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Compile Data Set for Download or QSAR

Found 962 hits of ec50 data for polymerid = 10491,4164   
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
Hexokinase type IV


(Homo sapiens (Human))
BDBM249124
PNG
(US9453038, 1)
Show SMILES CCS(=O)(=O)c1ccc(Oc2cc3cc([nH]c3cc2C2CCC(=O)N2C)-c2ccc(CCC(=O)OC)cn2)cc1
Show InChI InChI=1/C30H31N3O6S/c1-4-40(36,37)22-9-7-21(8-10-22)39-28-16-20-15-26(24-11-5-19(18-31-24)6-14-30(35)38-3)32-25(20)17-23(28)27-12-13-29(34)33(27)2/h5,7-11,15-18,27,32H,4,6,12-14H2,1-3H3
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n/an/an/an/a 1.90n/an/an/a30



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To test the exemplified compounds, the following assay was employed. Recombinant human liver glucokinase was expressed as a FLAG fusion protein in E....


Citation and Details
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM249145
PNG
(US9453038, 23)
Show SMILES COC(=O)CCc1ccc(Oc2cc3cc([nH]c3cc2C2CCC(=O)N2C)-c2cnccn2)cc1
Show InChI InChI=1/C27H26N4O4/c1-31-24(8-9-26(31)32)20-15-21-18(13-22(30-21)23-16-28-11-12-29-23)14-25(20)35-19-6-3-17(4-7-19)5-10-27(33)34-2/h3-4,6-7,11-16,24,30H,5,8-10H2,1-2H3
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n/an/an/an/a 2.10n/an/an/a30



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To test the exemplified compounds, the following assay was employed. Recombinant human liver glucokinase was expressed as a FLAG fusion protein in E....


Citation and Details
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM249137
PNG
(US9453038, 15)
Show SMILES COC(=O)CCc1ccc(nc1)-c1cc2cc(Oc3ccc(cc3)S(C)(=O)=O)c(cc2[nH]1)C1CCC(=O)N1C
Show InChI InChI=1/C29H29N3O6S/c1-32-26(11-12-28(32)33)22-16-24-19(15-27(22)38-20-6-8-21(9-7-20)39(3,35)36)14-25(31-24)23-10-4-18(17-30-23)5-13-29(34)37-2/h4,6-10,14-17,26,31H,5,11-13H2,1-3H3
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n/an/an/an/a 3.80n/an/an/a30



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To test the exemplified compounds, the following assay was employed. Recombinant human liver glucokinase was expressed as a FLAG fusion protein in E....


Citation and Details
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM249148
PNG
(US9453038, 26)
Show SMILES COC(=O)CCc1ccc(Oc2cc3cc([nH]c3cc2C2CCC(=O)N2C)-c2ccccn2)cc1
Show InChI InChI=1/C28H27N3O4/c1-31-25(11-12-27(31)32)21-17-23-19(15-24(30-23)22-5-3-4-14-29-22)16-26(21)35-20-9-6-18(7-10-20)8-13-28(33)34-2/h3-7,9-10,14-17,25,30H,8,11-13H2,1-2H3
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n/an/an/an/a 4.30n/an/an/a30



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To test the exemplified compounds, the following assay was employed. Recombinant human liver glucokinase was expressed as a FLAG fusion protein in E....


Citation and Details
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50008283
PNG
(CHEMBL3235148)
Show SMILES CCNC(=O)Cc1csc(NC(=O)c2cc(Oc3ccc(cc3)S(C)(=O)=O)cc(c2)-c2ncccc2C)n1
Show InChI InChI=1S/C27H26N4O5S2/c1-4-28-24(32)15-20-16-37-27(30-20)31-26(33)19-12-18(25-17(2)6-5-11-29-25)13-22(14-19)36-21-7-9-23(10-8-21)38(3,34)35/h5-14,16H,4,15H2,1-3H3,(H,28,32)(H,30,31,33)
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n/an/an/an/a 5n/an/an/an/a



Yuhan Research Institute

Curated by ChEMBL


Assay Description
Activation of recombinant human pancreatic glucokinase using 10 mM glucose by spectrophotometry


Bioorg Med Chem 22: 2280-93 (2014)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50089134
PNG
(CHEMBL3577728)
Show SMILES COC[C@H](C)Oc1cc(cc(c1)C(=O)Nc1ccn(C)n1)C#Cc1cccc(NCCN2CCCC2)c1
Show InChI InChI=1/C29H35N5O3/c1-22(21-36-3)37-27-19-24(17-25(20-27)29(35)31-28-11-15-33(2)32-28)10-9-23-7-6-8-26(18-23)30-12-16-34-13-4-5-14-34/h6-8,11,15,17-20,22,30H,4-5,12-14,16,21H2,1-3H3,(H,31,32,35)/t22-/s2
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n/an/an/an/a 6n/an/an/an/a



Yuhan Research Institute

Curated by ChEMBL


Assay Description
Activation of recombinant human pancreatic glucokinase using 10 mM glucose as substrate by G6PDH coupled assay


