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Compile Data Set for Download or QSAR

Found 105 hits with Last Name = 'kats-kagan' and Initial = 'r'   
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-4


(Homo sapiens (Human))
BDBM249124
PNG
(US9453038, 1)
Show SMILES CCS(=O)(=O)c1ccc(Oc2cc3cc([nH]c3cc2C2CCC(=O)N2C)-c2ccc(CCC(=O)OC)cn2)cc1
PDB
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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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))
BDBM249125
PNG
(US9453038, 2)
Show SMILES CCS(=O)(=O)c1ccc(Oc2cc3cc([nH]c3cc2C2CCC(=O)N2C)-c2ccc(CCC(O)=O)cn2)cc1
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n/an/an/an/a 53.4n/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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(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
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n/an/an/an/a 797n/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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))
BDBM249127
PNG
(US9453038, 4)
Show SMILES COC(=O)CCc1ccc(Oc2cc3cc([nH]c3cc2C2CCC(=O)N2C)-c2ccc(cn2)C(F)(F)F)cc1
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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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))
BDBM249127
PNG
(US9453038, 4)
Show SMILES COC(=O)CCc1ccc(Oc2cc3cc([nH]c3cc2C2CCC(=O)N2C)-c2ccc(cn2)C(F)(F)F)cc1
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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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(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
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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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(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
PDB
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n/an/an/an/a 48n/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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(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/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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(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
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n/an/an/an/a 116n/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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(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/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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(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
PDB
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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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))
BDBM249135
PNG
(US9453038, 11)
Show SMILES CC(=O)N1CCCC1c1cc2[nH]c(cc2cc1Oc1ccc(nc1)C(=O)N1CCC1)-c1ccc(CCC(O)=O)cn1
PDB
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n/an/an/an/a 187n/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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(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
PDB
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n/an/an/an/a 53.6n/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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(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
PDB
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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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(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
PDB
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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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(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
PDB
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n/an/an/an/a 51.5n/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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(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
PDB
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n/an/an/an/a 111n/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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(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
PDB
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n/an/an/an/a 108n/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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(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
PDB
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n/an/an/an/a 81n/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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))
BDBM249141
PNG
(US9453038, 19)
Show SMILES COCc1ccc(Oc2cc3cc([nH]c3cc2C2CCC(=O)N2C)-c2ccc(CCC(O)=O)cn2)cn1
PDB
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n/an/an/an/a 71.8n/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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(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
PDB
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n/an/an/an/a 63.9n/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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))
BDBM249143
PNG
(US9453038, 21)
Show SMILES CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Oc1ccc(CCC(O)=O)cc1)-c1cnccn1
PDB
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n/an/an/an/a 39.1n/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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))
BDBM249144
PNG
(US9453038, 22)
Show SMILES CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Oc1ccc(CCC(O)=O)cc1)-c1ccccc1
PDB
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n/an/an/an/a 456n/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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))
BDBM249145
PNG
(US9453038, 23)
Show SMILES COC(=O)CCc1ccc(Oc2cc3cc([nH]c3cc2C2CCC(=O)N2C)-c2cnccn2)cc1
PDB
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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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))
BDBM249146
PNG
(US9453038, 24)
Show SMILES CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Oc1ccc(CCC(O)=O)cc1)-c1ccccn1
PDB
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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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))
BDBM249146
PNG
(US9453038, 24)
Show SMILES CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Oc1ccc(CCC(O)=O)cc1)-c1ccccn1
PDB
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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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))
BDBM249147
PNG
(US9453038, 25)
Show SMILES COC(=O)Cc1ccc(Oc2cc3cc([nH]c3cc2C2CCC(=O)N2C)-c2ccccn2)cc1
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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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))
BDBM249148
PNG
(US9453038, 26)
Show SMILES COC(=O)CCc1ccc(Oc2cc3cc([nH]c3cc2C2CCC(=O)N2C)-c2ccccn2)cc1
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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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))
BDBM249149
PNG
(US9453038, 27)
Show SMILES CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Oc1ccc(CC(O)=O)cc1)-c1ccccn1
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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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))
BDBM249150
PNG
(US9453038, 28)
Show SMILES COC(=O)CCc1ccc(nc1)-c1cc2cc(Sc3ccccn3)c(cc2[nH]1)C1CCC(=O)N1C
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n/an/an/an/a 281n/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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))
BDBM249150
PNG
(US9453038, 28)
Show SMILES COC(=O)CCc1ccc(nc1)-c1cc2cc(Sc3ccccn3)c(cc2[nH]1)C1CCC(=O)N1C
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n/an/an/an/a 157n/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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))
BDBM249150
PNG
(US9453038, 28)
Show SMILES COC(=O)CCc1ccc(nc1)-c1cc2cc(Sc3ccccn3)c(cc2[nH]1)C1CCC(=O)N1C
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n/an/an/an/a 710n/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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))
BDBM249151
PNG
(US9453038, 29)
Show SMILES CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Sc1ccccn1)-c1ccc(CCC(O)=O)cn1
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n/an/an/an/a 1.97E+3n/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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))
BDBM249151
PNG
(US9453038, 29)
Show SMILES CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Sc1ccccn1)-c1ccc(CCC(O)=O)cn1
PDB
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n/an/an/an/a 234n/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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(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
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n/an/an/an/a 49.1n/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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(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
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n/an/an/an/a 68.8n/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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(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
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n/an/an/an/a 65.1n/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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(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
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n/an/an/an/a 47.4n/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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(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
PDB
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n/an/an/an/a 118n/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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(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
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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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(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
PDB
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n/an/an/an/a 66.7n/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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(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
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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....


