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31 similar compounds to monomer 50380286

Compile data set for download or QSAR
Wt: 454.5
BDBM50380239
Wt: 422.5
BDBM50380246
Purchase
Wt: 422.5
BDBM50380248
Wt: 436.5
BDBM50380249
Wt: 476.5
BDBM50380250
Wt: 434.5
BDBM50380257
Wt: 418.5
BDBM50380272
Wt: 436.5
BDBM50380275
Wt: 436.5
BDBM50380276
Wt: 436.5
BDBM50380281
Wt: 436.5
BDBM50380282
Wt: 450.6
BDBM50380283
Wt: 422.5
BDBM50380284
Wt: 424.5
BDBM50380285
Wt: 436.5
BDBM50380287
Displayed 1 to 15 (of 31 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 55 hits for monomerid = 50380239,50380246,50380248,50380249,50380250,50380257,50380272,50380275,50380276,50380281,50380282,50380283,50380284,50380285,50380287   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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))
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



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of KHK (unknown origin) using D-fructose as substrate after 60 mins in presence of ATP by LC-MS analysis


J Med Chem 60: 7835-7849 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00947
BindingDB Entry DOI: 10.7270/Q2H997CM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(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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TBA

Curated by ChEMBL


Assay Description
Inhibition of CHK1


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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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))
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
Cyclin-Dependent Kinase 1 (CDK1)


(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>4.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclin B


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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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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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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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))
BDBM50380239
PNG
(CHEMBL2017217)
Show SMILES CS(=O)(=O)c1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C21H26N8O2S/c1-32(30,31)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
Ketohexokinase


(Homo sapiens (Human))
BDBM50380248
PNG
(CHEMBL2017216)
Show SMILES CSc1ccc(Nc2nc(nc3c(NCC4CC4)ncnc23)N2CCNCC2)cc1
Show InChI InChI=1S/C21H26N8S/c1-30-16-6-4-15(5-7-16)26-20-17-18(19(25-13-24-17)23-12-14-2-3-14)27-21(28-20)29-10-8-22-9-11-29/h4-7,13-14,22H,2-3,8-12H2,1H3,(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
Ketohexokinase


(Homo sapiens (Human))
BDBM50380249
PNG
(CHEMBL2017218)
Show SMILES CCSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C22H28N8S/c1-2-31-17-6-4-3-5-16(17)27-21-18-19(20(26-14-25-18)24-13-15-7-8-15)28-22(29-21)30-11-9-23-10-12-30/h3-6,14-15,23H,2,7-13H2,1H3,(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))
BDBM50380250
PNG
(CHEMBL2017219)
Show SMILES FC(F)(F)Sc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCNCC1
Show InChI InChI=1S/C21H23F3N8S/c22-21(23,24)33-15-4-2-1-3-14(15)29-19-16-17(18(28-12-27-16)26-11-13-5-6-13)30-20(31-19)32-9-7-25-8-10-32/h1-4,12-13,25H,5-11H2,(H,26,27,28)(H,29,30,31)
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n/an/a 3.00E+3n/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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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)
Interleukin-1 receptor-associated kinase 4


(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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TBA

Curated by ChEMBL


Assay Description
Inhibition of IRAK4


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))
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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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))
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))
BDBM50380281
PNG
(CHEMBL2017249)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC[C@@H](N)C1
Show InChI InChI=1/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-/s2
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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))
BDBM50380282
PNG
(CHEMBL2017250)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCC[C@H](N)C1
Show InChI InChI=1/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-/s2
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n/an/a 23n/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))
BDBM50380285
PNG
(CHEMBL2017254)
Show SMILES CNCCN(C)c1nc(Nc2ccccc2SC)c2ncnc(NCC3CC3)c2n1
Show InChI InChI=1S/C21H28N8S/c1-22-10-11-29(2)21-27-18-17(24-13-25-19(18)23-12-14-8-9-14)20(28-21)26-15-6-4-5-7-16(15)30-3/h4-7,13-14,22H,8-12H2,1-3H3,(H,23,24,25)(H,26,27,28)
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n/an/a 130n/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))
BDBM50380287
PNG
(CHEMBL2017256)
Show SMILES CSc1ccccc1Nc1nc(nc2c(NCC3CC3)ncnc12)N1CCN(C)CC1
Show InChI InChI=1S/C22H28N8S/c1-29-9-11-30(12-10-29)22-27-19-18(24-14-25-20(19)23-13-15-7-8-15)21(28-22)26-16-5-3-4-6-17(16)31-2/h3-6,14-15H,7-13H2,1-2H3,(H,23,24,25)(H,26,27,28)
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n/an/a 110n/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 400n/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))
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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n/an/a 590n/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
Tyrosine-protein kinase ABL1


(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>4.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of ABL1


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
Activin receptor type-1B


(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>4.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of ALK4


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
RAC-alpha serine/threonine-protein kinase AKT1


(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>4.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of AKT1


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
5'-AMP-activated protein kinase catalytic subunit alpha-1


(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>4.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of AMPKA1


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
5'-AMP-activated protein kinase subunit beta-1


(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>4.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of AMPKB1


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
5'-AMP-activated protein kinase subunit gamma-1


(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>4.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of AMPKG1


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
Aurora kinase A


(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>4.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


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
CaM kinase I delta


(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>4.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CAMK1D


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
Serine/threonine-protein kinase CHK2


(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>4.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CHK2


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
Casein kinase I isoform delta


(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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TBA

Curated by ChEMBL


Assay Description
Inhibition of CK1delta


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
Death-associated protein kinase 3


(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>4.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of DAPK3


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
Epidermal growth factor receptor


(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>4.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of EGFR


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
EPHB1


(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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TBA

Curated by ChEMBL


Assay Description
Inhibition of EPHB1


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
Glycogen synthase kinase-3 beta


(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>4.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta


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
Insulin receptor


(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>4.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of INSR


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
Tyrosine-protein kinase JAK2


(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>4.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of JAK2


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
Mitogen-activated protein kinase 13 (MAPK13)


(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>4.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of p38delta


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
Serine/threonine-protein kinase MST4


(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>4.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MST4


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
Serine/threonine-protein kinase Nek2


(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>4.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of NEK2


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
High affinity nerve growth factor receptor


(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>4.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of NTRK1


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
p21-Activated kinase 3 (PAK3)


(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>4.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PAK3


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
Platelet-derived growth factor receptor beta


(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>4.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PDGFRB


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
Serine/threonine-protein kinase pim-2


(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>4.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PIM2


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
Serine/threonine-protein kinase PLK3


(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>4.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PLK3


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
cAMP-dependent protein kinase (PKA)


(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>4.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PRKACA


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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