ACS Med Chem Lett 6: 296-301 (2015)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50089139
PNG
(CHEMBL3577715)
Show SMILES COC[C@H](C)Oc1cc(cc(c1)C(=O)Nc1ccn(C)n1)C#CCOC1CCCCO1
Show InChI InChI=1/C23H29N3O5/c1-17(16-28-3)31-20-14-18(7-6-12-30-22-8-4-5-11-29-22)13-19(15-20)23(27)24-21-9-10-26(2)25-21/h9-10,13-15,17,22H,4-5,8,11-12,16H2,1-3H3,(H,24,25,27)/t17-,22?/s2
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n/an/an/an/a 6n/an/an/an/a



Yuhan Research Institute

Curated by ChEMBL


Assay Description
Activation of recombinant human pancreatic glucokinase using 10 mM glucose as substrate by G6PDH coupled assay


ACS Med Chem Lett 6: 296-301 (2015)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50089180
PNG
(CHEMBL3577735)
Show SMILES COC[C@H](C)Oc1cc(cc(c1)C(=O)Nc1ccn(C)n1)C#Cc1cccc(OCCN2CCCC2)c1
Show InChI InChI=1/C29H34N4O4/c1-22(21-35-3)37-27-19-24(17-25(20-27)29(34)30-28-11-14-32(2)31-28)10-9-23-7-6-8-26(18-23)36-16-15-33-12-4-5-13-33/h6-8,11,14,17-20,22H,4-5,12-13,15-16,21H2,1-3H3,(H,30,31,34)/t22-/s2
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n/an/an/an/a 6n/an/an/an/a



Yuhan Research Institute

Curated by ChEMBL


Assay Description
Activation of recombinant human pancreatic glucokinase using 10 mM glucose as substrate by G6PDH coupled assay


ACS Med Chem Lett 6: 296-301 (2015)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50089108
PNG
(CHEMBL3577727)
Show SMILES COC[C@H](C)Oc1cc(cc(c1)C(=O)Nc1ccn(C)n1)C#Cc1cccc(NCCN(C)C)c1
Show InChI InChI=1/C27H33N5O3/c1-20(19-34-5)35-25-17-22(15-23(18-25)27(33)29-26-11-13-32(4)30-26)10-9-21-7-6-8-24(16-21)28-12-14-31(2)3/h6-8,11,13,15-18,20,28H,12,14,19H2,1-5H3,(H,29,30,33)/t20-/s2
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n/an/an/an/a 6n/an/an/an/a



Yuhan Research Institute

Curated by ChEMBL


Assay Description
Activation of recombinant human pancreatic glucokinase using 10 mM glucose as substrate by G6PDH coupled assay


ACS Med Chem Lett 6: 296-301 (2015)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50089135
PNG
(CHEMBL3577729)
Show SMILES COC[C@H](C)Oc1cc(cc(c1)C(=O)Nc1ccn(C)n1)C#Cc1cccc(NCCN2CCCCC2)c1
Show InChI InChI=1/C30H37N5O3/c1-23(22-37-3)38-28-20-25(18-26(21-28)30(36)32-29-12-16-34(2)33-29)11-10-24-8-7-9-27(19-24)31-13-17-35-14-5-4-6-15-35/h7-9,12,16,18-21,23,31H,4-6,13-15,17,22H2,1-3H3,(H,32,33,36)/t23-/s2
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n/an/an/an/a 6n/an/an/an/a



Yuhan Research Institute

Curated by ChEMBL


Assay Description
Activation of recombinant human pancreatic glucokinase using 10 mM glucose as substrate by G6PDH coupled assay


ACS Med Chem Lett 6: 296-301 (2015)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50089181
PNG
(CHEMBL3577736)
Show SMILES COC[C@H](C)Oc1cc(cc(c1)C(=O)Nc1ccn(C)n1)C#Cc1cccc(OCCN2CCCCC2)c1
Show InChI InChI=1/C30H36N4O4/c1-23(22-36-3)38-28-20-25(18-26(21-28)30(35)31-29-12-15-33(2)32-29)11-10-24-8-7-9-27(19-24)37-17-16-34-13-5-4-6-14-34/h7-9,12,15,18-21,23H,4-6,13-14,16-17,22H2,1-3H3,(H,31,32,35)/t23-/s2
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n/an/an/an/a 7n/an/an/an/a



Yuhan Research Institute

Curated by ChEMBL


Assay Description
Activation of recombinant human pancreatic glucokinase using 10 mM glucose as substrate by G6PDH coupled assay


ACS Med Chem Lett 6: 296-301 (2015)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50008306
PNG
(CHEMBL3235155)
Show SMILES COCC(C)NCc1csc(NC(=O)c2cc(Oc3ccc(cc3)S(C)(=O)=O)cc(c2)-c2ncccc2C)n1
Show InChI InChI=1S/C28H30N4O5S2/c1-18-6-5-11-29-26(18)20-12-21(14-24(13-20)37-23-7-9-25(10-8-23)39(4,34)35)27(33)32-28-31-22(17-38-28)15-30-19(2)16-36-3/h5-14,17,19,30H,15-16H2,1-4H3,(H,31,32,33)
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n/an/an/an/a 8n/an/an/an/a