US Patent US9453038 (2016)


BindingDB Entry DOI: 10.7270/Q23X85KK
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))
BDBM50239050
PNG
(CHEMBL4079100)
Show SMILES Cc1ccc(Sc2ccc(Sc3nnc[nH]3)nc2C(=O)Nc2ncns2)cn1
Show InChI InChI=1S/C16H12N8OS3/c1-9-2-3-10(6-17-9)26-11-4-5-12(27-16-18-7-20-24-16)22-13(11)14(25)23-15-19-8-21-28-15/h2-8H,1H3,(H,18,20,24)(H,19,21,23,25)
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Article
PubMed
n/an/an/an/a 28n/an/an/an/a



Discovery, Preclinical and Early Development, Merck& Co., Inc., 2015 Galloping Hill Rd, Kenilworth, NJ 07033, USA. Electronic address: Jiayi_xu@merck.com.

Curated by ChEMBL


Assay Description
Activation of recombinant human glucokinase assessed as conversion of D-glucose to D-glucose-6-phosphate in presence of 10 mM glucose by G6PDH couple...


Bioorg Med Chem Lett 27: 2063-2068 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.088
BindingDB Entry DOI: 10.7270/Q2F191V1
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))
BDBM260374
PNG
(US9527838, 2)
Show SMILES COc1ccc(Sc2ccc(Sc3nncn3C)nc2C(=O)Nc2ncc(SCC(O)=O)s2)cc1
Show InChI InChI=1S/C21H18N6O4S4/c1-27-11-23-26-21(27)34-15-8-7-14(33-13-5-3-12(31-2)4-6-13)18(24-15)19(30)25-20-22-9-17(35-20)32-10-16(28)29/h3-9,11H,10H2,1-2H3,(H,28,29)(H,22,25,30)
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n/an/an/an/a 52n/an/an/an/a



Discovery, Preclinical and Early Development, Merck& Co., Inc., 2015 Galloping Hill Rd, Kenilworth, NJ 07033, USA. Electronic address: Jiayi_xu@merck.com.

Curated by ChEMBL


Assay Description
Activation of recombinant human glucokinase assessed as conversion of D-glucose to D-glucose-6-phosphate in presence of 10 mM glucose by G6PDH couple...


Bioorg Med Chem Lett 27: 2063-2068 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.088
BindingDB Entry DOI: 10.7270/Q2F191V1
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))
BDBM260387
PNG
(US9527838, 15)
Show SMILES COc1ccc(Sc2ccc(Sc3ccccn3)nc2C(=O)Nc2ncc(CCC(O)=O)s2)cc1
Show InChI InChI=1S/C24H20N4O4S3/c1-32-15-5-7-16(8-6-15)33-18-10-11-20(35-19-4-2-3-13-25-19)27-22(18)23(31)28-24-26-14-17(34-24)9-12-21(29)30/h2-8,10-11,13-14H,9,12H2,1H3,(H,29,30)(H,26,28,31)
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n/an/an/an/a 69n/an/an/an/a



Discovery, Preclinical and Early Development, Merck& Co., Inc., 2015 Galloping Hill Rd, Kenilworth, NJ 07033, USA. Electronic address: Jiayi_xu@merck.com.

Curated by ChEMBL


Assay Description
Activation of recombinant human glucokinase assessed as conversion of D-glucose to D-glucose-6-phosphate in presence of 10 mM glucose by G6PDH couple...


Bioorg Med Chem Lett 27: 2063-2068 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.088
BindingDB Entry DOI: 10.7270/Q2F191V1
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))
BDBM260389
PNG
(US9527838, 17)
Show SMILES COc1ccc(Sc2ccc(Sc3ccccn3)nc2C(=O)Nc2nc(CC(O)=O)cs2)cc1
Show InChI InChI=1S/C23H18N4O4S3/c1-31-15-5-7-16(8-6-15)33-17-9-10-19(34-18-4-2-3-11-24-18)26-21(17)22(30)27-23-25-14(13-32-23)12-20(28)29/h2-11,13H,12H2,1H3,(H,28,29)(H,25,27,30)
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n/an/an/an/a 49n/an/an/an/a



Discovery, Preclinical and Early Development, Merck& Co., Inc., 2015 Galloping Hill Rd, Kenilworth, NJ 07033, USA. Electronic address: Jiayi_xu@merck.com.

