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Compile Data Set for Download or QSAR

Found 2149 hits with Last Name = 'johnson' and Initial = 'tl'   
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
Corticotropin releasing factor receptor


(Rattus norvegicus (rat))
BDBM50387635
PNG
(CHEMBL2058338)
Show SMILES CCC(C1CC1)n1c2nccc(-c3cc(C)c(OC)cc3Cl)c2nc(C)c1=O
Show InChI InChI=1S/C22H24ClN3O2/c1-5-18(14-6-7-14)26-21-20(25-13(3)22(26)27)15(8-9-24-21)16-10-12(2)19(28-4)11-17(16)23/h8-11,14,18H,5-7H2,1-4H3
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n/an/a 0.680n/an/an/an/an/an/a



Bristol-Myers Squibb Co

Curated by ChEMBL


Assay Description
Antagonist activity at rat CFR1R


Bioorg Med Chem Lett 22: 4986-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.034
BindingDB Entry DOI: 10.7270/Q23X87Q6
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM224498
PNG
(US10080750, Compound 176 | US9321760, 176 | US9662...)
Show SMILES NC[C@@H](N1CCN(CC1)c1ncnc(N)c1-c1ccc(F)cc1)c1ccc(Cl)nc1
Show InChI InChI=1S/C21H23ClFN7/c22-18-6-3-15(12-26-18)17(11-24)29-7-9-30(10-8-29)21-19(20(25)27-13-28-21)14-1-4-16(23)5-2-14/h1-6,12-13,17H,7-11,24H2,(H2,25,27,28)/t17-/m1/s1
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n/an/a 0.800n/an/an/an/a7.5n/a



Merck Patent GmbH

US Patent


Assay Description
P70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components was then added to the com...


US Patent US9321760 (2016)


BindingDB Entry DOI: 10.7270/Q2R78D2R
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM224498
PNG
(US10080750, Compound 176 | US9321760, 176 | US9662...)
Show SMILES NC[C@@H](N1CCN(CC1)c1ncnc(N)c1-c1ccc(F)cc1)c1ccc(Cl)nc1
Show InChI InChI=1S/C21H23ClFN7/c22-18-6-3-15(12-26-18)17(11-24)29-7-9-30(10-8-29)21-19(20(25)27-13-28-21)14-1-4-16(23)5-2-14/h1-6,12-13,17H,7-11,24H2,(H2,25,27,28)/t17-/m1/s1
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Merck Patent GmbH

US Patent


Assay Description
P70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components was then added to the com...


US Patent US9662330 (2017)


Article DOI: 10.1021/jm0507781
More data for this
Ligand-Target Pair
P70S6K (T412E)


(Homo sapiens (Human))
BDBM224498
PNG
(US10080750, Compound 176 | US9321760, 176 | US9662...)
Show SMILES NC[C@@H](N1CCN(CC1)c1ncnc(N)c1-c1ccc(F)cc1)c1ccc(Cl)nc1
Show InChI InChI=1S/C21H23ClFN7/c22-18-6-3-15(12-26-18)17(11-24)29-7-9-30(10-8-29)21-19(20(25)27-13-28-21)14-1-4-16(23)5-2-14/h1-6,12-13,17H,7-11,24H2,(H2,25,27,28)/t17-/m1/s1
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n/an/a 0.800n/an/an/an/a7.5n/a



Merck Patent GmbH

US Patent


Assay Description
P70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components was then added to the com...


