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Patent code US9453038

Compile Data Set for Download or QSAR
Found 42 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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=1S/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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n/an/an/an/a 36.4n/an/an/an/a



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))
BDBM249158
PNG
(US9453038, 36)
Show SMILES CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Oc1ccc(cc1)S(C)(=O)=O)-c1ncc(CCC(O)=O)s1
Show InChI InChI=1S/C26H25N3O6S2/c1-29-22(8-9-24(29)30)19-13-20-15(11-21(28-20)26-27-14-17(36-26)5-10-25(31)32)12-23(19)35-16-3-6-18(7-4-16)37(2,33)34/h3-4,6-7,11-14,22,28H,5,8-10H2,1-2H3,(H,31,32)
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n/an/an/an/a 66.7n/an/an/an/a



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))
BDBM249138
PNG
(US9453038, 16)
Show SMILES CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Oc1ccc(cc1)S(C)(=O)=O)-c1ccc(CCC(O)=O)cn1
Show InChI InChI=1S/C28H27N3O6S/c1-31-25(10-11-27(31)32)21-15-23-18(14-26(21)37-19-5-7-20(8-6-19)38(2,35)36)13-24(30-23)22-9-3-17(16-29-22)4-12-28(33)34/h3,5-9,13-16,25,30H,4,10-12H2,1-2H3,(H,33,34)
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n/an/an/an/a 51.5n/an/an/an/a



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))
BDBM249150
PNG
(US9453038, 28)
Show SMILES COC(=O)CCc1ccc(nc1)-c1cc2cc(Sc3ccccn3)c(cc2[nH]1)C1CCC(=O)N1C
Show InChI InChI=1S/C27H26N4O3S/c1-31-23(9-10-26(31)32)19-15-21-18(14-24(19)35-25-5-3-4-12-28-25)13-22(30-21)20-8-6-17(16-29-20)7-11-27(33)34-2/h3-6,8,12-16,23,30H,7,9-11H2,1-2H3
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n/an/an/an/a 710n/an/an/an/a



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))
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=1S/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/an/a



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))
BDBM249125
PNG
(US9453038, 2)
Show SMILES CCS(=O)(=O)c1ccc(Oc2cc3cc([nH]c3cc2C2CCC(=O)N2C)-c2ccc(CCC(O)=O)cn2)cc1
Show InChI InChI=1S/C29H29N3O6S/c1-3-39(36,37)21-8-6-20(7-9-21)38-27-15-19-14-25(23-10-4-18(17-30-23)5-13-29(34)35)31-24(19)16-22(27)26-11-12-28(33)32(26)2/h4,6-10,14-17,26,31H,3,5,11-13H2,1-2H3,(H,34,35)
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n/an/an/an/a 53.4n/an/an/an/a



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))
BDBM249127
PNG
(US9453038, 4)
Show SMILES COC(=O)CCc1ccc(Oc2cc3cc([nH]c3cc2C2CCC(=O)N2C)-c2ccc(cn2)C(F)(F)F)cc1
Show InChI InChI=1S/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/an/a



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))
BDBM249140
PNG
(US9453038, 18)
Show SMILES CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Oc1ccc(nc1)S(C)(=O)=O)-c1ccc(OCC(O)=O)cn1
Show InChI InChI=1S/C26H24N4O7S/c1-30-22(6-8-25(30)31)18-11-20-15(10-23(18)37-17-4-7-24(28-13-17)38(2,34)35)9-21(29-20)19-5-3-16(12-27-19)36-14-26(32)33/h3-5,7,9-13,22,29H,6,8,14H2,1-2H3,(H,32,33)
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n/an/an/an/a 81n/an/an/an/a



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))
BDBM249142
PNG
(US9453038, 20)
Show SMILES CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Oc1ccc(CC(O)=O)cc1)-c1ccc(cn1)C(F)(F)F
Show InChI InChI=1S/C27H22F3N3O4/c1-33-23(8-9-25(33)34)19-13-21-16(11-22(32-21)20-7-4-17(14-31-20)27(28,29)30)12-24(19)37-18-5-2-15(3-6-18)10-26(35)36/h2-7,11-14,23,32H,8-10H2,1H3,(H,35,36)
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n/an/an/an/a 63.9n/an/an/an/a



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))
BDBM249143
PNG
(US9453038, 21)
Show SMILES CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Oc1ccc(CCC(O)=O)cc1)-c1cnccn1
Show InChI InChI=1S/C26H24N4O4/c1-30-23(7-8-25(30)31)19-14-20-17(12-21(29-20)22-15-27-10-11-28-22)13-24(19)34-18-5-2-16(3-6-18)4-9-26(32)33/h2-3,5-6,10-15,23,29H,4,7-9H2,1H3,(H,32,33)
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n/an/an/an/a 39.1n/an/an/an/a