Yuhan Research Institute

Curated by ChEMBL


Assay Description
Activation of recombinant human pancreatic glucokinase using 10 mM glucose by spectrophotometry


Bioorg Med Chem 22: 2280-93 (2014)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM249157
PNG
(US9453038, 35)
Show SMILES COC(=O)CCc1cnc(s1)-c1cc2cc(Oc3ccc(cc3)S(C)(=O)=O)c(cc2[nH]1)C1CCC(=O)N1C
Show InChI InChI=1/C27H27N3O6S2/c1-30-23(9-10-25(30)31)20-14-21-16(13-24(20)36-17-4-7-19(8-5-17)38(3,33)34)12-22(29-21)27-28-15-18(37-27)6-11-26(32)35-2/h4-5,7-8,12-15,23,29H,6,9-11H2,1-3H3
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n/an/an/an/a 8.90n/an/an/a30



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To test the exemplified compounds, the following assay was employed. Recombinant human liver glucokinase was expressed as a FLAG fusion protein in E....


Citation and Details
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50089177
PNG
(CHEMBL3577732)
Show SMILES COC[C@H](C)Oc1cc(cc(c1)C(=O)Nc1ccn(C)n1)C#Cc1cccc(NCCn2ccnc2C)c1
Show InChI InChI=1/C29H32N6O3/c1-21(20-37-4)38-27-18-24(16-25(19-27)29(36)32-28-10-13-34(3)33-28)9-8-23-6-5-7-26(17-23)31-12-15-35-14-11-30-22(35)2/h5-7,10-11,13-14,16-19,21,31H,12,15,20H2,1-4H3,(H,32,33,36)/t21-/s2
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n/an/an/an/a 9n/an/an/an/a



Yuhan Research Institute

Curated by ChEMBL


Assay Description
Activation of recombinant human pancreatic glucokinase using 10 mM glucose as substrate by G6PDH coupled assay


ACS Med Chem Lett 6: 296-301 (2015)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50300593
PNG
(3-methyl-2-(4-(1-methyl-1H-pyrazol-3-ylamino)quina...)
Show SMILES Cc1cccc(C#N)c1Oc1ccc2ncnc(Nc3ccn(C)n3)c2c1
Show InChI InChI=1S/C20H16N6O/c1-13-4-3-5-14(11-21)19(13)27-15-6-7-17-16(10-15)20(23-12-22-17)24-18-8-9-26(2)25-18/h3-10,12H,1-2H3,(H,22,23,24,25)
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n/an/an/an/a 10n/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase...


Bioorg Med Chem Lett 19: 5531-8 (2009)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM249127
PNG
(US9453038, 4)
Show SMILES COC(=O)CCc1ccc(Oc2cc3cc([nH]c3cc2C2CCC(=O)N2C)-c2ccc(cn2)C(F)(F)F)cc1
Show InChI InChI=1/C29H26F3N3O4/c1-35-25(10-11-27(35)36)21-15-23-18(13-24(34-23)22-9-6-19(16-33-22)29(30,31)32)14-26(21)39-20-7-3-17(4-8-20)5-12-28(37)38-2/h3-4,6-9,13-16,25,34H,5,10-12H2,1-2H3
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n/an/an/an/a 11.4n/an/an/a30



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To test the exemplified compounds, the following assay was employed. Recombinant human liver glucokinase was expressed as a FLAG fusion protein in E....


Citation and Details
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50145874
PNG
(CHEMBL3764079)
Show SMILES CS(=O)(=O)c1ccc(cc1Cl)C(=C\C1CCCC1)\c1cc2cccnc2[nH]1
Show InChI InChI=1S/C21H21ClN2O2S/c1-27(25,26)20-9-8-15(12-18(20)22)17(11-14-5-2-3-6-14)19-13-16-7-4-10-23-21(16)24-19/h4,7-14H,2-3,5-6H2,1H3,(H,23,24)/b17-11-
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n/an/an/an/a 12n/an/an/an/a



Servier Research Institute of Medicinal Chemistry

Curated by ChEMBL


Assay Description
Activation of recombinant human glucokinase assessed as NADPH formation using glucose as substrate incubated for 30 mins in presence of NADP+ and glu...


Citation and Details
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50089173
PNG
(CHEMBL3577720)
Show SMILES COC[C@H](C)Oc1cc(cc(c1)C(=O)Nc1ccn(C)n1)C#Cc1ccc2[nH]ccc2c1
Show InChI InChI=1/C25H24N4O3/c1-17(16-31-3)32-22-14-19(5-4-18-6-7-23-20(12-18)8-10-26-23)13-21(15-22)25(30)27-24-9-11-29(2)28-24/h6-15,17,26H,16H2,1-3H3,(H,27,28,30)/t17-/s2
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n/an/an/an/a 12n/an/an/an/a



Yuhan Research Institute

Curated by ChEMBL


Assay Description
Activation of recombinant human pancreatic glucokinase using 10 mM glucose as substrate by G6PDH coupled assay


ACS Med Chem Lett 6: 296-301 (2015)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM249134
PNG
(US9453038, 10)
Show SMILES COC(=O)CCc1ccc(nc1)-c1cc2cc(Oc3ccc(nc3)C(=O)N3CCC3)c(cc2[nH]1)C1CCCN1C(C)=O
Show InChI InChI=1/C32H33N5O5/c1-20(38)37-14-3-5-29(37)24-17-27-22(15-28(35-27)25-9-6-21(18-33-25)7-11-31(39)41-2)16-30(24)42-23-8-10-26(34-19-23)32(40)36-12-4-13-36/h6,8-10,15-19,29,35H,3-5,7,11-14H2,1-2H3
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n/an/an/an/a 13.9n/an/an/a30



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To test the exemplified compounds, the following assay was employed. Recombinant human liver glucokinase was expressed as a FLAG fusion protein in E....