US Patent US10080750 (2018)


Article DOI: 10.1021/bi049459m
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor


(Rattus norvegicus (rat))
BDBM50387601
PNG
(CHEMBL2058596)
Show SMILES CCC(C1CC1)n1c2nccc(-c3cc(F)c(cc3Cl)N(C)C)c2nc(C)c1=O
Show InChI InChI=1S/C22H24ClFN4O/c1-5-18(13-6-7-13)28-21-20(26-12(2)22(28)29)14(8-9-25-21)15-10-17(24)19(27(3)4)11-16(15)23/h8-11,13,18H,5-7H2,1-4H3
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n/an/a 0.820n/an/an/an/an/an/a



Bristol-Myers Squibb Co

Curated by ChEMBL


Assay Description
Antagonist activity at rat CFR1R


Bioorg Med Chem Lett 22: 4986-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.034
BindingDB Entry DOI: 10.7270/Q23X87Q6
More data for this
Ligand-Target Pair
P70S6K (T412E)


(Homo sapiens (Human))
BDBM224487
PNG
(US10080750, Compound 165 | US9321760, 165 | US9662...)
Show SMILES NCC(N1CCN(CC1)c1ncnc(N)c1-c1ccc(F)cc1)c1ccc(Cl)c(F)c1
Show InChI InChI=1S/C22H23ClF2N6/c23-17-6-3-15(11-18(17)25)19(12-26)30-7-9-31(10-8-30)22-20(21(27)28-13-29-22)14-1-4-16(24)5-2-14/h1-6,11,13,19H,7-10,12,26H2,(H2,27,28,29)
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n/an/a 0.900n/an/an/an/a7.5n/a



Merck Patent GmbH

US Patent


Assay Description
P70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components was then added to the com...


US Patent US10080750 (2018)


Article DOI: 10.1021/bi049459m
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM224487
PNG
(US10080750, Compound 165 | US9321760, 165 | US9662...)
Show SMILES NCC(N1CCN(CC1)c1ncnc(N)c1-c1ccc(F)cc1)c1ccc(Cl)c(F)c1
Show InChI InChI=1S/C22H23ClF2N6/c23-17-6-3-15(11-18(17)25)19(12-26)30-7-9-31(10-8-30)22-20(21(27)28-13-29-22)14-1-4-16(24)5-2-14/h1-6,11,13,19H,7-10,12,26H2,(H2,27,28,29)
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Merck Patent GmbH

US Patent


Assay Description
P70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components was then added to the com...


US Patent US9662330 (2017)


Article DOI: 10.1021/jm0507781
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM224487
PNG
(US10080750, Compound 165 | US9321760, 165 | US9662...)
Show SMILES NCC(N1CCN(CC1)c1ncnc(N)c1-c1ccc(F)cc1)c1ccc(Cl)c(F)c1
Show InChI InChI=1S/C22H23ClF2N6/c23-17-6-3-15(11-18(17)25)19(12-26)30-7-9-31(10-8-30)22-20(21(27)28-13-29-22)14-1-4-16(24)5-2-14/h1-6,11,13,19H,7-10,12,26H2,(H2,27,28,29)
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Merck Patent GmbH

US Patent


Assay Description
P70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components was then added to the com...


US Patent US9321760 (2016)


BindingDB Entry DOI: 10.7270/Q2R78D2R
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM221760
PNG
(US9314468, Table 7, Compound 47)
Show SMILES CC(C)(C)OC(=O)Cn1c2ccccc2c2ccnc(CN(CCCCN)[C@H]3CCCc4cccnc34)c12
Show InChI InChI=1S/C31H39N5O2/c1-31(2,3)38-28(37)21-36-26-13-5-4-12-23(26)24-15-18-33-25(30(24)36)20-35(19-7-6-16-32)27-14-8-10-22-11-9-17-34-29(22)27/h4-5,9,11-13,15,17-18,27H,6-8,10,14,16,19-21,32H2,1-3H3/t27-/m0/s1
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n/an/a 1n/an/an/an/an/a37



Altiris Therapeutics, Inc.

US Patent


Assay Description
Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of...


