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Compile Data Set for Download or QSAR

Found 690 hits with Last Name = 'gibbs' and Initial = 'ac'   
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
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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6n/an/an/an/an/an/an/an/a



Janssen Pharmaceutical Research and Development, LLC

Curated by ChEMBL


Assay Description
Binding affinity to DHFR (unknown origin) by NMR analysis


J Med Chem 57: 7819-37 (2014)


Article DOI: 10.1021/jm500325k
BindingDB Entry DOI: 10.7270/Q2JW8GH3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ketohexokinase


(Homo sapiens (Human))
BDBM50389319
PNG
(CHEMBL2063924)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC2(CNC2)C1
Show InChI InChI=1S/C23H28N8S/c1-32-17-5-3-2-4-16(17)28-21-18-19(20(27-14-26-18)25-10-15-6-7-15)29-22(30-21)31-9-8-23(13-31)11-24-12-23/h2-5,14-15,24H,6-13H2,1H3,(H,25,26,27)(H,28,29,30)
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n/an/a 2n/an/an/an/an/an/a



Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC


Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50128164
PNG
(3-((3-(1,1,2,2-tetrafluoroethoxy)benzyl)(3-(4-chlo...)
Show SMILES CCc1cc(Oc2cccc(c2)N(CC(O)C(F)(F)F)Cc2cccc(OC(F)(F)C(F)F)c2)ccc1Cl
Show InChI InChI=1S/C26H23ClF7NO3/c1-2-17-12-20(9-10-22(17)27)37-19-7-4-6-18(13-19)35(15-23(36)25(30,31)32)14-16-5-3-8-21(11-16)38-26(33,34)24(28)29/h3-13,23-24,36H,2,14-15H2,1H3
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n/an/a 3n/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CETP (unknown origin)-mediated transfer of [3H]cholesteryl ester from HDL donar particles to LDL acceptor particles in presence of buff...


J Med Chem 52: 1768-72 (2009)


Article DOI: 10.1021/jm801319d
BindingDB Entry DOI: 10.7270/Q2QZ29VG
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50128164
PNG
(3-((3-(1,1,2,2-tetrafluoroethoxy)benzyl)(3-(4-chlo...)
Show SMILES CCc1cc(Oc2cccc(c2)N(CC(O)C(F)(F)F)Cc2cccc(OC(F)(F)C(F)F)c2)ccc1Cl
Show InChI InChI=1S/C26H23ClF7NO3/c1-2-17-12-20(9-10-22(17)27)37-19-7-4-6-18(13-19)35(15-23(36)25(30,31)32)14-16-5-3-8-21(11-16)38-26(33,34)24(28)29/h3-13,23-24,36H,2,14-15H2,1H3
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n/an/a 3n/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CETP (unknown origin)-mediated transfer of [3H]cholesteryl ester from HDL donar particles to LDL acceptor particles


J Med Chem 52: 1768-72 (2009)


Article DOI: 10.1021/jm801319d
BindingDB Entry DOI: 10.7270/Q2QZ29VG
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380277
PNG
(CHEMBL2017244)
Show SMILES COCCNc1ncnc2c(Nc3ccccc3SC)nc(nc12)N1CCNCC1
Show InChI InChI=1S/C20H26N8OS/c1-29-12-9-22-18-17-16(23-13-24-18)19(25-14-5-3-4-6-15(14)30-2)27-20(26-17)28-10-7-21-8-11-28/h3-6,13,21H,7-12H2,1-2H3,(H,22,23,24)(H,25,26,27)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380280
PNG
(CHEMBL2017248)
Show SMILES CSc1ccccc1Nc1nc(nc2c(N)ncnc12)N1CCNCC1
Show InChI InChI=1S/C17H20N8S/c1-26-12-5-3-2-4-11(12)22-16-14-13(15(18)21-10-20-14)23-17(24-16)25-8-6-19-7-9-25/h2-5,10,19H,6-9H2,1H3,(H2,18,20,21)(H,22,23,24)
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n/an/a 7.10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380257
PNG
(CHEMBL2017253)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CC2(CNC2)C1
Show InChI InChI=1S/C22H26N8S/c1-31-16-5-3-2-4-15(16)27-20-17-18(19(26-13-25-17)24-8-14-6-7-14)28-21(29-20)30-11-22(12-30)9-23-10-22/h2-5,13-14,23H,6-12H2,1H3,(H,24,25,26)(H,27,28,29)
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n/an/a 8n/an/an/an/an/an/a



Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC


Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ketohexokinase


(Homo sapiens (Human))
BDBM50380257
PNG
(CHEMBL2017253)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CC2(CNC2)C1
Show InChI InChI=1S/C22H26N8S/c1-31-16-5-3-2-4-15(16)27-20-17-18(19(26-13-25-17)24-8-14-6-7-14)28-21(29-20)30-11-22(12-30)9-23-10-22/h2-5,13-14,23H,6-12H2,1H3,(H,24,25,26)(H,27,28,29)
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n/an/a 8n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ketohexokinase


(Homo sapiens (Human))
BDBM50380279
PNG
(CHEMBL2017247)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCc3ccccn3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C23H25N9S/c1-33-18-8-3-2-7-17(18)29-22-19-20(30-23(31-22)32-12-10-24-11-13-32)21(28-15-27-19)26-14-16-6-4-5-9-25-16/h2-9,15,24H,10-14H2,1H3,(H,26,27,28)(H,29,30,31)
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n/an/a 9.80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380283
PNG
(CHEMBL2017251)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC(CN)CC1
Show InChI InChI=1S/C23H30N8S/c1-32-18-5-3-2-4-17(18)28-22-19-20(21(27-14-26-19)25-13-16-6-7-16)29-23(30-22)31-10-8-15(12-24)9-11-31/h2-5,14-16H,6-13,24H2,1H3,(H,25,26,27)(H,28,29,30)
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380246
PNG
(CHEMBL2017214)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C21H26N8S/c1-30-16-5-3-2-4-15(16)26-20-17-18(19(25-13-24-17)23-12-14-6-7-14)27-21(28-20)29-10-8-22-9-11-29/h2-5,13-14,22H,6-12H2,1H3,(H,23,24,25)(H,26,27,28)
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n/an/a 12n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ketohexokinase


(Homo sapiens (Human))
BDBM50380246
PNG
(CHEMBL2017214)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C21H26N8S/c1-30-16-5-3-2-4-15(16)26-20-17-18(19(25-13-24-17)23-12-14-6-7-14)27-21(28-20)29-10-8-22-9-11-29/h2-5,13-14,22H,6-12H2,1H3,(H,23,24,25)(H,26,27,28)
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n/an/a 12n/an/an/an/an/an/a



Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC


Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ketohexokinase


(Homo sapiens (Human))
BDBM50389323
PNG
(CHEMBL2063925)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC2(CCNCC2)CC1
Show InChI InChI=1S/C26H34N8S/c1-35-20-5-3-2-4-19(20)31-24-21-22(23(30-17-29-21)28-16-18-6-7-18)32-25(33-24)34-14-10-26(11-15-34)8-12-27-13-9-26/h2-5,17-18,27H,6-16H2,1H3,(H,28,29,30)(H,31,32,33)
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n/an/a 15n/an/an/an/an/an/a



Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC


Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380278
PNG
(CHEMBL2017246)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCc3nccs3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C21H23N9S2/c1-31-15-5-3-2-4-14(15)27-20-17-18(28-21(29-20)30-9-6-22-7-10-30)19(26-13-25-17)24-12-16-23-8-11-32-16/h2-5,8,11,13,22H,6-7,9-10,12H2,1H3,(H,24,25,26)(H,27,28,29)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380281
PNG
(CHEMBL2017249)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C22H28N8S/c1-31-17-7-3-2-6-16(17)27-21-18-19(20(26-13-25-18)24-11-14-8-9-14)28-22(29-21)30-10-4-5-15(23)12-30/h2-3,6-7,13-15H,4-5,8-12,23H2,1H3,(H,24,25,26)(H,27,28,29)/t15-/m1/s1
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n/an/a 18n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380275
PNG
(CHEMBL2017242)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CCC3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C22H28N8S/c1-31-17-8-3-2-7-16(17)27-21-18-19(28-22(29-21)30-11-9-23-10-12-30)20(26-14-25-18)24-13-15-5-4-6-15/h2-3,7-8,14-15,23H,4-6,9-13H2,1H3,(H,24,25,26)(H,27,28,29)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380282
PNG
(CHEMBL2017250)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC[C@H](N)C1
Show InChI InChI=1S/C22H28N8S/c1-31-17-7-3-2-6-16(17)27-21-18-19(20(26-13-25-18)24-11-14-8-9-14)28-22(29-21)30-10-4-5-15(23)12-30/h2-3,6-7,13-15H,4-5,8-12,23H2,1H3,(H,24,25,26)(H,27,28,29)/t15-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349741
PNG
(CHEMBL1809168 | US8822447, 139 | US9771375, Exampl...)
Show SMILES CSc1nn(-c2ccc(F)cc2)c2cc(ccc12)C1=CCNCC1
Show InChI InChI=1S/C19H18FN3S/c1-24-19-17-7-2-14(13-8-10-21-11-9-13)12-18(17)23(22-19)16-5-3-15(20)4-6-16/h2-8,12,21H,9-11H2,1H3
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n/an/a 23n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50185111
PNG
(2-(3,4-dimethoxybenzamido)-5,6-dihydro-4H-cyclopen...)
Show SMILES COc1ccc(cc1OC)C(=O)Nc1sc2CCCc2c1C(N)=O
Show InChI InChI=1S/C17H18N2O4S/c1-22-11-7-6-9(8-12(11)23-2)16(21)19-17-14(15(18)20)10-4-3-5-13(10)24-17/h6-8H,3-5H2,1-2H3,(H2,18,20)(H,19,21)
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n/an/a 27n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of FLT3


Bioorg Med Chem Lett 16: 3282-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.032
BindingDB Entry DOI: 10.7270/Q2R49QCV
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50389321
PNG
(CHEMBL2063927)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC(CC1)N1CCNCC1
Show InChI InChI=1S/C26H35N9S/c1-36-21-5-3-2-4-20(21)31-25-22-23(24(30-17-29-22)28-16-18-6-7-18)32-26(33-25)35-12-8-19(9-13-35)34-14-10-27-11-15-34/h2-5,17-19,27H,6-16H2,1H3,(H,28,29,30)(H,31,32,33)
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Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC


Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380256
PNG
(CHEMBL2017245)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCc3cccs3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C22H24N8S2/c1-31-17-7-3-2-6-16(17)27-21-18-19(28-22(29-21)30-10-8-23-9-11-30)20(26-14-25-18)24-13-15-5-4-12-32-15/h2-7,12,14,23H,8-11,13H2,1H3,(H,24,25,26)(H,27,28,29)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM8366
PNG
(CHEMBL1809169 | US8822448, 147 | US9771375, Exampl...)
Show SMILES CSc1nn(-c2cccc(C)c2)c2cc(ccc12)C1=CCNCC1
Show InChI InChI=1S/C20H21N3S/c1-14-4-3-5-17(12-14)23-19-13-16(15-8-10-21-11-9-15)6-7-18(19)20(22-23)24-2/h3-8,12-13,21H,9-11H2,1-2H3
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n/an/a 30n/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HT...