Citation and Details
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50041606
PNG
(CHEMBL3358432)
Show SMILES CCc1ncccc1Oc1cc(CC2CCCCC2)cnc1NC(=O)NC
Show InChI InChI=1S/C21H28N4O2/c1-3-17-18(10-7-11-23-17)27-19-13-16(12-15-8-5-4-6-9-15)14-24-20(19)25-21(26)22-2/h7,10-11,13-15H,3-6,8-9,12H2,1-2H3,(H2,22,24,25,26)
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n/an/an/an/a 14n/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Activation of human recombinant Glucokinase measured over 5 mins by G6-PD coupled assay in presence of 5 mM glucose


ACS Med Chem Lett 5: 1284-9 (2014)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM249146
PNG
(US9453038, 24)
Show SMILES CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Oc1ccc(CCC(O)=O)cc1)-c1ccccn1
Show InChI InChI=1/C27H25N3O4/c1-30-24(10-11-26(30)31)20-16-22-18(14-23(29-22)21-4-2-3-13-28-21)15-25(20)34-19-8-5-17(6-9-19)7-12-27(32)33/h2-6,8-9,13-16,24,29H,7,10-12H2,1H3,(H,32,33)
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n/an/an/an/a 15.1n/an/an/a30



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To test the exemplified compounds, the following assay was employed. Recombinant human liver glucokinase was expressed as a FLAG fusion protein in E....


Citation and Details
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50089218
PNG
(CHEMBL3577737)
Show SMILES COC[C@H](C)Oc1cc(cc(c1)C(=O)Nc1ccn(C)n1)C#Cc1cccc(OCCN2CCOCC2)c1
Show InChI InChI=1/C29H34N4O5/c1-22(21-35-3)38-27-19-24(17-25(20-27)29(34)30-28-9-10-32(2)31-28)8-7-23-5-4-6-26(18-23)37-16-13-33-11-14-36-15-12-33/h4-6,9-10,17-20,22H,11-16,21H2,1-3H3,(H,30,31,34)/t22-/s2
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n/an/an/an/a 16n/an/an/an/a



Yuhan Research Institute

Curated by ChEMBL


Assay Description
Activation of recombinant human pancreatic glucokinase using 10 mM glucose as substrate by G6PDH coupled assay


ACS Med Chem Lett 6: 296-301 (2015)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM249146
PNG
(US9453038, 24)
Show SMILES CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Oc1ccc(CCC(O)=O)cc1)-c1ccccn1
Show InChI InChI=1/C27H25N3O4/c1-30-24(10-11-26(30)31)20-16-22-18(14-23(29-22)21-4-2-3-13-28-21)15-25(20)34-19-8-5-17(6-9-19)7-12-27(32)33/h2-6,8-9,13-16,24,29H,7,10-12H2,1H3,(H,32,33)
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n/an/an/an/a 17.1n/an/an/a30



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To test the exemplified compounds, the following assay was employed. Recombinant human liver glucokinase was expressed as a FLAG fusion protein in E....


Citation and Details
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50183222
PNG
((S)-6-(3-isopropoxy-5-(1-phenylpropan-2-yloxy)benz...)
Show SMILES CC(C)Oc1cc(O[C@@H](C)Cc2ccccc2)cc(c1)C(=O)Nc1ccc(cn1)C(O)=O
Show InChI InChI=1S/C25H26N2O5/c1-16(2)31-21-12-20(24(28)27-23-10-9-19(15-26-23)25(29)30)13-22(14-21)32-17(3)11-18-7-5-4-6-8-18/h4-10,12-17H,11H2,1-3H3,(H,29,30)(H,26,27,28)/t17-/m0/s1
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n/an/an/an/a 20n/an/an/an/a



AstraZeneca R&D

Curated by ChEMBL


Assay Description
Activation of His-tagged recombinant glucokinase expressed in Escherichia coli using [14C]-glucose substrate by spectrophotometrically


Bioorg Med Chem Lett 21: 3467-70 (2011)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50304377
PNG
(3-({5-[4-(Ethylsulfonyl)phenoxy]-2-(pyridin-2-yl)-...)
Show SMILES CCS(=O)(=O)c1ccc(Oc2cc3[nH]c(nc3cc2Cn2c(O)coc2=O)-c2ccccn2)cc1
Show InChI InChI=1S/C24H20N4O6S/c1-2-35(31,32)17-8-6-16(7-9-17)34-21-12-20-19(26-23(27-20)18-5-3-4-10-25-18)11-15(21)13-28-22(29)14-33-24(28)30/h3-12,14,29H,2,13H2,1H3,(H,26,27)
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n/an/an/an/a 20n/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Activation of human liver glucokinase expressed in CHO cells at 10 mM glucose concentration by glucose-6-phosphate coupled continous spectrophotometr...


