16-23-22(28-26(29-23)21-7-4-5-13-27-21)15-20(25)24-8-6-14-30(24)17(2)31/h4-5,7,9-13,15-16,24H,3,6,8,14H2,1-2H3,(H,28,29)/t24-/m1/s1
Affinity DataEC50:  360nMAssay Description:Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrop...More data for this Ligand-Target Pair
TargetHexokinase-4(Homo sapiens (Human))
Banyu Tsukuba Research Institute

Curated by ChEMBL
LigandPNGBDBM50297790((2-(5-(4-fluorophenoxy)-2-(pyridin-2-yl)-1H-benzo[...)
Show SMILES Fc1ccc(Oc2cc3[nH]c(nc3cc2C2CCCN2C(=O)c2ccccc2)-c2ccccn2)cc1
Show InChI InChI=1S/C29H23FN4O2/c30-20-11-13-21(14-12-20)36-27-18-25-24(32-28(33-25)23-9-4-5-15-31-23)17-22(27)26-10-6-16-34(26)29(35)19-7-2-1-3-8-19/h1-5,7-9,11-15,17-18,26H,6,10,16H2,(H,32,33)
Affinity DataEC50: >3.00E+4nMAssay Description:Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrop...More data for this Ligand-Target Pair
TargetHexokinase-4(Homo sapiens (Human))
Banyu Tsukuba Research Institute

Curated by ChEMBL
LigandPNGBDBM50297768(1-(2-(5-(3-fluorophenoxy)-2-(pyridin-2-yl)-1H-benz...)
Show SMILES CC(=O)N1CCCC1c1cc2nc([nH]c2cc1Oc1cccc(F)c1)-c1ccccn1
Show InChI InChI=1S/C24H21FN4O2/c1-15(30)29-11-5-9-22(29)18-13-20-21(28-24(27-20)19-8-2-3-10-26-19)14-23(18)31-17-7-4-6-16(25)12-17/h2-4,6-8,10,12-14,22H,5,9,11H2,1H3,(H,27,28)
Affinity DataEC50:  930nMAssay Description:Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrop...More data for this Ligand-Target Pair
TargetHexokinase-4(Homo sapiens (Human))
Banyu Tsukuba Research Institute

Curated by ChEMBL
LigandPNGBDBM50297769(1-(2-(5-phenoxy-2-(pyridin-2-yl)-1H-benzo[d]imidaz...)
Show SMILES CC(=O)N1CCCC1c1cc2nc([nH]c2cc1Oc1ccccc1)-c1ccccn1
Show InChI InChI=1S/C24H22N4O2/c1-16(29)28-13-7-11-22(28)18-14-20-21(15-23(18)30-17-8-3-2-4-9-17)27-24(26-20)19-10-5-6-12-25-19/h2-6,8-10,12,14-15,22H,7,11,13H2,1H3,(H,26,27)
Affinity DataEC50:  1.10E+3nMAssay Description:Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrop...More data for this Ligand-Target Pair
TargetHexokinase-4(Homo sapiens (Human))
Banyu Tsukuba Research Institute

Curated by ChEMBL
LigandPNGBDBM50297770(1-(2-(5-(4-(methylsulfonyl)phenoxy)-2-(pyridin-2-y...)
Show SMILES CC(=O)N1CCCC1c1cc2nc([nH]c2cc1Oc1ccc(cc1)S(C)(=O)=O)-c1ccccn1
Show InChI InChI=1S/C25H24N4O4S/c1-16(30)29-13-5-7-23(29)19-14-21-22(28-25(27-21)20-6-3-4-12-26-20)15-24(19)33-17-8-10-18(11-9-17)34(2,31)32/h3-4,6,8-12,14-15,23H,5,7,13H2,1-2H3,(H,27,28)
Affinity DataEC50:  1.10E+3nMAssay Description:Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrop...More data for this Ligand-Target Pair
TargetHexokinase-4(Homo sapiens (Human))
Banyu Tsukuba Research Institute

