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Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50017783   
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
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM6866
PNG
(1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3b ...)
Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F
Show InChI InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)
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n/an/a 2n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 16: 3639-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.071
BindingDB Entry DOI: 10.7270/Q2CN73H6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM6866
PNG
(1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3b ...)
Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F
Show InChI InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)
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n/an/a 6n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Inhibition of CDK1


Bioorg Med Chem Lett 16: 3639-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.071
BindingDB Entry DOI: 10.7270/Q2CN73H6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50186423
PNG
(CHEMBL379193 | ethyl 4-(4-(5-amino-1-(2,6-difluoro...)
Show SMILES CCOC(=O)CCC(=O)NS(=O)(=O)c1ccc(Nc2nc(N)n(n2)C(=O)c2c(F)cccc2F)cc1
Show InChI InChI=1S/C21H20F2N6O6S/c1-2-35-17(31)11-10-16(30)28-36(33,34)13-8-6-12(7-9-13)25-21-26-20(24)29(27-21)19(32)18-14(22)4-3-5-15(18)23/h3-9H,2,10-11H2,1H3,(H,28,30)(H3,24,25,26,27)
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n/an/a 62n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 16: 3639-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.071
BindingDB Entry DOI: 10.7270/Q2CN73H6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50186417
PNG
(4-(4-(5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-tri...)
Show SMILES Nc1nc(Nc2ccc(cc2)S(=O)(=O)NC(=O)CCC(O)=O)nn1C(=O)c1c(F)cccc1F
Show InChI InChI=1S/C19H16F2N6O6S/c20-12-2-1-3-13(21)16(12)17(31)27-18(22)24-19(25-27)23-10-4-6-11(7-5-10)34(32,33)26-14(28)8-9-15(29)30/h1-7H,8-9H2,(H,26,28)(H,29,30)(H3,22,23,24,25)
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n/an/a 71n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 16: 3639-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.071
BindingDB Entry DOI: 10.7270/Q2CN73H6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50186421
PNG
(CHEMBL378420 | N-(4-(5-amino-1-(2,6-difluorobenzoy...)
Show SMILES Nc1nc(Nc2ccc(cc2)S(=O)(=O)NC(=O)CCN2CCOCC2)nn1C(=O)c1c(F)cccc1F
Show InChI InChI=1S/C22H23F2N7O5S/c23-16-2-1-3-17(24)19(16)20(33)31-21(25)27-22(28-31)26-14-4-6-15(7-5-14)37(34,35)29-18(32)8-9-30-10-12-36-13-11-30/h1-7H,8-13H2,(H,29,32)(H3,25,26,27,28)
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n/an/a 118n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 16: 3639-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.071
BindingDB Entry DOI: 10.7270/Q2CN73H6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50186422
PNG
(2-amino-N-(4-(5-amino-1-(2,6-difluorobenzoyl)-1H-1...)
Show SMILES NCC(=O)NS(=O)(=O)c1ccc(Nc2nc(N)n(n2)C(=O)c2c(F)cccc2F)cc1
Show InChI InChI=1S/C17H15F2N7O4S/c18-11-2-1-3-12(19)14(11)15(28)26-16(21)23-17(24-26)22-9-4-6-10(7-5-9)31(29,30)25-13(27)8-20/h1-7H,8,20H2,(H,25,27)(H3,21,22,23,24)
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n/an/a 120n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 16: 3639-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.071
BindingDB Entry DOI: 10.7270/Q2CN73H6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50186419
PNG
((R)-2-amino-N-(4-(5-amino-1-(2,6-difluorobenzoyl)-...)
Show SMILES N[C@H](CO)C(=O)NS(=O)(=O)c1ccc(Nc2nc(N)n(n2)C(=O)c2c(F)cccc2F)cc1
Show InChI InChI=1S/C18H17F2N7O5S/c19-11-2-1-3-12(20)14(11)16(30)27-17(22)24-18(25-27)23-9-4-6-10(7-5-9)33(31,32)26-15(29)13(21)8-28/h1-7,13,28H,8,21H2,(H,26,29)(H3,22,23,24,25)/t13-/m1/s1
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n/an/a 140n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 16: 3639-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.071
BindingDB Entry DOI: 10.7270/Q2CN73H6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50186418
PNG
(CHEMBL210581 | N-(4-(5-amino-1-(2,6-difluorobenzoy...)
Show SMILES COCCOCC(=O)NS(=O)(=O)c1ccc(Nc2nc(N)n(n2)C(=O)c2c(F)cccc2F)cc1
Show InChI InChI=1S/C20H20F2N6O6S/c1-33-9-10-34-11-16(29)27-35(31,32)13-7-5-12(6-8-13)24-20-25-19(23)28(26-20)18(30)17-14(21)3-2-4-15(17)22/h2-8H,9-11H2,1H3,(H,27,29)(H3,23,24,25,26)
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n/an/a 247n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 16: 3639-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.071
BindingDB Entry DOI: 10.7270/Q2CN73H6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50186420
PNG
(CHEMBL210765 | N-(4-(5-amino-1-(2,6-difluorobenzoy...)
Show SMILES CN1CCN(CCC(=O)NS(=O)(=O)c2ccc(Nc3nc(N)n(n3)C(=O)c3c(F)cccc3F)cc2)CC1
Show InChI InChI=1S/C23H26F2N8O4S/c1-31-11-13-32(14-12-31)10-9-19(34)30-38(36,37)16-7-5-15(6-8-16)27-23-28-22(26)33(29-23)21(35)20-17(24)3-2-4-18(20)25/h2-8H,9-14H2,1H3,(H,30,34)(H3,26,27,28,29)
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n/an/a 266n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 16: 3639-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.071
BindingDB Entry DOI: 10.7270/Q2CN73H6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50186423
PNG
(CHEMBL379193 | ethyl 4-(4-(5-amino-1-(2,6-difluoro...)
Show SMILES CCOC(=O)CCC(=O)NS(=O)(=O)c1ccc(Nc2nc(N)n(n2)C(=O)c2c(F)cccc2F)cc1
Show InChI InChI=1S/C21H20F2N6O6S/c1-2-35-17(31)11-10-16(30)28-36(33,34)13-8-6-12(7-9-13)25-21-26-20(24)29(27-21)19(32)18-14(22)4-3-5-15(18)23/h3-9H,2,10-11H2,1H3,(H,28,30)(H3,24,25,26,27)
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n/an/a 466n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Inhibition of CDK1