Bioorg Med Chem 17: 7042-51 (2009)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50183222
PNG
((S)-6-(3-isopropoxy-5-(1-phenylpropan-2-yloxy)benz...)
Show SMILES CC(C)Oc1cc(O[C@@H](C)Cc2ccccc2)cc(c1)C(=O)Nc1ccc(cn1)C(O)=O
Show InChI InChI=1S/C25H26N2O5/c1-16(2)31-21-12-20(24(28)27-23-10-9-19(15-26-23)25(29)30)13-22(14-21)32-17(3)11-18-7-5-4-6-8-18/h4-10,12-17H,11H2,1-3H3,(H,29,30)(H,26,27,28)/t17-/m0/s1
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n/an/an/an/a 20n/an/an/an/a



AstraZeneca R&D

Curated by ChEMBL


Assay Description
Activitation of glucokinase


Bioorg Med Chem Lett 16: 2705-9 (2006)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50089136
PNG
(CHEMBL3577730)
Show SMILES COC[C@H](C)Oc1cc(cc(c1)C(=O)Nc1ccn(C)n1)C#Cc1cccc(NCCN2CCOCC2)c1
Show InChI InChI=1/C29H35N5O4/c1-22(21-36-3)38-27-19-24(17-25(20-27)29(35)31-28-9-11-33(2)32-28)8-7-23-5-4-6-26(18-23)30-10-12-34-13-15-37-16-14-34/h4-6,9,11,17-20,22,30H,10,12-16,21H2,1-3H3,(H,31,32,35)/t22-/s2
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n/an/an/an/a 20n/an/an/an/a



Yuhan Research Institute

Curated by ChEMBL


Assay Description
Activation of recombinant human pancreatic glucokinase using 10 mM glucose as substrate by G6PDH coupled assay


ACS Med Chem Lett 6: 296-301 (2015)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50300599
PNG
(6-(3-bromopyridin-2-yloxy)-N-(1-methyl-1H-pyrazol-...)
Show SMILES Cn1ccc(Nc2ncnc3ccc(Oc4ncccc4Br)cc23)n1
Show InChI InChI=1S/C17H13BrN6O/c1-24-8-6-15(23-24)22-16-12-9-11(4-5-14(12)20-10-21-16)25-17-13(18)3-2-7-19-17/h2-10H,1H3,(H,20,21,22,23)
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n/an/an/an/a 20n/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase...


Bioorg Med Chem Lett 19: 5531-8 (2009)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM249147
PNG
(US9453038, 25)
Show SMILES COC(=O)Cc1ccc(Oc2cc3cc([nH]c3cc2C2CCC(=O)N2C)-c2ccccn2)cc1
Show InChI InChI=1/C27H25N3O4/c1-30-24(10-11-26(30)31)20-16-22-18(14-23(29-22)21-5-3-4-12-28-21)15-25(20)34-19-8-6-17(7-9-19)13-27(32)33-2/h3-9,12,14-16,24,29H,10-11,13H2,1-2H3
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n/an/an/an/a 21n/an/an/a30



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To test the exemplified compounds, the following assay was employed. Recombinant human liver glucokinase was expressed as a FLAG fusion protein in E....


Citation and Details
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50089143
PNG
(CHEMBL3577719)
Show SMILES COC[C@H](C)Oc1cc(cc(c1)C(=O)Nc1ccn(C)n1)C#Cc1ccccc1OC
Show InChI InChI=1/C24H25N3O4/c1-17(16-29-3)31-21-14-18(9-10-19-7-5-6-8-22(19)30-4)13-20(15-21)24(28)25-23-11-12-27(2)26-23/h5-8,11-15,17H,16H2,1-4H3,(H,25,26,28)/t17-/s2
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n/an/an/an/a 21n/an/an/an/a



Yuhan Research Institute

Curated by ChEMBL


Assay Description
Activation of recombinant human pancreatic glucokinase using 10 mM glucose as substrate by G6PDH coupled assay


ACS Med Chem Lett 6: 296-301 (2015)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM249127
PNG
(US9453038, 4)
Show SMILES COC(=O)CCc1ccc(Oc2cc3cc([nH]c3cc2C2CCC(=O)N2C)-c2ccc(cn2)C(F)(F)F)cc1
Show InChI InChI=1/C29H26F3N3O4/c1-35-25(10-11-27(35)36)21-15-23-18(13-24(34-23)22-9-6-19(16-33-22)29(30,31)32)14-26(21)39-20-7-3-17(4-8-20)5-12-28(37)38-2/h3-4,6-9,13-16,25,34H,5,10-12H2,1-2H3
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n/an/an/an/a 21.8n/an/an/a30



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To test the exemplified compounds, the following assay was employed. Recombinant human liver glucokinase was expressed as a FLAG fusion protein in E....