Curated by ChEMBL


Assay Description
Activation of recombinant human glucokinase assessed as conversion of D-glucose to D-glucose-6-phosphate in presence of 10 mM glucose by G6PDH couple...


Bioorg Med Chem Lett 27: 2063-2068 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.088
BindingDB Entry DOI: 10.7270/Q2F191V1
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))
BDBM260385
PNG
(US9527838, 13)
Show SMILES COc1ccc(Sc2ccc(Sc3ccccn3)nc2C(=O)Nc2nc(CC(O)=O)c(Cl)s2)cc1
Show InChI InChI=1S/C23H17ClN4O4S3/c1-32-13-5-7-14(8-6-13)33-16-9-10-18(34-17-4-2-3-11-25-17)27-20(16)22(31)28-23-26-15(12-19(29)30)21(24)35-23/h2-11H,12H2,1H3,(H,29,30)(H,26,28,31)
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n/an/an/an/a 5.70n/an/an/an/a



Discovery, Preclinical and Early Development, Merck& Co., Inc., 2015 Galloping Hill Rd, Kenilworth, NJ 07033, USA. Electronic address: Jiayi_xu@merck.com.

Curated by ChEMBL


Assay Description
Inhibition of cAMP PDE II enzyme


Bioorg Med Chem Lett 27: 2063-2068 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.088
BindingDB Entry DOI: 10.7270/Q2F191V1
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))
BDBM260383
PNG
(US9527838, 11)
Show SMILES COc1ccc(Sc2ccc(Sc3ccccn3)nc2C(=O)Nc2ncc(SCC(O)=O)s2)cc1
Show InChI InChI=1S/C23H18N4O4S4/c1-31-14-5-7-15(8-6-14)33-16-9-10-18(34-17-4-2-3-11-24-17)26-21(16)22(30)27-23-25-12-20(35-23)32-13-19(28)29/h2-12H,13H2,1H3,(H,28,29)(H,25,27,30)
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n/an/an/an/a 14n/an/an/an/a



Discovery, Preclinical and Early Development, Merck& Co., Inc., 2015 Galloping Hill Rd, Kenilworth, NJ 07033, USA. Electronic address: Jiayi_xu@merck.com.

Curated by ChEMBL


Assay Description
Activation of recombinant human glucokinase assessed as conversion of D-glucose to D-glucose-6-phosphate in presence of 10 mM glucose by G6PDH couple...


Bioorg Med Chem Lett 27: 2063-2068 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.088
BindingDB Entry DOI: 10.7270/Q2F191V1
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))
BDBM260404
PNG
(US9527838, 32)
Show SMILES OC(=O)Cc1nc(NC(=O)c2nc(Sc3ccccn3)ccc2Sc2ccc(F)cc2)sc1Cl
Show InChI InChI=1S/C22H14ClFN4O3S3/c23-20-14(11-18(29)30)26-22(34-20)28-21(31)19-15(32-13-6-4-12(24)5-7-13)8-9-17(27-19)33-16-3-1-2-10-25-16/h1-10H,11H2,(H,29,30)(H,26,28,31)
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n/an/an/an/a 9.60n/an/an/an/a



Discovery, Preclinical and Early Development, Merck& Co., Inc., 2015 Galloping Hill Rd, Kenilworth, NJ 07033, USA. Electronic address: Jiayi_xu@merck.com.

Curated by ChEMBL


Assay Description
Activation of recombinant human glucokinase assessed as conversion of D-glucose to D-glucose-6-phosphate in presence of 10 mM glucose by G6PDH couple...


Bioorg Med Chem Lett 27: 2063-2068 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.088
BindingDB Entry DOI: 10.7270/Q2F191V1
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))
BDBM50239040
PNG
(CHEMBL4086771)
Show SMILES CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Oc1ccc(nc1)S(C)(=O)=O)-c1ncc(C)s1
Show InChI InChI=1S/C23H22N4O4S2/c1-13-11-25-23(32-13)18-8-14-9-20(31-15-4-6-21(24-12-15)33(3,29)30)16(10-17(14)26-18)19-5-7-22(28)27(19)2/h4,6,8-12,19,26H,5,7H2,1-3H3
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
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UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 5.5n/an/an/an/a



Merck& Co., Inc.

Curated by ChEMBL


Assay Description
Activation of recombinant human glucokinase assessed as conversion of D-glucose to D-glucose-6-phosphate in presence of 2.5 mM glucose by G6PDH coupl...


Bioorg Med Chem Lett 27: 2069-2073 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.085
BindingDB Entry DOI: 10.7270/Q2DZ0BM6
More data for this
Ligand-Target Pair
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