Bioorg Med Chem Lett 16: 3639-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.071
BindingDB Entry DOI: 10.7270/Q2CN73H6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50186417
PNG
(4-(4-(5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-tri...)
Show SMILES Nc1nc(Nc2ccc(cc2)S(=O)(=O)NC(=O)CCC(O)=O)nn1C(=O)c1c(F)cccc1F
Show InChI InChI=1S/C19H16F2N6O6S/c20-12-2-1-3-13(21)16(12)17(31)27-18(22)24-19(25-27)23-10-4-6-11(7-5-10)34(32,33)26-14(28)8-9-15(29)30/h1-7H,8-9H2,(H,26,28)(H,29,30)(H3,22,23,24,25)
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n/an/a 494n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Inhibition of CDK1


Bioorg Med Chem Lett 16: 3639-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.071
BindingDB Entry DOI: 10.7270/Q2CN73H6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50186422
PNG
(2-amino-N-(4-(5-amino-1-(2,6-difluorobenzoyl)-1H-1...)
Show SMILES NCC(=O)NS(=O)(=O)c1ccc(Nc2nc(N)n(n2)C(=O)c2c(F)cccc2F)cc1
Show InChI InChI=1S/C17H15F2N7O4S/c18-11-2-1-3-12(19)14(11)15(28)26-16(21)23-17(24-26)22-9-4-6-10(7-5-9)31(29,30)25-13(27)8-20/h1-7H,8,20H2,(H,25,27)(H3,21,22,23,24)
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n/an/a 1.07E+3n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Inhibition of CDK1