US Patent US9314468 (2016)


BindingDB Entry DOI: 10.7270/Q2DF6Q2P
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM221860
PNG
(US9314468, Table 7, Compound 147)
Show SMILES C(CN(Cc1nccc2c3ccccc3n(CCC3CCOCC3)c12)[C@H]1CCCc2cccnc12)CN1CCNCC1
Show InChI InChI=1S/C35H46N6O/c1-2-9-32-29(8-1)30-11-16-37-31(35(30)41(32)21-12-27-13-24-42-25-14-27)26-40(20-5-19-39-22-17-36-18-23-39)33-10-3-6-28-7-4-15-38-34(28)33/h1-2,4,7-9,11,15-16,27,33,36H,3,5-6,10,12-14,17-26H2/t33-/m0/s1
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n/an/a 1n/an/an/an/an/a37



Altiris Therapeutics, Inc.

US Patent


Assay Description
Functional modulation of CXCR4 was determined by calcium mobilization assay using leukemic lymphoid CEM cells, which naturally express high levels of...


US Patent US9314468 (2016)


BindingDB Entry DOI: 10.7270/Q2DF6Q2P
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor


(Rattus norvegicus (rat))
BDBM50387603
PNG
(CHEMBL2058598)
Show SMILES CCC(C1CC1)n1c2nccc(-c3cc(C)c(Cl)cc3OC)c2nc(C)c1=O
Show InChI InChI=1S/C22H24ClN3O2/c1-5-18(14-6-7-14)26-21-20(25-13(3)22(26)27)15(8-9-24-21)16-10-12(2)17(23)11-19(16)28-4/h8-11,14,18H,5-7H2,1-4H3
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Bristol-Myers Squibb Co

Curated by ChEMBL


Assay Description
Antagonist activity at rat CFR1R


Bioorg Med Chem Lett 22: 4986-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.034
BindingDB Entry DOI: 10.7270/Q23X87Q6
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM224485
PNG
(US10080750, Compound 163 | US9321760, 163 | US9662...)
Show SMILES NCC(N1CCN(CC1)c1ncnc(N)c1-c1ccc(F)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H24ClFN6/c23-17-5-1-15(2-6-17)19(13-25)29-9-11-30(12-10-29)22-20(21(26)27-14-28-22)16-3-7-18(24)8-4-16/h1-8,14,19H,9-13,25H2,(H2,26,27,28)
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Merck Patent GmbH

US Patent


Assay Description
P70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components was then added to the com...


US Patent US9662330 (2017)


Article DOI: 10.1021/jm0507781
More data for this
Ligand-Target Pair
P70S6K (T412E)


(Homo sapiens (Human))
BDBM224485
PNG
(US10080750, Compound 163 | US9321760, 163 | US9662...)
Show SMILES NCC(N1CCN(CC1)c1ncnc(N)c1-c1ccc(F)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H24ClFN6/c23-17-5-1-15(2-6-17)19(13-25)29-9-11-30(12-10-29)22-20(21(26)27-14-28-22)16-3-7-18(24)8-4-16/h1-8,14,19H,9-13,25H2,(H2,26,27,28)
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n/an/a 1.30n/an/an/an/a7.5n/a



Merck Patent GmbH

US Patent


Assay Description
P70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components was then added to the com...


US Patent US10080750 (2018)


Article DOI: 10.1021/bi049459m
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM224485
PNG
(US10080750, Compound 163 | US9321760, 163 | US9662...)
Show SMILES NCC(N1CCN(CC1)c1ncnc(N)c1-c1ccc(F)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H24ClFN6/c23-17-5-1-15(2-6-17)19(13-25)29-9-11-30(12-10-29)22-20(21(26)27-14-28-22)16-3-7-18(24)8-4-16/h1-8,14,19H,9-13,25H2,(H2,26,27,28)
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Merck Patent GmbH

US Patent


Assay Description
P70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components was then added to the com...


US Patent US9321760 (2016)


BindingDB Entry DOI: 10.7270/Q2R78D2R
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM224508
PNG
(US10080750, Compound 186 | US9321760, 186 | US9662...)
Show SMILES NCC(N1CCN(CC1)c1ncnc(N)c1-c1cn[nH]c1)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C20H23F3N8O/c21-20(22,23)32-15-3-1-13(2-4-15)16(9-24)30-5-7-31(8-6-30)19-17(14-10-28-29-11-14)18(25)26-12-27-19/h1-4,10-12,16H,5-9,24H2,(H,28,29)(H2,25,26,27)
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Merck Patent GmbH

US Patent


Assay Description
P70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components was then added to the com...