Citation and Details
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM249159
PNG
(US9453038, 37)
Show SMILES CCOP(=O)(Cc1cnc(s1)-c1cc2cc(Oc3ccc(nc3)S(C)(=O)=O)c(cc2[nH]1)C1CCC(=O)N1C)OCC
Show InChI InChI=1/C27H31N4O7PS2/c1-5-36-39(33,37-6-2)16-19-15-29-27(40-19)22-11-17-12-24(38-18-7-9-25(28-14-18)41(4,34)35)20(13-21(17)30-22)23-8-10-26(32)31(23)3/h7,9,11-15,23,30H,5-6,8,10,16H2,1-4H3
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n/an/an/an/a 23.5n/an/an/a30



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To test the exemplified compounds, the following assay was employed. Recombinant human liver glucokinase was expressed as a FLAG fusion protein in E....


Citation and Details
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM249149
PNG
(US9453038, 27)
Show SMILES CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Oc1ccc(CC(O)=O)cc1)-c1ccccn1
Show InChI InChI=1/C26H23N3O4/c1-29-23(9-10-25(29)30)19-15-21-17(13-22(28-21)20-4-2-3-11-27-20)14-24(19)33-18-7-5-16(6-8-18)12-26(31)32/h2-8,11,13-15,23,28H,9-10,12H2,1H3,(H,31,32)
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n/an/an/an/a 23.8n/an/an/a30



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To test the exemplified compounds, the following assay was employed. Recombinant human liver glucokinase was expressed as a FLAG fusion protein in E....


Citation and Details
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM249137
PNG
(US9453038, 15)
Show SMILES COC(=O)CCc1ccc(nc1)-c1cc2cc(Oc3ccc(cc3)S(C)(=O)=O)c(cc2[nH]1)C1CCC(=O)N1C
Show InChI InChI=1/C29H29N3O6S/c1-32-26(11-12-28(32)33)22-16-24-19(15-27(22)38-20-6-8-21(9-7-20)39(3,35)36)14-25(31-24)23-10-4-18(17-30-23)5-13-29(34)37-2/h4,6-10,14-17,26,31H,5,11-13H2,1-3H3
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n/an/an/an/a 24.6n/an/an/a30



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To test the exemplified compounds, the following assay was employed. Recombinant human liver glucokinase was expressed as a FLAG fusion protein in E....


Citation and Details
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50089142
PNG
(CHEMBL3577718)
Show SMILES COC[C@H](C)Oc1cc(cc(c1)C(=O)Nc1ccn(C)n1)C#CCSC1CCCC1
Show InChI InChI=1/C23H29N3O3S/c1-17(16-28-3)29-20-14-18(7-6-12-30-21-8-4-5-9-21)13-19(15-20)23(27)24-22-10-11-26(2)25-22/h10-11,13-15,17,21H,4-5,8-9,12,16H2,1-3H3,(H,24,25,27)/t17-/s2
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n/an/an/an/a 25n/an/an/an/a



Yuhan Research Institute

Curated by ChEMBL


Assay Description
Activation of recombinant human pancreatic glucokinase using 10 mM glucose as substrate by G6PDH coupled assay


ACS Med Chem Lett 6: 296-301 (2015)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50321004
PNG
((R)-2-(4-(Cyclopropylsulfonyl)phenyl)-N-(4-isoprop...)
Show SMILES CC(C)c1csc(NC(=O)[C@H](CC2CCOCC2)c2ccc(cc2)S(=O)(=O)C2CC2)n1
Show InChI InChI=1S/C23H30N2O4S2/c1-15(2)21-14-30-23(24-21)25-22(26)20(13-16-9-11-29-12-10-16)17-3-5-18(6-4-17)31(27,28)19-7-8-19/h3-6,14-16,19-20H,7-13H2,1-2H3,(H,24,25,26)/t20-/m1/s1
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n/an/an/an/a 26n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Activation of human glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH by spectrometry


Bioorg Med Chem 18: 3875-84 (2010)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50089176
PNG
(CHEMBL3577723)
Show SMILES COC[C@H](C)Oc1cc(cc(c1)C(=O)Nc1ccn(C)n1)C#Cc1cccc(N)c1
Show InChI InChI=1/C23H24N4O3/c1-16(15-29-3)30-21-13-18(8-7-17-5-4-6-20(24)12-17)11-19(14-21)23(28)25-22-9-10-27(2)26-22/h4-6,9-14,16H,15,24H2,1-3H3,(H,25,26,28)/t16-/s2
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n/an/an/an/a 27n/an/an/an/a



Yuhan Research Institute

Curated by ChEMBL


Assay Description
Activation of recombinant human pancreatic glucokinase using 10 mM glucose as substrate by G6PDH coupled assay


ACS Med Chem Lett 6: 296-301 (2015)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50381609
PNG
(CHEMBL2022798)
Show SMILES CC(C)=CCOc1cc(Oc2ccc(cc2)S(=O)(=O)C2CC2)cc(c1)C(=O)Nc1nccs1
Show InChI InChI=1S/C24H24N2O5S2/c1-16(2)9-11-30-19-13-17(23(27)26-24-25-10-12-32-24)14-20(15-19)31-18-3-5-21(6-4-18)33(28,29)22-7-8-22/h3-6,9-10,12-15,22H,7-8,11H2,1-2H3,(H,25,26,27)
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n/an/an/an/a 28.3n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by s...