Bioorg Med Chem Lett 16: 3639-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.071
BindingDB Entry DOI: 10.7270/Q2CN73H6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50186420
PNG
(CHEMBL210765 | N-(4-(5-amino-1-(2,6-difluorobenzoy...)
Show SMILES CN1CCN(CCC(=O)NS(=O)(=O)c2ccc(Nc3nc(N)n(n3)C(=O)c3c(F)cccc3F)cc2)CC1
Show InChI InChI=1S/C23H26F2N8O4S/c1-31-11-13-32(14-12-31)10-9-19(34)30-38(36,37)16-7-5-15(6-8-16)27-23-28-22(26)33(29-23)21(35)20-17(24)3-2-4-18(20)25/h2-8H,9-14H2,1H3,(H,30,34)(H3,26,27,28,29)
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n/an/a 1.34E+3n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Inhibition of CDK1


Bioorg Med Chem Lett 16: 3639-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.071
BindingDB Entry DOI: 10.7270/Q2CN73H6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50186419
PNG
((R)-2-amino-N-(4-(5-amino-1-(2,6-difluorobenzoyl)-...)
Show SMILES N[C@H](CO)C(=O)NS(=O)(=O)c1ccc(Nc2nc(N)n(n2)C(=O)c2c(F)cccc2F)cc1
Show InChI InChI=1S/C18H17F2N7O5S/c19-11-2-1-3-12(20)14(11)16(30)27-17(22)24-18(25-27)23-9-4-6-10(7-5-9)33(31,32)26-15(29)13(21)8-28/h1-7,13,28H,8,21H2,(H,26,29)(H3,22,23,24,25)/t13-/m1/s1
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n/an/a 1.41E+3n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Inhibition of CDK1


Bioorg Med Chem Lett 16: 3639-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.071
BindingDB Entry DOI: 10.7270/Q2CN73H6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50186421
PNG
(CHEMBL378420 | N-(4-(5-amino-1-(2,6-difluorobenzoy...)
Show SMILES Nc1nc(Nc2ccc(cc2)S(=O)(=O)NC(=O)CCN2CCOCC2)nn1C(=O)c1c(F)cccc1F
Show InChI InChI=1S/C22H23F2N7O5S/c23-16-2-1-3-17(24)19(16)20(33)31-21(25)27-22(28-31)26-14-4-6-15(7-5-14)37(34,35)29-18(32)8-9-30-10-12-36-13-11-30/h1-7H,8-13H2,(H,29,32)(H3,25,26,27,28)
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n/an/a 1.55E+3n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Inhibition of CDK1


Bioorg Med Chem Lett 16: 3639-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.071
BindingDB Entry DOI: 10.7270/Q2CN73H6
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50186418
PNG
(CHEMBL210581 | N-(4-(5-amino-1-(2,6-difluorobenzoy...)
Show SMILES COCCOCC(=O)NS(=O)(=O)c1ccc(Nc2nc(N)n(n2)C(=O)c2c(F)cccc2F)cc1
Show InChI InChI=1S/C20H20F2N6O6S/c1-33-9-10-34-11-16(29)27-35(31,32)13-7-5-12(6-8-13)24-20-25-19(23)28(26-20)18(30)17-14(21)3-2-4-15(17)22/h2-8H,9-11H2,1H3,(H,27,29)(H3,23,24,25,26)
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n/an/a 1.66E+3n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Inhibition of CDK1


Bioorg Med Chem Lett 16: 3639-41 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.071
BindingDB Entry DOI: 10.7270/Q2CN73H6
More data for this
Ligand-Target Pair