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Compile Data Set for Download or QSAR

Found 371 hits Enz. Inhib. hit(s) with Target = 'PDZ-binding kinase' AND taxid = 9606   
Target
(Institution)
LigandTarget
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
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM50341519
PNG
((S)-3-(4-(2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl...)
Show SMILES CNc1cncc(n1)-c1c[nH]c(=O)c(NC(=O)c2ccc(cc2)N2CCC[C@H]2CN2CCCC2)c1
Show InChI InChI=1S/C26H31N7O2/c1-27-24-16-28-15-23(30-24)19-13-22(26(35)29-14-19)31-25(34)18-6-8-20(9-7-18)33-12-4-5-21(33)17-32-10-2-3-11-32/h6-9,13-16,21H,2-5,10-12,17H2,1H3,(H,27,30)(H,29,35)(H,31,34)/t21-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NEK1


J Med Chem 54: 2341-50 (2011)

More data for this
Ligand-Target Pair
PDZ-binding kinase


(Homo sapiens)
BDBM50224883
PNG
(7-chloro-3-oxo-8-[(thiazol-5-ylmethyl)-amino]-11,1...)
Show SMILES Clc1cc2NC(=O)Nc3cnc(C#N)c(OCCCCOc2cc1NCc1cncs1)n3
Show InChI InChI=1S/C20H18ClN7O3S/c21-13-5-15-17(6-14(13)24-9-12-8-23-11-32-12)30-3-1-2-4-31-19-16(7-22)25-10-18(27-19)28-20(29)26-15/h5-6,8,10-11,24H,1-4,9H2,(H2,26,27,28,29)
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5.20E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PBK