US Patent US9771375 (2017)


BindingDB Entry DOI: 10.7270/Q20R9RJW
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380284
PNG
(CHEMBL2017252)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CC(CN)C1
Show InChI InChI=1S/C21H26N8S/c1-30-16-5-3-2-4-15(16)26-20-17-18(19(25-12-24-17)23-9-13-6-7-13)27-21(28-20)29-10-14(8-22)11-29/h2-5,12-14H,6-11,22H2,1H3,(H,23,24,25)(H,26,27,28)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50389322
PNG
(CHEMBL2063929)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC(CC1)N1CCN(C)CC1
Show InChI InChI=1S/C27H37N9S/c1-34-13-15-35(16-14-34)20-9-11-36(12-10-20)27-32-24-23(29-18-30-25(24)28-17-19-7-8-19)26(33-27)31-21-5-3-4-6-22(21)37-2/h3-6,18-20H,7-17H2,1-2H3,(H,28,29,30)(H,31,32,33)
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Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC


Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM8366
PNG
(CHEMBL1809169 | US8822448, 147 | US9771375, Exampl...)
Show SMILES CSc1nn(-c2cccc(C)c2)c2cc(ccc12)C1=CCNCC1
Show InChI InChI=1S/C20H21N3S/c1-14-4-3-5-17(12-14)23-19-13-16(15-8-10-21-11-9-15)6-7-18(19)20(22-23)24-2/h3-8,12-13,21H,9-11H2,1-2H3
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Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50276348
PNG
((2R, aS)-3,4-dihydro-2-[3-(1,1,2,2-tetrafluoroetho...)
Show SMILES O[C@@H](CN1[C@H](CCc2c1cccc2-c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
Show InChI InChI=1S/C27H21F10NO3/c28-24(29)26(33,34)40-17-6-2-5-16(13-17)21-11-10-20-19(15-4-1-7-18(12-15)41-27(35,36)37)8-3-9-22(20)38(21)14-23(39)25(30,31)32/h1-9,12-13,21,23-24,39H,10-11,14H2/t21-,23+/m1/s1
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Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human plasma-derived CETP activity by scintillation proximity assay


J Med Chem 52: 1768-72 (2009)


Article DOI: 10.1021/jm801319d
BindingDB Entry DOI: 10.7270/Q2QZ29VG
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM8526
PNG
(CHEMBL1809170 | US8822447, 107 | US8822448, 184 | ...)
Show SMILES CSc1nn(-c2ccc(C)cc2)c2cc(ccc12)C1=CCNCC1
Show InChI InChI=1S/C20H21N3S/c1-14-3-6-17(7-4-14)23-19-13-16(15-9-11-21-12-10-15)5-8-18(19)20(22-23)24-2/h3-9,13,21H,10-12H2,1-2H3
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Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50389311
PNG
(CHEMBL2063916)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCNC(C)(C)C1
Show InChI InChI=1S/C23H30N8S/c1-23(2)13-31(11-10-27-23)22-29-19-18(25-14-26-20(19)24-12-15-8-9-15)21(30-22)28-16-6-4-5-7-17(16)32-3/h4-7,14-15,27H,8-13H2,1-3H3,(H,24,25,26)(H,28,29,30)
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Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC


Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM130666
PNG
(US8822447, 180 | US9771375, Example 180)
Show SMILES CSc1nn(-c2ccccc2C)c2cc(ccc12)C1=CCNCC1
Show InChI InChI=1S/C20H21N3S/c1-14-5-3-4-6-18(14)23-19-13-16(15-9-11-21-12-10-15)7-8-17(19)20(22-23)24-2/h3-9,13,21H,10-12H2,1-2H3
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Janssen Pharmaceutica NV

US Patent


Assay Description
An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HT...


US Patent US9771375 (2017)


BindingDB Entry DOI: 10.7270/Q20R9RJW
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM8526
PNG
(CHEMBL1809170 | US8822447, 107 | US8822448, 184 | ...)
Show SMILES CSc1nn(-c2ccc(C)cc2)c2cc(ccc12)C1=CCNCC1
Show InChI InChI=1S/C20H21N3S/c1-14-3-6-17(7-4-14)23-19-13-16(15-9-11-21-12-10-15)5-8-18(19)20(22-23)24-2/h3-9,13,21H,10-12H2,1-2H3
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Janssen Pharmaceutica NV

US Patent


Assay Description
An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HT...