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))
BDBM249146
PNG
(US9453038, 24)
Show SMILES CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Oc1ccc(CCC(O)=O)cc1)-c1ccccn1
Show InChI InChI=1S/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/an/a



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))
BDBM249146
PNG
(US9453038, 24)
Show SMILES CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Oc1ccc(CCC(O)=O)cc1)-c1ccccn1
Show InChI InChI=1S/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/an/a



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))
BDBM249150
PNG
(US9453038, 28)
Show SMILES COC(=O)CCc1ccc(nc1)-c1cc2cc(Sc3ccccn3)c(cc2[nH]1)C1CCC(=O)N1C
Show InChI InChI=1S/C27H26N4O3S/c1-31-23(9-10-26(31)32)19-15-21-18(14-24(19)35-25-5-3-4-12-28-25)13-22(30-21)20-8-6-17(16-29-20)7-11-27(33)34-2/h3-6,8,12-16,23,30H,7,9-11H2,1-2H3
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n/an/an/an/a 157n/an/an/an/a



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))
BDBM249151
PNG
(US9453038, 29)
Show SMILES CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Sc1ccccn1)-c1ccc(CCC(O)=O)cn1
Show InChI InChI=1S/C26H24N4O3S/c1-30-22(8-9-25(30)31)18-14-20-17(13-23(18)34-24-4-2-3-11-27-24)12-21(29-20)19-7-5-16(15-28-19)6-10-26(32)33/h2-5,7,11-15,22,29H,6,8-10H2,1H3,(H,32,33)
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n/an/an/an/a 234n/an/an/an/a



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))
BDBM249124
PNG
(US9453038, 1)
Show SMILES CCS(=O)(=O)c1ccc(Oc2cc3cc([nH]c3cc2C2CCC(=O)N2C)-c2ccc(CCC(=O)OC)cn2)cc1
Show InChI InChI=1S/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/an/a



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))
BDBM249132
PNG
(US9453038, 8)
Show SMILES CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Oc1ccc(nc1)S(C)(=O)=O)-c1ccc(cn1)C(=O)NCCC(O)=O
Show InChI InChI=1S/C28H27N5O7S/c1-33-23(6-8-26(33)34)19-13-21-17(12-24(19)40-18-4-7-25(31-15-18)41(2,38)39)11-22(32-21)20-5-3-16(14-30-20)28(37)29-10-9-27(35)36/h3-5,7,11-15,23,32H,6,8-10H2,1-2H3,(H,29,37)(H,35,36)
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n/an/an/an/a 116n/an/an/an/a



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))
BDBM249135
PNG
(US9453038, 11)
Show SMILES CC(=O)N1CCCC1c1cc2[nH]c(cc2cc1Oc1ccc(nc1)C(=O)N1CCC1)-c1ccc(CCC(O)=O)cn1
Show InChI InChI=1S/C31H31N5O5/c1-19(37)36-13-2-4-28(36)23-16-26-21(14-27(34-26)24-8-5-20(17-32-24)6-10-30(38)39)15-29(23)41-22-7-9-25(33-18-22)31(40)35-11-3-12-35/h5,7-9,14-18,28,34H,2-4,6,10-13H2,1H3,(H,38,39)
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n/an/an/an/a 187n/an/an/an/a



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))
BDBM249136
PNG
(US9453038, 12)
Show SMILES CCS(=O)(=O)c1ccc(Oc2cc3cc([nH]c3cc2C2CCC(=O)N2C)-c2ccc(cn2)P(C)(O)=O)cc1
Show InChI InChI=1S/C27H28N3O6PS/c1-4-38(34,35)20-8-5-18(6-9-20)36-26-14-17-13-24(22-10-7-19(16-28-22)37(3,32)33)29-23(17)15-21(26)25-11-12-27(31)30(25)2/h5-10,13-16,25,29H,4,11-12H2,1-3H3,(H,32,33)
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n/an/an/an/a 53.6n/an/an/an/a



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=1S/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/an/a



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=1S/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/an/a



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))
BDBM249139
PNG
(US9453038, 17)
Show SMILES CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Oc1ccc(nc1)S(C)(=O)=O)-c1ccc(CC(C)(C)C(O)=O)cn1
Show InChI InChI=1S/C29H30N4O6S/c1-29(2,28(35)36)14-17-5-7-21(30-15-17)23-11-18-12-25(39-19-6-9-26(31-16-19)40(4,37)38)20(13-22(18)32-23)24-8-10-27(34)33(24)3/h5-7,9,11-13,15-16,24,32H,8,10,14H2,1-4H3,(H,35,36)
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n/an/an/an/a 108n/an/an/an/a