Bioorg Med Chem Lett 17: 6593-601 (2007)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM148993
PNG
(US8962648, 72 | US8962648, 73)
Show SMILES NCc1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1S/C18H14N2O2S/c19-9-10-1-3-11(4-2-10)15-14(21)6-5-13-16(15)12-7-8-23-17(12)18(22)20-13/h1-8,21H,9,19H2,(H,20,22)
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US Patent
n/an/a 0.380n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149054
PNG
(US8962648, 319)
Show SMILES CC(C)(N)c1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1S/C20H18N2O2S/c1-20(2,21)12-5-3-11(4-6-12)16-15(23)8-7-14-17(16)13-9-10-25-18(13)19(24)22-14/h3-10,23H,21H2,1-2H3,(H,22,24)
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US Patent
n/an/a 0.430n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149042
PNG
(US8962648, 276)
Show SMILES NCCc1ccc(cc1F)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1S/C19H15FN2O2S/c20-13-9-11(2-1-10(13)5-7-21)16-15(23)4-3-14-17(16)12-6-8-25-18(12)19(24)22-14/h1-4,6,8-9,23H,5,7,21H2,(H,22,24)
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n/an/a 0.5n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149041
PNG
(US8962648, 275)
Show SMILES C[C@@H](N)c1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1/C19H16N2O2S/c1-10(20)11-2-4-12(5-3-11)16-15(22)7-6-14-17(16)13-8-9-24-18(13)19(23)21-14/h2-10,22H,20H2,1H3,(H,21,23)/t10-/s2
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US Patent
n/an/a 0.540n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149027
PNG
(US8962648, 235)
Show SMILES NCC1CCN(Cc2ccc(cc2F)-c2c(O)ccc3[nH]c(=O)c4sccc4c23)CC1
Show InChI InChI=1S/C24H24FN3O2S/c25-18-11-15(1-2-16(18)13-28-8-5-14(12-26)6-9-28)21-20(29)4-3-19-22(21)17-7-10-31-23(17)24(30)27-19/h1-4,7,10-11,14,29H,5-6,8-9,12-13,26H2,(H,27,30)
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US Patent
n/an/a 0.570n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM148993
PNG
(US8962648, 72 | US8962648, 73)
Show SMILES NCc1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1S/C18H14N2O2S/c19-9-10-1-3-11(4-2-10)15-14(21)6-5-13-16(15)12-7-8-23-17(12)18(22)20-13/h1-8,21H,9,19H2,(H,20,22)
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n/an/a 0.630n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149118
PNG
(US8962648, 1160)
Show SMILES C[C@@H](CN)c1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1/C20H18N2O2S/c1-11(10-21)12-2-4-13(5-3-12)17-16(23)7-6-15-18(17)14-8-9-25-19(14)20(24)22-15/h2-9,11,23H,10,21H2,1H3,(H,22,24)/t11-/s2
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n/an/a 0.640n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149043
PNG
(US8962648, 277)
Show SMILES CC(C)(CN)c1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1S/C21H20N2O2S/c1-21(2,11-22)13-5-3-12(4-6-13)17-16(24)8-7-15-18(17)14-9-10-26-19(14)20(25)23-15/h3-10,24H,11,22H2,1-2H3,(H,23,25)
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US Patent
n/an/a 0.670n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149016
PNG
(US8962648, 195)
Show SMILES CC(N)c1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1/C19H16N2O2S/c1-10(20)11-2-4-12(5-3-11)16-15(22)7-6-14-17(16)13-8-9-24-18(13)19(23)21-14/h2-10,22H,20H2,1H3,(H,21,23)
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US Patent
n/an/a 0.730n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149192
PNG
(US8962648, 1309)
Show SMILES CCC(CN)c1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1/C21H20N2O2S/c1-2-12(11-22)13-3-5-14(6-4-13)18-17(24)8-7-16-19(18)15-9-10-26-20(15)21(25)23-16/h3-10,12,24H,2,11,22H2,1H3,(H,23,25)
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n/an/a 0.740n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149039
PNG
(US8962648, 273)
Show SMILES NCCCc1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1S/C20H18N2O2S/c21-10-1-2-12-3-5-13(6-4-12)17-16(23)8-7-15-18(17)14-9-11-25-19(14)20(24)22-15/h3-9,11,23H,1-2,10,21H2,(H,22,24)
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n/an/a 0.740n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149034
PNG
(US8962648, 266)
Show SMILES NCc1ccc(s1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1S/C16H12N2O2S2/c17-7-8-1-4-12(22-8)14-11(19)3-2-10-13(14)9-5-6-21-15(9)16(20)18-10/h1-6,19H,7,17H2,(H,18,20)
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n/an/a 0.780n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM148997
PNG
(US8962648, 84)
Show SMILES Oc1ccc2[nH]c(=O)c3sccc3c2c1C1=CCNCC1
Show InChI InChI=1S/C16H14N2O2S/c19-12-2-1-11-14(13(12)9-3-6-17-7-4-9)10-5-8-21-15(10)16(20)18-11/h1-3,5,8,17,19H,4,6-7H2,(H,18,20)
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US Patent
n/an/a 0.780n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149026
PNG
(US8962648, 233)
Show SMILES C[C@H](N)c1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1/C19H16N2O2S/c1-10(20)11-2-4-12(5-3-11)16-15(22)7-6-14-17(16)13-8-9-24-18(13)19(23)21-14/h2-10,22H,20H2,1H3,(H,21,23)/t10-/s2
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US Patent