US Patent US9771375 (2017)


BindingDB Entry DOI: 10.7270/Q20R9RJW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50185084
PNG
(2-(3,4-dimethoxybenzamido)-4,5,6,7-tetrahydrobenzo...)
Show SMILES COc1ccc(cc1OC)C(=O)Nc1sc2CCCCc2c1C(N)=O
Show InChI InChI=1S/C18H20N2O4S/c1-23-12-8-7-10(9-13(12)24-2)17(22)20-18-15(16(19)21)11-5-3-4-6-14(11)25-18/h7-9H,3-6H2,1-2H3,(H2,19,21)(H,20,22)
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n/an/a 42n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of FLT3


Bioorg Med Chem Lett 16: 3282-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.032
BindingDB Entry DOI: 10.7270/Q2R49QCV
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM8368
PNG
(CHEMBL1809167 | US8822447, 106 | US8822448, 179 | ...)
Show SMILES CSc1nn(-c2cccc(F)c2)c2cc(ccc12)C1=CCNCC1
Show InChI InChI=1S/C19H18FN3S/c1-24-19-17-6-5-14(13-7-9-21-10-8-13)11-18(17)23(22-19)16-4-2-3-15(20)12-16/h2-7,11-12,21H,8-10H2,1H3
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Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50389318
PNG
(CHEMBL2063923)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC2(CCNC2)C1
Show InChI InChI=1S/C24H30N8S/c1-33-18-5-3-2-4-17(18)29-22-19-20(21(28-15-27-19)26-12-16-6-7-16)30-23(31-22)32-11-9-24(14-32)8-10-25-13-24/h2-5,15-16,25H,6-14H2,1H3,(H,26,27,28)(H,29,30,31)
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Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC


Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50276347
PNG
((+/-)-1,1,1-trifluoro-3-(2-(3-(1,1,2,2-tetrafluoro...)
Show SMILES OC(CN1C(CCc2c1cccc2-c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
Show InChI InChI=1S/C27H21F10NO3/c28-24(29)26(33,34)40-17-6-2-5-16(13-17)21-11-10-20-19(15-4-1-7-18(12-15)41-27(35,36)37)8-3-9-22(20)38(21)14-23(39)25(30,31)32/h1-9,12-13,21,23-24,39H,10-11,14H2
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Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CETP (unknown origin)-mediated transfer of [3H]cholesteryl ester from HDL donar particles to LDL acceptor particles


J Med Chem 52: 1768-72 (2009)


Article DOI: 10.1021/jm801319d
BindingDB Entry DOI: 10.7270/Q2QZ29VG
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50389320
PNG
(CHEMBL2063926)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCN(CC1)C1CCNCC1
Show InChI InChI=1S/C26H35N9S/c1-36-21-5-3-2-4-20(21)31-25-22-23(24(30-17-29-22)28-16-18-6-7-18)32-26(33-25)35-14-12-34(13-15-35)19-8-10-27-11-9-19/h2-5,17-19,27H,6-16H2,1H3,(H,28,29,30)(H,31,32,33)
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Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC


Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380276
PNG
(CHEMBL2017243)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCCC3CC3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C22H28N8S/c1-31-17-5-3-2-4-16(17)27-21-18-19(28-22(29-21)30-12-10-23-11-13-30)20(26-14-25-18)24-9-8-15-6-7-15/h2-5,14-15,23H,6-13H2,1H3,(H,24,25,26)(H,27,28,29)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50389307
PNG
(CHEMBL2063928)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC(CC1)C1CCNCC1
Show InChI InChI=1S/C27H36N8S/c1-36-22-5-3-2-4-21(22)32-26-23-24(25(31-17-30-23)29-16-18-6-7-18)33-27(34-26)35-14-10-20(11-15-35)19-8-12-28-13-9-19/h2-5,17-20,28H,6-16H2,1H3,(H,29,30,31)(H,32,33,34)
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Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC


Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50185092
PNG
(2-(4-methylbenzamido)-4,5,6,7-tetrahydrobenzo[b]th...)
Show SMILES Cc1ccc(cc1)C(=O)Nc1sc2CCCCc2c1C(N)=O
Show InChI InChI=1S/C17H18N2O2S/c1-10-6-8-11(9-7-10)16(21)19-17-14(15(18)20)12-4-2-3-5-13(12)22-17/h6-9H,2-5H2,1H3,(H2,18,20)(H,19,21)
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Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of FLT3


Bioorg Med Chem Lett 16: 3282-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.032
BindingDB Entry DOI: 10.7270/Q2R49QCV
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50389309
PNG
(CHEMBL2063914)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCNC[C@H]1C
Show InChI InChI=1S/C22H28N8S/c1-14-11-23-9-10-30(14)22-28-19-18(25-13-26-20(19)24-12-15-7-8-15)21(29-22)27-16-5-3-4-6-17(16)31-2/h3-6,13-15,23H,7-12H2,1-2H3,(H,24,25,26)(H,27,28,29)/t14-/m1/s1
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Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC


Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
Cholesteryl ester transfer protein


(Homo sapiens (Human))
BDBM50128164
PNG
(3-((3-(1,1,2,2-tetrafluoroethoxy)benzyl)(3-(4-chlo...)
Show SMILES CCc1cc(Oc2cccc(c2)N(CC(O)C(F)(F)F)Cc2cccc(OC(F)(F)C(F)F)c2)ccc1Cl
Show InChI InChI=1S/C26H23ClF7NO3/c1-2-17-12-20(9-10-22(17)27)37-19-7-4-6-18(13-19)35(15-23(36)25(30,31)32)14-16-5-3-8-21(11-16)38-26(33,34)24(28)29/h3-13,23-24,36H,2,14-15H2,1H3
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n/an/a 59n/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CETP (unknown origin)-mediated transfer of [3H]cholesteryl ester from HDL donar particles to LDL acceptor particles in presence of huma...


J Med Chem 52: 1768-72 (2009)


Article DOI: 10.1021/jm801319d
BindingDB Entry DOI: 10.7270/Q2QZ29VG
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380268
PNG
(CHEMBL2017235)
Show SMILES Cc1ccccc1Nc1nc(nc2c(NCc3nccs3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C21H23N9S/c1-14-4-2-3-5-15(14)27-20-17-18(28-21(29-20)30-9-6-22-7-10-30)19(26-13-25-17)24-12-16-23-8-11-31-16/h2-5,8,11,13,22H,6-7,9-10,12H2,1H3,(H,24,25,26)(H,27,28,29)
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n/an/a 60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50389312
PNG
(CHEMBL2063917)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N(C)CC1CCNCC1
Show InChI InChI=1S/C24H32N8S/c1-32(14-17-9-11-25-12-10-17)24-30-21-20(27-15-28-22(21)26-13-16-7-8-16)23(31-24)29-18-5-3-4-6-19(18)33-2/h3-6,15-17,25H,7-14H2,1-2H3,(H,26,27,28)(H,29,30,31)
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n/an/a 66n/an/an/an/an/an/a



Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC


Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380272
PNG
(CHEMBL2017239)
Show SMILES Cc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC(CN)CC1
Show InChI InChI=1S/C23H30N8/c1-15-4-2-3-5-18(15)28-22-19-20(21(27-14-26-19)25-13-17-6-7-17)29-23(30-22)31-10-8-16(12-24)9-11-31/h2-5,14,16-17H,6-13,24H2,1H3,(H,25,26,27)(H,28,29,30)
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n/an/a 70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50389308
PNG
(CHEMBL2063913)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCNC(C)C1
Show InChI InChI=1S/C22H28N8S/c1-14-12-30(10-9-23-14)22-28-19-18(25-13-26-20(19)24-11-15-7-8-15)21(29-22)27-16-5-3-4-6-17(16)31-2/h3-6,13-15,23H,7-12H2,1-2H3,(H,24,25,26)(H,27,28,29)
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Janssen Pharmaceutical Companies of Johnson& Johnson