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))
BDBM249144
PNG
(US9453038, 22)
Show SMILES CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Oc1ccc(CCC(O)=O)cc1)-c1ccccc1
Show InChI InChI=1S/C28H26N2O4/c1-30-25(12-13-27(30)31)22-17-24-20(15-23(29-24)19-5-3-2-4-6-19)16-26(22)34-21-10-7-18(8-11-21)9-14-28(32)33/h2-8,10-11,15-17,25,29H,9,12-14H2,1H3,(H,32,33)
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n/an/an/an/a 456n/an/an/an/a



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))
BDBM249147
PNG
(US9453038, 25)
Show SMILES COC(=O)Cc1ccc(Oc2cc3cc([nH]c3cc2C2CCC(=O)N2C)-c2ccccn2)cc1
Show InChI InChI=1S/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/an/a



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=1S/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/an/a



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))
BDBM249127
PNG
(US9453038, 4)
Show SMILES COC(=O)CCc1ccc(Oc2cc3cc([nH]c3cc2C2CCC(=O)N2C)-c2ccc(cn2)C(F)(F)F)cc1
Show InChI InChI=1S/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/an/a



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))
BDBM249138
PNG
(US9453038, 16)
Show SMILES CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Oc1ccc(cc1)S(C)(=O)=O)-c1ccc(CCC(O)=O)cn1
Show InChI InChI=1S/C28H27N3O6S/c1-31-25(10-11-27(31)32)21-15-23-18(14-26(21)37-19-5-7-20(8-6-19)38(2,35)36)13-24(30-23)22-9-3-17(16-29-22)4-12-28(33)34/h3,5-9,13-16,25,30H,4,10-12H2,1-2H3,(H,33,34)
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n/an/an/an/a 111n/an/an/an/a



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))
BDBM249150
PNG
(US9453038, 28)
Show SMILES COC(=O)CCc1ccc(nc1)-c1cc2cc(Sc3ccccn3)c(cc2[nH]1)C1CCC(=O)N1C
Show InChI InChI=1S/C27H26N4O3S/c1-31-23(9-10-26(31)32)19-15-21-18(14-24(19)35-25-5-3-4-12-28-25)13-22(30-21)20-8-6-17(16-29-20)7-11-27(33)34-2/h3-6,8,12-16,23,30H,7,9-11H2,1-2H3
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n/an/an/an/a 281n/an/an/an/a



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))
BDBM249152
PNG
(US9453038, 30)
Show SMILES CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Oc1ccc(nc1)S(C)(=O)=O)-c1nc(CC(O)=O)c(Cl)s1
Show InChI InChI=1S/C24H21ClN4O6S2/c1-29-18(4-6-21(29)30)14-9-15-12(7-17(27-15)24-28-16(10-22(31)32)23(25)36-24)8-19(14)35-13-3-5-20(26-11-13)37(2,33)34/h3,5,7-9,11,18,27H,4,6,10H2,1-2H3,(H,31,32)
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n/an/an/an/a 49.1n/an/an/an/a



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=1S/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/an/a



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))
BDBM249133
PNG
(US9453038, 9)
Show SMILES CS(=O)(=O)c1ccc(Oc2cc3cc([nH]c3nc2CN2CCCC2=O)-c2ccc(CCC(O)=O)cn2)cn1
Show InChI InChI=1S/C26H25N5O6S/c1-38(35,36)23-8-6-18(14-28-23)37-22-12-17-11-20(19-7-4-16(13-27-19)5-9-25(33)34)29-26(17)30-21(22)15-31-10-2-3-24(31)32/h4,6-8,11-14H,2-3,5,9-10,15H2,1H3,(H,29,30)(H,33,34)
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n/an/an/an/a 533n/an/an/an/a



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))
BDBM249151
PNG
(US9453038, 29)
Show SMILES CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Sc1ccccn1)-c1ccc(CCC(O)=O)cn1
Show InChI InChI=1S/C26H24N4O3S/c1-30-22(8-9-25(30)31)18-14-20-17(13-23(18)34-24-4-2-3-11-27-24)12-21(29-20)19-7-5-16(15-28-19)6-10-26(32)33/h2-5,7,11-15,22,29H,6,8-10H2,1H3,(H,32,33)
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n/an/an/an/a 1.97E+3n/an/an/an/a