n/an/a 0.810n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149062
PNG
(US8962648, 336)
Show SMILES CCC(N)c1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1/C20H18N2O2S/c1-2-14(21)11-3-5-12(6-4-11)17-16(23)8-7-15-18(17)13-9-10-25-19(13)20(24)22-15/h3-10,14,23H,2,21H2,1H3,(H,22,24)
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n/an/a 0.820n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149097
PNG
(US8962648, 1120)
Show SMILES CC[C@H](N)c1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1/C20H18N2O2S/c1-2-14(21)11-3-5-12(6-4-11)17-16(23)8-7-15-18(17)13-9-10-25-19(13)20(24)22-15/h3-10,14,23H,2,21H2,1H3,(H,22,24)/t14-/s2
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n/an/a 0.880n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149038
PNG
(US8962648, 272)
Show SMILES C[C@@H](N(C)C)c1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1/C21H20N2O2S/c1-12(23(2)3)13-4-6-14(7-5-13)18-17(24)9-8-16-19(18)15-10-11-26-20(15)21(25)22-16/h4-12,24H,1-3H3,(H,22,25)/t12-/s2
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n/an/a 0.880n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149010
PNG
(US8962648, 187)
Show SMILES CNCc1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1S/C19H16N2O2S/c1-20-10-11-2-4-12(5-3-11)16-15(22)7-6-14-17(16)13-8-9-24-18(13)19(23)21-14/h2-9,20,22H,10H2,1H3,(H,21,23)
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US Patent
n/an/a 0.900n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149074
PNG
(US8962648, 359)
Show SMILES CC(N)c1ccc(cc1F)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1/C19H15FN2O2S/c1-9(21)11-3-2-10(8-13(11)20)16-15(23)5-4-14-17(16)12-6-7-25-18(12)19(24)22-14/h2-9,23H,21H2,1H3,(H,22,24)
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n/an/a 0.920n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149044
PNG
(US8962648, 278)
Show SMILES OC1CCN(Cc2ccc(cc2F)-c2c(O)ccc3[nH]c(=O)c4sccc4c23)C1
Show InChI InChI=1/C22H19FN2O3S/c23-16-9-12(1-2-13(16)10-25-7-5-14(26)11-25)19-18(27)4-3-17-20(19)15-6-8-29-21(15)22(28)24-17/h1-4,6,8-9,14,26-27H,5,7,10-11H2,(H,24,28)
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n/an/a 0.970n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149169
PNG
(US8962648, 1271)
Show SMILES CC(C)(CN)c1ccc(cc1F)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1S/C21H19FN2O2S/c1-21(2,10-23)13-4-3-11(9-14(13)22)17-16(25)6-5-15-18(17)12-7-8-27-19(12)20(26)24-15/h3-9,25H,10,23H2,1-2H3,(H,24,26)
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n/an/a 1n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149007
PNG
(US8962648, 175 | US8962648, 176)
Show SMILES NCCc1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1S/C19H16N2O2S/c20-9-7-11-1-3-12(4-2-11)16-15(22)6-5-14-17(16)13-8-10-24-18(13)19(23)21-14/h1-6,8,10,22H,7,9,20H2,(H,21,23)
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n/an/a 1.10n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149087
PNG
(US8962648, 1082)
Show SMILES CN[C@@H](C)c1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1/C20H18N2O2S/c1-11(21-2)12-3-5-13(6-4-12)17-16(23)8-7-15-18(17)14-9-10-25-19(14)20(24)22-15/h3-11,21,23H,1-2H3,(H,22,24)/t11-/s2
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n/an/a 1.10n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149067
PNG
(US8962648, 345)
Show SMILES NC1Cc2ccc(cc2C1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1/C20H16N2O2S/c21-13-8-10-1-2-11(7-12(10)9-13)17-16(23)4-3-15-18(17)14-5-6-25-19(14)20(24)22-15/h1-7,13,23H,8-9,21H2,(H,22,24)
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n/an/a 1.20n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149007
PNG
(US8962648, 175 | US8962648, 176)
Show SMILES NCCc1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1S/C19H16N2O2S/c20-9-7-11-1-3-12(4-2-11)16-15(22)6-5-14-17(16)13-8-10-24-18(13)19(23)21-14/h1-6,8,10,22H,7,9,20H2,(H,21,23)
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n/an/a 1.20n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149104
PNG
(US8962648, 1131)
Show SMILES CC[C@@H](N)c1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1/C20H18N2O2S/c1-2-14(21)11-3-5-12(6-4-11)17-16(23)8-7-15-18(17)13-9-10-25-19(13)20(24)22-15/h3-10,14,23H,2,21H2,1H3,(H,22,24)/t14-/s2
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n/an/a 1.30n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149112
PNG
(US8962648, 1148)
Show SMILES CC[C@H](NC)c1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1/C21H20N2O2S/c1-3-15(22-2)12-4-6-13(7-5-12)18-17(24)9-8-16-19(18)14-10-11-26-20(14)21(25)23-16/h4-11,15,22,24H,3H2,1-2H3,(H,23,25)/t15-/s2
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n/an/a 1.30n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149131
PNG
(US8962648, 1187)
Show SMILES CNC[C@H](C)c1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1/C21H20N2O2S/c1-12(11-22-2)13-3-5-14(6-4-13)18-17(24)8-7-16-19(18)15-9-10-26-20(15)21(25)23-16/h3-10,12,22,24H,11H2,1-2H3,(H,23,25)/t12-/s2