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepatic KHKC


Bioorg Med Chem Lett 22: 5326-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.008
BindingDB Entry DOI: 10.7270/Q21J9BV6
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380280
PNG
(CHEMBL2017248)
Show SMILES CSc1ccccc1Nc1nc(nc2c(N)ncnc12)N1CCNCC1
Show InChI InChI=1S/C17H20N8S/c1-26-12-5-3-2-4-11(12)22-16-14-13(15(18)21-10-20-14)23-17(24-16)25-8-6-19-7-9-25/h2-5,10,19H,6-9H2,1H3,(H2,18,20,21)(H,22,23,24)
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n/an/a 78n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349725
PNG
(CHEMBL1809152)
Show SMILES CSc1nn(-c2ccccc2)c2cc(ccc12)C1=CCNCC1
Show InChI InChI=1S/C19H19N3S/c1-23-19-17-8-7-15(14-9-11-20-12-10-14)13-18(17)22(21-19)16-5-3-2-4-6-16/h2-9,13,20H,10-12H2,1H3
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Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349744
PNG
(CHEMBL1809171 | US8822447, 140 | US9771375, Exampl...)
Show SMILES COc1ccc(cc1)-n1nc(SC)c2ccc(cc12)C1=CCNCC1
Show InChI InChI=1S/C20H21N3OS/c1-24-17-6-4-16(5-7-17)23-19-13-15(14-9-11-21-12-10-14)3-8-18(19)20(22-23)25-2/h3-9,13,21H,10-12H2,1-2H3
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n/an/a 87n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis


Bioorg Med Chem Lett 21: 4762-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.067
BindingDB Entry DOI: 10.7270/Q2M61KMR
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349744
PNG
(CHEMBL1809171 | US8822447, 140 | US9771375, Exampl...)
Show SMILES COc1ccc(cc1)-n1nc(SC)c2ccc(cc12)C1=CCNCC1
Show InChI InChI=1S/C20H21N3OS/c1-24-17-6-4-16(5-7-17)23-19-13-15(14-9-11-21-12-10-14)3-8-18(19)20(22-23)25-2/h3-9,13,21H,10-12H2,1-2H3
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n/an/a 90n/an/an/an/an/a25



Janssen Pharmaceutica NV

US Patent


Assay Description
An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HT...


US Patent US8822447 (2014)


BindingDB Entry DOI: 10.7270/Q2M0443Q
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50349744
PNG
(CHEMBL1809171 | US8822447, 140 | US9771375, Exampl...)
Show SMILES COc1ccc(cc1)-n1nc(SC)c2ccc(cc12)C1=CCNCC1
Show InChI InChI=1S/C20H21N3OS/c1-24-17-6-4-16(5-7-17)23-19-13-15(14-9-11-21-12-10-14)3-8-18(19)20(22-23)25-2/h3-9,13,21H,10-12H2,1-2H3
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Janssen Pharmaceutica NV

US Patent


Assay Description
An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HT...


US Patent US9771375 (2017)


BindingDB Entry DOI: 10.7270/Q20R9RJW
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM50380244
PNG
(CHEMBL2017212)
Show SMILES COc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C21H26N8O/c1-30-16-5-3-2-4-15(16)26-20-17-18(19(25-13-24-17)23-12-14-6-7-14)27-21(28-20)29-10-8-22-9-11-29/h2-5,13-14,22H,6-12H2,1H3,(H,23,24,25)(H,26,27,28)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluo...


ACS Med Chem Lett 2: 538-543 (2011)


Article DOI: 10.1021/ml200070g
BindingDB Entry DOI: 10.7270/Q2NZ88N1
More data for this
Ligand-Target Pair
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