Curated by ChEMBL
LigandPNGBDBM50297771(1-(2-(5-(biphenyl-4-yloxy)-2-(pyridin-2-yl)-1H-ben...)
Show SMILES CC(=O)N1CCCC1c1cc2nc([nH]c2cc1Oc1ccc(cc1)-c1ccccc1)-c1ccccn1
Show InChI InChI=1S/C30H26N4O2/c1-20(35)34-17-7-11-28(34)24-18-26-27(33-30(32-26)25-10-5-6-16-31-25)19-29(24)36-23-14-12-22(13-15-23)21-8-3-2-4-9-21/h2-6,8-10,12-16,18-19,28H,7,11,17H2,1H3,(H,32,33)
Affinity DataEC50:  1.50E+3nMAssay Description:Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrop...More data for this Ligand-Target Pair
TargetHexokinase-4(Homo sapiens (Human))
Banyu Tsukuba Research Institute

Curated by ChEMBL
LigandPNGBDBM50297772(1-(2-(5-(4-(isopropylsulfonyl)phenoxy)-2-(pyridin-...)
Show SMILES CC(C)S(=O)(=O)c1ccc(Oc2cc3[nH]c(nc3cc2C2CCCN2C(C)=O)-c2ccccn2)cc1
Show InChI InChI=1S/C27H28N4O4S/c1-17(2)36(33,34)20-11-9-19(10-12-20)35-26-16-24-23(29-27(30-24)22-7-4-5-13-28-22)15-21(26)25-8-6-14-31(25)18(3)32/h4-5,7,9-13,15-17,25H,6,8,14H2,1-3H3,(H,29,30)
Affinity DataEC50:  1.50E+3nMAssay Description:Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrop...More data for this Ligand-Target Pair
TargetHexokinase-4(Homo sapiens (Human))
Banyu Tsukuba Research Institute

Curated by ChEMBL
LigandPNGBDBM50297773(4-(6-(1-acetylpyrrolidin-2-yl)-2-(pyridin-2-yl)-1H...)
Show SMILES CC(=O)N1CCCC1c1cc2nc([nH]c2cc1Oc1ccc(cc1)C(N)=O)-c1ccccn1
Show InChI InChI=1S/C25H23N5O3/c1-15(31)30-12-4-6-22(30)18-13-20-21(29-25(28-20)19-5-2-3-11-27-19)14-23(18)33-17-9-7-16(8-10-17)24(26)32/h2-3,5,7-11,13-14,22H,4,6,12H2,1H3,(H2,26,32)(H,28,29)
Affinity DataEC50:  1.60E+3nMAssay Description:Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrop...More data for this Ligand-Target Pair
TargetHexokinase-4(Homo sapiens (Human))
Banyu Tsukuba Research Institute

Curated by ChEMBL
LigandPNGBDBM50297774(1-(2-(5-(4-methoxyphenoxy)-2-(pyridin-2-yl)-1H-ben...)
Show SMILES COc1ccc(Oc2cc3[nH]c(nc3cc2C2CCCN2C(C)=O)-c2ccccn2)cc1
Show InChI InChI=1S/C25H24N4O3/c1-16(30)29-13-5-7-23(29)19-14-21-22(28-25(27-21)20-6-3-4-12-26-20)15-24(19)32-18-10-8-17(31-2)9-11-18/h3-4,6,8-12,14-15,23H,5,7,13H2,1-2H3,(H,27,28)
Affinity DataEC50:  1.70E+3nMAssay Description:Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrop...More data for this Ligand-Target Pair
TargetHexokinase-4(Homo sapiens (Human))
Banyu Tsukuba Research Institute

Curated by ChEMBL
LigandPNGBDBM50297775(3-(6-(1-acetylpyrrolidin-2-yl)-2-(pyridin-2-yl)-1H...)
Show SMILES CC(=O)N1CCCC1c1cc2nc([nH]c2cc1Oc1cccc(c1)C#N)-c1ccccn1
Show InChI InChI=1S/C25H21N5O2/c1-16(31)30-11-5-9-23(30)19-13-21-22(29-25(28-21)20-8-2-3-10-27-20)14-24(19)32-18-7-4-6-17(12-18)15-26/h2-4,6-8,10,12-14,23H,5,9,11H2,1H3,(H,28,29)
Affinity DataEC50:  1.90E+3nMAssay Description:Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrop...More data for this Ligand-Target Pair
TargetHexokinase-4(Homo sapiens (Human))
Banyu Tsukuba Research Institute