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n/an/a 1.30n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149081
PNG
(US8962648, 1052)
Show SMILES CN[C@H](C)c1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1/C20H18N2O2S/c1-11(21-2)12-3-5-13(6-4-12)17-16(23)8-7-15-18(17)14-9-10-25-19(14)20(24)22-15/h3-11,21,23H,1-2H3,(H,22,24)/t11-/s2
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n/an/a 1.30n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149094
PNG
(US8962648, 1111)
Show SMILES CC(CN)c1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1/C20H18N2O2S/c1-11(10-21)12-2-4-13(5-3-12)17-16(23)7-6-15-18(17)14-8-9-25-19(14)20(24)22-15/h2-9,11,23H,10,21H2,1H3,(H,22,24)
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n/an/a 1.30n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149091
PNG
(US8962648, 1095)
Show SMILES CC(N)Cc1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1/C20H18N2O2S/c1-11(21)10-12-2-4-13(5-3-12)17-16(23)7-6-15-18(17)14-8-9-25-19(14)20(24)22-15/h2-9,11,23H,10,21H2,1H3,(H,22,24)
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n/an/a 1.30n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149121
PNG
(US8962648, 1163)
Show SMILES C[C@H](CN)c1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1/C20H18N2O2S/c1-11(10-21)12-2-4-13(5-3-12)17-16(23)7-6-15-18(17)14-8-9-25-19(14)20(24)22-15/h2-9,11,23H,10,21H2,1H3,(H,22,24)/t11-/s2
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n/an/a 1.30n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149102
PNG
(US8962648, 1127)
Show SMILES CCN[C@H](CC)c1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1/C22H22N2O2S/c1-3-16(23-4-2)13-5-7-14(8-6-13)19-18(25)10-9-17-20(19)15-11-12-27-21(15)22(26)24-17/h5-12,16,23,25H,3-4H2,1-2H3,(H,24,26)/t16-/s2
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n/an/a 1.40n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149159
PNG
(US8962648, 1252)
Show SMILES CC(C)C(CN)c1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1/C22H22N2O2S/c1-12(2)16(11-23)13-3-5-14(6-4-13)19-18(25)8-7-17-20(19)15-9-10-27-21(15)22(26)24-17/h3-10,12,16,25H,11,23H2,1-2H3,(H,24,26)
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n/an/a 1.40n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149127
PNG
(US8962648, 1174)
Show SMILES CC(CN)c1ccc(cc1F)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1/C20H17FN2O2S/c1-10(9-22)12-3-2-11(8-14(12)21)17-16(24)5-4-15-18(17)13-6-7-26-19(13)20(25)23-15/h2-8,10,24H,9,22H2,1H3,(H,23,25)
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n/an/a 1.5n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149012
PNG
(US8962648, 191 | US8962648, 192)
Show SMILES CC(N(C)C)c1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1/C21H20N2O2S/c1-12(23(2)3)13-4-6-14(7-5-13)18-17(24)9-8-16-19(18)15-10-11-26-20(15)21(25)22-16/h4-12,24H,1-3H3,(H,22,25)
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n/an/a 1.60n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149185
PNG
(US8962648, 1300)
Show SMILES NCC1(CCC1)c1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1S/C22H20N2O2S/c23-12-22(9-1-10-22)14-4-2-13(3-5-14)18-17(25)7-6-16-19(18)15-8-11-27-20(15)21(26)24-16/h2-8,11,25H,1,9-10,12,23H2,(H,24,26)
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n/an/a 1.70n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM148992
PNG
(US8962648, 65)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1S/C17H12N2O4S2/c18-25(22,23)10-3-1-9(2-4-10)14-13(20)6-5-12-15(14)11-7-8-24-16(11)17(21)19-12/h1-8,20H,(H,19,21)(H2,18,22,23)
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n/an/a 1.80n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149140
PNG
(US8962648, 1209)
Show SMILES CCC(CC)(CN)c1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1S/C23H24N2O2S/c1-3-23(4-2,13-24)15-7-5-14(6-8-15)19-18(26)10-9-17-20(19)16-11-12-28-21(16)22(27)25-17/h5-12,26H,3-4,13,24H2,1-2H3,(H,25,27)
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n/an/a 1.80n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149056
PNG
(US8962648, 327)
Show SMILES CN(C)CCc1ccc(cc1F)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1S/C21H19FN2O2S/c1-24(2)9-7-12-3-4-13(11-15(12)22)18-17(25)6-5-16-19(18)14-8-10-27-20(14)21(26)23-16/h3-6,8,10-11,25H,7,9H2,1-2H3,(H,23,26)
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n/an/a 1.90n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149065
PNG
(US8962648, 339)
Show SMILES CCC(N(C)C)c1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1/C22H22N2O2S/c1-4-17(24(2)3)13-5-7-14(8-6-13)19-18(25)10-9-16-20(19)15-11-12-27-21(15)22(26)23-16/h5-12,17,25H,4H2,1-3H3,(H,23,26)
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n/an/a 1.90n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149070
PNG
(US8962648, 348)
Show SMILES NCC1(CC1)c1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1S/C21H18N2O2S/c22-11-21(8-9-21)13-3-1-12(2-4-13)17-16(24)6-5-15-18(17)14-7-10-26-19(14)20(25)23-15/h1-7,10,24H,8-9,11,22H2,(H,23,25)
PDB