Bioorg Med Chem 20: 2982-91 (2012)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50344150
PNG
((S)-6-(3-(2,2-difluoro-2-phenylethoxy)-5-(1-methox...)
Show SMILES COC[C@H](C)Oc1cc(OCC(F)(F)c2ccccc2)cc(c1)C(=O)Nc1ccc(cn1)C(O)=O
Show InChI InChI=1S/C25H24F2N2O6/c1-16(14-33-2)35-21-11-18(23(30)29-22-9-8-17(13-28-22)24(31)32)10-20(12-21)34-15-25(26,27)19-6-4-3-5-7-19/h3-13,16H,14-15H2,1-2H3,(H,31,32)(H,28,29,30)/t16-/m0/s1
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n/an/an/an/a 30n/an/an/an/a



AstraZeneca R&D

Curated by ChEMBL


Assay Description
Activation of His-tagged recombinant glucokinase expressed in Escherichia coli using [14C]-glucose substrate by spectrophotometrically


Bioorg Med Chem Lett 21: 3467-70 (2011)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50300602
PNG
(CHEMBL578638 | N-(1-ethyl-1H-pyrazol-3-yl)-6-(2-fl...)
Show SMILES CCn1ccc(Nc2ncnc3ccc(Oc4c(F)cccc4S(C)(=O)=O)cc23)n1
Show InChI InChI=1S/C20H18FN5O3S/c1-3-26-10-9-18(25-26)24-20-14-11-13(7-8-16(14)22-12-23-20)29-19-15(21)5-4-6-17(19)30(2,27)28/h4-12H,3H2,1-2H3,(H,22,23,24,25)
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n/an/an/an/a 30n/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase...


Bioorg Med Chem Lett 19: 5531-8 (2009)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50089174
PNG
(CHEMBL3577721)
Show SMILES COC[C@H](C)Oc1cc(cc(c1)C(=O)Nc1ccn(C)n1)C#Cc1ccc2OCOc2c1
Show InChI InChI=1/C24H23N3O5/c1-16(14-29-3)32-20-11-18(5-4-17-6-7-21-22(12-17)31-15-30-21)10-19(13-20)24(28)25-23-8-9-27(2)26-23/h6-13,16H,14-15H2,1-3H3,(H,25,26,28)/t16-/s2
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n/an/an/an/a 30n/an/an/an/a



Yuhan Research Institute

Curated by ChEMBL


Assay Description
Activation of recombinant human pancreatic glucokinase using 10 mM glucose as substrate by G6PDH coupled assay


ACS Med Chem Lett 6: 296-301 (2015)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50300588
PNG
(6-(2,6-difluorophenoxy)-N-(1-methyl-1H-pyrazol-3-y...)
Show SMILES Cn1ccc(Nc2ncnc3ccc(Oc4c(F)cccc4F)cc23)n1
Show InChI InChI=1S/C18H13F2N5O/c1-25-8-7-16(24-25)23-18-12-9-11(5-6-15(12)21-10-22-18)26-17-13(19)3-2-4-14(17)20/h2-10H,1H3,(H,21,22,23,24)
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n/an/an/an/a 30n/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase...


Bioorg Med Chem Lett 19: 5531-8 (2009)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50320996
PNG
(6-(3-((S)-1-methoxypropan-2-yloxy)-5-((S)-1-phenyl...)
Show SMILES COC[C@H](C)Oc1cc(O[C@@H](C)Cc2ccccc2)cc(c1)C(=O)Nc1ccc(cn1)C(O)=O
Show InChI InChI=1S/C26H28N2O6/c1-17(11-19-7-5-4-6-8-19)33-22-12-21(13-23(14-22)34-18(2)16-32-3)25(29)28-24-10-9-20(15-27-24)26(30)31/h4-10,12-15,17-18H,11,16H2,1-3H3,(H,30,31)(H,27,28,29)/t17-,18-/m0/s1
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n/an/an/an/a 30n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Activation of human glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH by spectrometry


Bioorg Med Chem 18: 3875-84 (2010)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50320996
PNG
(6-(3-((S)-1-methoxypropan-2-yloxy)-5-((S)-1-phenyl...)
Show SMILES COC[C@H](C)Oc1cc(O[C@@H](C)Cc2ccccc2)cc(c1)C(=O)Nc1ccc(cn1)C(O)=O
Show InChI InChI=1S/C26H28N2O6/c1-17(11-19-7-5-4-6-8-19)33-22-12-21(13-23(14-22)34-18(2)16-32-3)25(29)28-24-10-9-20(15-27-24)26(30)31/h4-10,12-15,17-18H,11,16H2,1-3H3,(H,30,31)(H,27,28,29)/t17-,18-/m0/s1
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n/an/an/an/a 30n/an/an/an/a



AstraZeneca R&D

Curated by ChEMBL


Assay Description
Activation of His-tagged recombinant glucokinase expressed in Escherichia coli using [14C]-glucose substrate by spectrophotometrically