US Patent US9321760 (2016)


BindingDB Entry DOI: 10.7270/Q2R78D2R
More data for this
Ligand-Target Pair
P70S6K (T412E)


(Homo sapiens (Human))
BDBM224508
PNG
(US10080750, Compound 186 | US9321760, 186 | US9662...)
Show SMILES NCC(N1CCN(CC1)c1ncnc(N)c1-c1cn[nH]c1)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C20H23F3N8O/c21-20(22,23)32-15-3-1-13(2-4-15)16(9-24)30-5-7-31(8-6-30)19-17(14-10-28-29-11-14)18(25)26-12-27-19/h1-4,10-12,16H,5-9,24H2,(H,28,29)(H2,25,26,27)
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n/an/a 1.40n/an/an/an/a7.5n/a



Merck Patent GmbH

US Patent


Assay Description
P70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components was then added to the com...


US Patent US10080750 (2018)


Article DOI: 10.1021/bi049459m
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM224508
PNG
(US10080750, Compound 186 | US9321760, 186 | US9662...)
Show SMILES NCC(N1CCN(CC1)c1ncnc(N)c1-c1cn[nH]c1)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C20H23F3N8O/c21-20(22,23)32-15-3-1-13(2-4-15)16(9-24)30-5-7-31(8-6-30)19-17(14-10-28-29-11-14)18(25)26-12-27-19/h1-4,10-12,16H,5-9,24H2,(H,28,29)(H2,25,26,27)
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Merck Patent GmbH

US Patent


Assay Description
P70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components was then added to the com...


US Patent US9662330 (2017)


Article DOI: 10.1021/jm0507781
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor


(Rattus norvegicus (rat))
BDBM50387618
PNG
(CHEMBL2057479)
Show SMILES COCC(C1CC1)n1c2nccc(-c3cc(F)c(OC)cc3Cl)c2nc(C)c1=O
Show InChI InChI=1S/C21H21ClFN3O3/c1-11-21(27)26(17(10-28-2)12-4-5-12)20-19(25-11)13(6-7-24-20)14-8-16(23)18(29-3)9-15(14)22/h6-9,12,17H,4-5,10H2,1-3H3
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Bristol-Myers Squibb Co

Curated by ChEMBL


Assay Description
Antagonist activity at rat CFR1R


Bioorg Med Chem Lett 22: 4986-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.034
BindingDB Entry DOI: 10.7270/Q23X87Q6
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM224340
PNG
(US10080750, Compound 17 | US9321760, 17 | US966233...)
Show SMILES CN(C)C[C@H](N1CCN(CC1)c1ncnc(N)c1-c1ccc(F)cc1)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C25H28F4N6/c1-33(2)15-21(17-3-7-19(8-4-17)25(27,28)29)34-11-13-35(14-12-34)24-22(23(30)31-16-32-24)18-5-9-20(26)10-6-18/h3-10,16,21H,11-15H2,1-2H3,(H2,30,31,32)/t21-/m0/s1
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Merck Patent GmbH

US Patent


Assay Description
P70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components was then added to the com...


US Patent US9321760 (2016)


BindingDB Entry DOI: 10.7270/Q2R78D2R
More data for this
Ligand-Target Pair
P70S6K (T412E)


(Homo sapiens (Human))
BDBM224340
PNG
(US10080750, Compound 17 | US9321760, 17 | US966233...)
Show SMILES CN(C)C[C@H](N1CCN(CC1)c1ncnc(N)c1-c1ccc(F)cc1)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C25H28F4N6/c1-33(2)15-21(17-3-7-19(8-4-17)25(27,28)29)34-11-13-35(14-12-34)24-22(23(30)31-16-32-24)18-5-9-20(26)10-6-18/h3-10,16,21H,11-15H2,1-2H3,(H2,30,31,32)/t21-/m0/s1
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n/an/a 1.70n/an/an/an/a7.5n/a



Merck Patent GmbH

US Patent


Assay Description
P70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components was then added to the com...