Curated by ChEMBL
LigandPNGBDBM50297776(4-(6-(1-acetylpyrrolidin-2-yl)-2-(pyridin-2-yl)-1H...)
Show SMILES CC(=O)N1CCCC1c1cc2nc([nH]c2cc1Oc1ccc(cc1)C#N)-c1ccccn1
Show InChI InChI=1S/C25H21N5O2/c1-16(31)30-12-4-6-23(30)19-13-21-22(29-25(28-21)20-5-2-3-11-27-20)14-24(19)32-18-9-7-17(15-26)8-10-18/h2-3,5,7-11,13-14,23H,4,6,12H2,1H3,(H,28,29)
Affinity DataEC50:  1.90E+3nMAssay Description:Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrop...More data for this Ligand-Target Pair
TargetHexokinase-4(Homo sapiens (Human))
Banyu Tsukuba Research Institute

Curated by ChEMBL
LigandPNGBDBM50297777(1-(2-(5-(4-nitrophenoxy)-2-(pyridin-2-yl)-1H-benzo...)
Show SMILES CC(=O)N1CCCC1c1cc2nc([nH]c2cc1Oc1ccc(cc1)[N+]([O-])=O)-c1ccccn1
Show InChI InChI=1S/C24H21N5O4/c1-15(30)28-12-4-6-22(28)18-13-20-21(27-24(26-20)19-5-2-3-11-25-19)14-23(18)33-17-9-7-16(8-10-17)29(31)32/h2-3,5,7-11,13-14,22H,4,6,12H2,1H3,(H,26,27)
Affinity DataEC50:  1.90E+3nMAssay Description:Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrop...More data for this Ligand-Target Pair
TargetHexokinase-4(Homo sapiens (Human))
Banyu Tsukuba Research Institute

Curated by ChEMBL
LigandPNGBDBM50297779(1-(2-(5-(3-methoxyphenoxy)-2-(pyridin-2-yl)-1H-ben...)
Show SMILES COc1cccc(Oc2cc3[nH]c(nc3cc2C2CCCN2C(C)=O)-c2ccccn2)c1
Show InChI InChI=1S/C25H24N4O3/c1-16(30)29-12-6-10-23(29)19-14-21-22(28-25(27-21)20-9-3-4-11-26-20)15-24(19)32-18-8-5-7-17(13-18)31-2/h3-5,7-9,11,13-15,23H,6,10,12H2,1-2H3,(H,27,28)
Affinity DataEC50:  2.40E+3nMAssay Description:Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrop...More data for this Ligand-Target Pair
TargetHexokinase-4(Homo sapiens (Human))
Banyu Tsukuba Research Institute

Curated by ChEMBL
LigandPNGBDBM50297780(CHEMBL556309 | ethyl 4-(6-(1-acetylpyrrolidin-2-yl...)
Show SMILES CCOC(=O)c1ccc(Oc2cc3[nH]c(nc3cc2C2CCCN2C(C)=O)-c2ccccn2)cc1
Show InChI InChI=1S/C27H26N4O4/c1-3-34-27(33)18-9-11-19(12-10-18)35-25-16-23-22(29-26(30-23)21-7-4-5-13-28-21)15-20(25)24-8-6-14-31(24)17(2)32/h4-5,7,9-13,15-16,24H,3,6,8,14H2,1-2H3,(H,29,30)
Affinity DataEC50:  2.70E+3nMAssay Description:Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrop...More data for this Ligand-Target Pair
TargetHexokinase-4(Homo sapiens (Human))
Banyu Tsukuba Research Institute

Curated by ChEMBL
LigandPNGBDBM50297781(1-(2-(5-(2-fluorophenoxy)-2-(pyridin-2-yl)-1H-benz...)
Show SMILES CC(=O)N1CCCC1c1cc2nc([nH]c2cc1Oc1ccccc1F)-c1ccccn1
Show InChI InChI=1S/C24H21FN4O2/c1-15(30)29-12-6-9-21(29)16-13-19-20(28-24(27-19)18-8-4-5-11-26-18)14-23(16)31-22-10-3-2-7-17(22)25/h2-5,7-8,10-11,13-14,21H,6,9,12H2,1H3,(H,27,28)
Affinity DataEC50:  3.00E+3nMAssay Description:Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrop...More data for this Ligand-Target Pair
TargetHexokinase-4(Homo sapiens (Human))
Banyu Tsukuba Research Institute