Bioorg Med Chem Lett 21: 3467-70 (2011)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50344145
PNG
(6-(3-((S)-1-(5-chlorofuran-2-yl)propan-2-yloxy)-5-...)
Show SMILES COC[C@H](C)Oc1cc(O[C@@H](C)Cc2ccc(Cl)o2)cc(c1)C(=O)Nc1ccc(cn1)C(O)=O
Show InChI InChI=1S/C24H25ClN2O7/c1-14(8-18-5-6-21(25)34-18)32-19-9-17(10-20(11-19)33-15(2)13-31-3)23(28)27-22-7-4-16(12-26-22)24(29)30/h4-7,9-12,14-15H,8,13H2,1-3H3,(H,29,30)(H,26,27,28)/t14-,15-/m0/s1
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n/an/an/an/a 30n/an/an/an/a



AstraZeneca R&D

Curated by ChEMBL


Assay Description
Activation of His-tagged recombinant glucokinase expressed in Escherichia coli using [14C]-glucose substrate by spectrophotometrically


Bioorg Med Chem Lett 21: 3467-70 (2011)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50008307
PNG
(CHEMBL3235156)
Show SMILES COC(CNCc1csc(NC(=O)c2cc(Oc3ccc(cc3)S(C)(=O)=O)cc(c2)-c2ncccc2C)n1)OC
Show InChI InChI=1S/C28H30N4O6S2/c1-18-6-5-11-30-26(18)19-12-20(14-23(13-19)38-22-7-9-24(10-8-22)40(4,34)35)27(33)32-28-31-21(17-39-28)15-29-16-25(36-2)37-3/h5-14,17,25,29H,15-16H2,1-4H3,(H,31,32,33)
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n/an/an/an/a 33n/an/an/an/a



Yuhan Research Institute

Curated by ChEMBL


Assay Description
Activation of recombinant human pancreatic glucokinase using 10 mM glucose by spectrophotometry


Bioorg Med Chem 22: 2280-93 (2014)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50089175
PNG
(CHEMBL3577722)
Show SMILES COC[C@H](C)Oc1cc(cc(c1)C(=O)Nc1ccn(C)n1)C#Cc1ccc(N)cc1
Show InChI InChI=1/C23H24N4O3/c1-16(15-29-3)30-21-13-18(5-4-17-6-8-20(24)9-7-17)12-19(14-21)23(28)25-22-10-11-27(2)26-22/h6-14,16H,15,24H2,1-3H3,(H,25,26,28)/t16-/s2
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n/an/an/an/a 34n/an/an/an/a



Yuhan Research Institute

Curated by ChEMBL


Assay Description
Activation of recombinant human pancreatic glucokinase using 10 mM glucose as substrate by G6PDH coupled assay


ACS Med Chem Lett 6: 296-301 (2015)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM249129
PNG
(US9453038, 5)
Show SMILES CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Oc1ccc(CCC(O)=O)cc1)-c1ccc(cn1)C(F)(F)F
Show InChI InChI=1/C28H24F3N3O4/c1-34-24(9-10-26(34)35)20-14-22-17(12-23(33-22)21-8-5-18(15-32-21)28(29,30)31)13-25(20)38-19-6-2-16(3-7-19)4-11-27(36)37/h2-3,5-8,12-15,24,33H,4,9-11H2,1H3,(H,36,37)
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US Patent
n/an/an/an/a 36.4n/an/an/a30



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To test the exemplified compounds, the following assay was employed. Recombinant human liver glucokinase was expressed as a FLAG fusion protein in E....


Citation and Details
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50089104
PNG
(CHEMBL3577725)
Show SMILES COC[C@H](C)Oc1cc(cc(c1)C(=O)Nc1ccn(C)n1)C#Cc1cccc(c1)N(C)C
Show InChI InChI=1/C25H28N4O3/c1-18(17-31-5)32-23-15-20(10-9-19-7-6-8-22(14-19)28(2)3)13-21(16-23)25(30)26-24-11-12-29(4)27-24/h6-8,11-16,18H,17H2,1-5H3,(H,26,27,30)/t18-/s2
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n/an/an/an/a 37n/an/an/an/a



Yuhan Research Institute

Curated by ChEMBL


Assay Description
Activation of recombinant human pancreatic glucokinase using 10 mM glucose as substrate by G6PDH coupled assay


ACS Med Chem Lett 6: 296-301 (2015)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50294470
PNG
(6-(4H-1,2,4-triazol-3-ylthio)-3-(phenylthio)-N-(th...)
Show SMILES O=C(Nc1nccs1)c1nc(Sc2nnc[nH]2)ccc1Sc1ccccc1
Show InChI InChI=1S/C17H12N6OS3/c24-15(22-16-18-8-9-25-16)14-12(26-11-4-2-1-3-5-11)6-7-13(21-14)27-17-19-10-20-23-17/h1-10H,(H,18,22,24)(H,19,20,23)
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n/an/an/an/a 38n/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Activation of glucokinase


Bioorg Med Chem Lett 19: 2718-21 (2009)

More data for this
Ligand-Target Pair
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