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))
BDBM249141
PNG
(US9453038, 19)
Show SMILES COCc1ccc(Oc2cc3cc([nH]c3cc2C2CCC(=O)N2C)-c2ccc(CCC(O)=O)cn2)cn1
Show InChI InChI=1S/C28H28N4O5/c1-32-25(8-9-27(32)33)21-13-23-18(12-26(21)37-20-6-5-19(16-36-2)29-15-20)11-24(31-23)22-7-3-17(14-30-22)4-10-28(34)35/h3,5-7,11-15,25,31H,4,8-10,16H2,1-2H3,(H,34,35)
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n/an/an/an/a 71.8n/an/an/an/a



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))
BDBM249154
PNG
(US9453038, 32)
Show SMILES COC(=O)Cc1csc(n1)-c1cc2cc(Oc3ccc(cc3)S(C)(=O)=O)c(cc2[nH]1)C1CCC(=O)N1C
Show InChI InChI=1S/C26H25N3O6S2/c1-29-22(8-9-24(29)30)19-13-20-15(10-21(28-20)26-27-16(14-36-26)12-25(31)34-2)11-23(19)35-17-4-6-18(7-5-17)37(3,32)33/h4-7,10-11,13-14,22,28H,8-9,12H2,1-3H3
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n/an/an/an/a 65.1n/an/an/an/a



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))
BDBM249155
PNG
(US9453038, 33)
Show SMILES CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Oc1ccc(cc1)S(C)(=O)=O)-c1nc(CC(O)=O)c(Cl)s1
Show InChI InChI=1S/C25H22ClN3O6S2/c1-29-20(7-8-22(29)30)16-11-17-13(9-19(27-17)25-28-18(12-23(31)32)24(26)36-25)10-21(16)35-14-3-5-15(6-4-14)37(2,33)34/h3-6,9-11,20,27H,7-8,12H2,1-2H3,(H,31,32)
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n/an/an/an/a 47.4n/an/an/an/a



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))
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=1S/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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n/an/an/an/a 48n/an/an/an/a



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))
BDBM249153
PNG
(US9453038, 31)
Show SMILES CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Oc1ccc(nc1)S(C)(=O)=O)-c1ncc(CCC(O)=O)s1
Show InChI InChI=1S/C25H24N4O6S2/c1-29-20(5-7-23(29)30)17-11-18-14(9-19(28-18)25-27-13-16(36-25)4-8-24(31)32)10-21(17)35-15-3-6-22(26-12-15)37(2,33)34/h3,6,9-13,20,28H,4-5,7-8H2,1-2H3,(H,31,32)
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n/an/an/an/a 68.8n/an/an/an/a



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))
BDBM249126
PNG
(US9453038, 3)
Show SMILES CCS(=O)(=O)c1ccc(Oc2cc3cc([nH]c3cc2C2CCC(=O)N2CC(O)=O)-c2ccc(cn2)C(F)(F)F)cc1
Show InChI InChI=1S/C28H24F3N3O6S/c1-2-41(38,39)19-6-4-18(5-7-19)40-25-12-16-11-23(21-8-3-17(14-32-21)28(29,30)31)33-22(16)13-20(25)24-9-10-26(35)34(24)15-27(36)37/h3-8,11-14,24,33H,2,9-10,15H2,1H3,(H,36,37)
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n/an/an/an/a 797n/an/an/an/a



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))
BDBM249131
PNG
(US9453038, 7)
Show SMILES CS(=O)(=O)c1ccc(Oc2cc3cc([nH]c3cc2Oc2ccccc2F)-c2ccc(CCC(O)=O)cn2)cc1
Show InChI InChI=1S/C29H23FN2O6S/c1-39(35,36)21-10-8-20(9-11-21)37-27-15-19-14-25(23-12-6-18(17-31-23)7-13-29(33)34)32-24(19)16-28(27)38-26-5-3-2-4-22(26)30/h2-6,8-12,14-17,32H,7,13H2,1H3,(H,33,34)
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n/an/an/an/a 774n/an/an/an/a



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=1S/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/an/a



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=1S/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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UniChem
US Patent
n/an/an/an/a 4.30n/an/an/an/a



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))
BDBM249156
PNG
(US9453038, 34)
Show SMILES CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Oc1ccc(cc1)S(C)(=O)=O)-c1nc(CC(O)=O)cs1
Show InChI InChI=1S/C25H23N3O6S2/c1-28-21(7-8-23(28)29)18-12-19-14(9-20(27-19)25-26-15(13-35-25)11-24(30)31)10-22(18)34-16-3-5-17(6-4-16)36(2,32)33/h3-6,9-10,12-13,21,27H,7-8,11H2,1-2H3,(H,30,31)
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n/an/an/an/a 118n/an/an/an/a



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))
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=1S/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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US Patent
n/an/an/an/a 13.9n/an/an/an/a



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
* indicates data uncertainty>20%