Curated by ChEMBL
LigandPNGBDBM50297782(1-(2-(5-(biphenyl-3-yloxy)-2-(pyridin-2-yl)-1H-ben...)
Show SMILES CC(=O)N1CCCC1c1cc2nc([nH]c2cc1Oc1cccc(c1)-c1ccccc1)-c1ccccn1
Show InChI InChI=1S/C30H26N4O2/c1-20(35)34-16-8-14-28(34)24-18-26-27(33-30(32-26)25-13-5-6-15-31-25)19-29(24)36-23-12-7-11-22(17-23)21-9-3-2-4-10-21/h2-7,9-13,15,17-19,28H,8,14,16H2,1H3,(H,32,33)
Affinity DataEC50:  7.40E+3nMAssay Description:Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrop...More data for this Ligand-Target Pair
TargetHexokinase-4(Homo sapiens (Human))
Banyu Tsukuba Research Institute

Curated by ChEMBL
LigandPNGBDBM50297783(1-(2-(5-(2-methoxyphenoxy)-2-(pyridin-2-yl)-1H-ben...)
Show SMILES COc1ccccc1Oc1cc2[nH]c(nc2cc1C1CCCN1C(C)=O)-c1ccccn1
Show InChI InChI=1S/C25H24N4O3/c1-16(30)29-13-7-9-21(29)17-14-19-20(28-25(27-19)18-8-5-6-12-26-18)15-24(17)32-23-11-4-3-10-22(23)31-2/h3-6,8,10-12,14-15,21H,7,9,13H2,1-2H3,(H,27,28)
Affinity DataEC50:  9.60E+3nMAssay Description:Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrop...More data for this Ligand-Target Pair
TargetHexokinase-4(Homo sapiens (Human))
Banyu Tsukuba Research Institute

Curated by ChEMBL
LigandPNGBDBM50297784(2-(6-(1-acetylpyrrolidin-2-yl)-2-(pyridin-2-yl)-1H...)
Show SMILES CC(=O)N1CCCC1c1cc2nc([nH]c2cc1Oc1ccccc1C#N)-c1ccccn1
Show InChI InChI=1S/C25H21N5O2/c1-16(31)30-12-6-9-22(30)18-13-20-21(29-25(28-20)19-8-4-5-11-27-19)14-24(18)32-23-10-3-2-7-17(23)15-26/h2-5,7-8,10-11,13-14,22H,6,9,12H2,1H3,(H,28,29)
Affinity DataEC50: >3.00E+4nMAssay Description:Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrop...More data for this Ligand-Target Pair
TargetHexokinase-4(Homo sapiens (Human))
Banyu Tsukuba Research Institute

Curated by ChEMBL
LigandPNGBDBM50297785(1-(2-(5-(4-fluorophenoxy)-2-(pyridin-2-yl)-1H-benz...)
Show SMILES CC(=O)N1CCCC1c1cc2nc([nH]c2cc1Oc1ccc(F)cc1)-c1ccccn1
Show InChI InChI=1S/C24H21FN4O2/c1-15(30)29-12-4-6-22(29)18-13-20-21(28-24(27-20)19-5-2-3-11-26-19)14-23(18)31-17-9-7-16(25)8-10-17/h2-3,5,7-11,13-14,22H,4,6,12H2,1H3,(H,27,28)
Affinity DataEC50:  1.10E+3nMAssay Description:Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrop...More data for this Ligand-Target Pair
TargetHexokinase-4(Homo sapiens (Human))
Banyu Tsukuba Research Institute