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n/an/a 1.90n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149012
PNG
(US8962648, 191 | US8962648, 192)
Show SMILES CC(N(C)C)c1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1/C21H20N2O2S/c1-12(23(2)3)13-4-6-14(7-5-13)18-17(24)9-8-16-19(18)15-10-11-26-20(15)21(25)22-16/h4-12,24H,1-3H3,(H,22,25)
PDB

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n/an/a 1.90n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149071
PNG
(US8962648, 349)
Show SMILES CC(N(C)C)c1ccc(cc1F)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1/C21H19FN2O2S/c1-11(24(2)3)13-5-4-12(10-15(13)22)18-17(25)7-6-16-19(18)14-8-9-27-20(14)21(26)23-16/h4-11,25H,1-3H3,(H,23,26)
PDB

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n/an/a 1.90n/an/an/an/an/an/a



OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149119
PNG
(US8962648, 1161)
Show SMILES COc1ccc2[nH]c(=O)c3sccc3c2c1-c1ccc(cc1)[C@@H](C)CN
Show InChI InChI=1/C21H20N2O2S/c1-12(11-22)13-3-5-14(6-4-13)18-17(25-2)8-7-16-19(18)15-9-10-26-20(15)21(24)23-16/h3-10,12H,11,22H2,1-2H3,(H,23,24)/t12-/s2
PDB

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OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149035
PNG
(US8962648, 267)
Show SMILES CCNCc1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1S/C20H18N2O2S/c1-2-21-11-12-3-5-13(6-4-12)17-16(23)8-7-15-18(17)14-9-10-25-19(14)20(24)22-15/h3-10,21,23H,2,11H2,1H3,(H,22,24)
PDB

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OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149052
PNG
(US8962648, 313)
Show SMILES CC(O)c1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1/C19H15NO3S/c1-10(21)11-2-4-12(5-3-11)16-15(22)7-6-14-17(16)13-8-9-24-18(13)19(23)20-14/h2-10,21-22H,1H3,(H,20,23)
PDB

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OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM149014
PNG
(US8962648, 193 | US8962648, 347)
Show SMILES CC(NS(C)(=O)=O)c1ccc(cc1)-c1c(O)ccc2[nH]c(=O)c3sccc3c12
Show InChI InChI=1/C20H18N2O4S2/c1-11(22-28(2,25)26)12-3-5-13(6-4-12)17-16(23)8-7-15-18(17)14-9-10-27-19(14)20(24)21-15/h3-11,22-23H,1-2H3,(H,21,24)
PDB

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OncoTherapy Science, Inc.

US Patent


Assay Description
PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a s...


US Patent US8962648 (2015)

More data for this
Ligand-Target Pair
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