Curated by ChEMBL
LigandPNGBDBM50297786(CHEMBL550474 | ethyl 2-(5-(4-fluorophenoxy)-2-(pyr...)
Show SMILES CCOC(=O)N1CCCC1c1cc2nc([nH]c2cc1Oc1ccc(F)cc1)-c1ccccn1
Show InChI InChI=1S/C25H23FN4O3/c1-2-32-25(31)30-13-5-7-22(30)18-14-20-21(29-24(28-20)19-6-3-4-12-27-19)15-23(18)33-17-10-8-16(26)9-11-17/h3-4,6,8-12,14-15,22H,2,5,7,13H2,1H3,(H,28,29)
Affinity DataEC50:  5.47E+3nMAssay Description:Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrop...More data for this Ligand-Target Pair
TargetHexokinase-4(Homo sapiens (Human))
Banyu Tsukuba Research Institute

Curated by ChEMBL
LigandPNGBDBM50297787(1-(2-(5-(4-fluorophenoxy)-2-(pyridin-2-yl)-1H-benz...)
Show SMILES CCC(=O)N1CCCC1c1cc2nc([nH]c2cc1Oc1ccc(F)cc1)-c1ccccn1
Show InChI InChI=1S/C25H23FN4O2/c1-2-24(31)30-13-5-7-22(30)18-14-20-21(29-25(28-20)19-6-3-4-12-27-19)15-23(18)32-17-10-8-16(26)9-11-17/h3-4,6,8-12,14-15,22H,2,5,7,13H2,1H3,(H,28,29)
Affinity DataEC50:  6.10E+3nMAssay Description:Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrop...More data for this Ligand-Target Pair
TargetHexokinase-4(Homo sapiens (Human))
Banyu Tsukuba Research Institute

Curated by ChEMBL
LigandPNGBDBM50297788(5-(4-fluorophenoxy)-6-(1-(methylsulfonyl)pyrrolidi...)
Show SMILES CS(=O)(=O)N1CCCC1c1cc2nc([nH]c2cc1Oc1ccc(F)cc1)-c1ccccn1
Show InChI InChI=1S/C23H21FN4O3S/c1-32(29,30)28-12-4-6-21(28)17-13-19-20(27-23(26-19)18-5-2-3-11-25-18)14-22(17)31-16-9-7-15(24)8-10-16/h2-3,5,7-11,13-14,21H,4,6,12H2,1H3,(H,26,27)
Affinity DataEC50:  1.91E+4nMAssay Description:Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrop...More data for this Ligand-Target Pair
TargetHexokinase-4(Homo sapiens (Human))
Banyu Tsukuba Research Institute

Curated by ChEMBL
LigandPNGBDBM50297789(CHEMBL560204 | N-ethyl-2-(5-(4-fluorophenoxy)-2-(p...)
Show SMILES CCNC(=O)N1CCCC1c1cc2nc([nH]c2cc1Oc1ccc(F)cc1)-c1ccccn1
Show InChI InChI=1S/C25H24FN5O2/c1-2-27-25(32)31-13-5-7-22(31)18-14-20-21(30-24(29-20)19-6-3-4-12-28-19)15-23(18)33-17-10-8-16(26)9-11-17/h3-4,6,8-12,14-15,22H,2,5,7,13H2,1H3,(H,27,32)(H,29,30)
Affinity DataEC50: >3.00E+4nMAssay Description:Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrop...More data for this Ligand-Target Pair
TargetHexokinase-4(Homo sapiens (Human))
Banyu Tsukuba Research Institute

Curated by ChEMBL
LigandPNGBDBM50297767((R)-1-(2-(5-(4-(ethylsulfonyl)phenoxy)-2-(pyridin-...)
Show SMILES CCS(=O)(=O)c1ccc(Oc2cc3[nH]c(nc3cc2[C@H]2CCCN2C(C)=O)-c2ccccn2)cc1
Show InChI InChI=1S/C26H26N4O4S/c1-3-35(32,33)19-11-9-18(10-12-19)34-25-16-23-22(28-26(29-23)21-7-4-5-13-27-21)15-20(25)24-8-6-14-30(24)17(2)31/h4-5,7,9-13,15-16,24H,3,6,8,14H2,1-2H3,(H,28,29)/t24-/m1/s1
Affinity DataEC50:  630nMAssay Description:Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrop...More data for this Ligand-Target Pair