US Patent US10080750 (2018)


Article DOI: 10.1021/bi049459m
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM224340
PNG
(US10080750, Compound 17 | US9321760, 17 | US966233...)
Show SMILES CN(C)C[C@H](N1CCN(CC1)c1ncnc(N)c1-c1ccc(F)cc1)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C25H28F4N6/c1-33(2)15-21(17-3-7-19(8-4-17)25(27,28)29)34-11-13-35(14-12-34)24-22(23(30)31-16-32-24)18-5-9-20(26)10-6-18/h3-10,16,21H,11-15H2,1-2H3,(H2,30,31,32)/t21-/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
P70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components was then added to the com...


US Patent US9662330 (2017)


Article DOI: 10.1021/jm0507781
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor


(Rattus norvegicus (rat))
BDBM50387639
PNG
(CHEMBL2058593)
Show SMILES CC[C@H](C1CC1)n1c2nccc(-c3cc(F)c(OC)cc3Cl)c2nc(C)c1=O
Show InChI InChI=1S/C21H21ClFN3O2/c1-4-17(12-5-6-12)26-20-19(25-11(2)21(26)27)13(7-8-24-20)14-9-16(23)18(28-3)10-15(14)22/h7-10,12,17H,4-6H2,1-3H3/t17-/m1/s1
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n/an/a 1.70n/an/an/an/an/an/a



Bristol-Myers Squibb Co

Curated by ChEMBL


Assay Description
Antagonist activity at rat CFR1R


Bioorg Med Chem Lett 22: 4986-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.034
BindingDB Entry DOI: 10.7270/Q23X87Q6
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM84796
PNG
(PF-00215924)
Show SMILES Clc1ccc(cc1)-c1c[nH]c(n1)-c1cc2ccccc2cn1
Show InChI InChI=1S/C18H14ClN3/c19-15-7-5-12(6-8-15)17-11-21-18(22-17)16-9-13-3-1-2-4-14(13)10-20-16/h1-8,10-11,16,20H,9H2/q-1/t16-/m0/s1
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n/an/a 1.80n/an/an/an/a7.525



Pfizer Inc.



Assay Description
Inhibition of active p38a MAP kinase by inhibitors was determinedusing a p38a cascade activity assay. A 30-lL reaction mixture wasprepared containing...


Chem Biol Drug Des 74: 547-59 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00884.x
BindingDB Entry DOI: 10.7270/Q2930RPH
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM224469
PNG
(US10080750, Compound 147 | US9321760, 147 | US9662...)
Show SMILES CN(C)CCOC(C1CCN(CC1)c1ncnc(N)c1-c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C26H31F2N5O/c1-32(2)15-16-34-24(19-5-9-22(28)10-6-19)20-11-13-33(14-12-20)26-23(25(29)30-17-31-26)18-3-7-21(27)8-4-18/h3-10,17,20,24H,11-16H2,1-2H3,(H2,29,30,31)
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n/an/a 2n/an/an/an/a7.5n/a



Merck Patent GmbH

US Patent


Assay Description
P70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components was then added to the com...


US Patent US9321760 (2016)


BindingDB Entry DOI: 10.7270/Q2R78D2R
More data for this
Ligand-Target Pair
P70S6K (T412E)


(Homo sapiens (Human))
BDBM224469
PNG
(US10080750, Compound 147 | US9321760, 147 | US9662...)
Show SMILES CN(C)CCOC(C1CCN(CC1)c1ncnc(N)c1-c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C26H31F2N5O/c1-32(2)15-16-34-24(19-5-9-22(28)10-6-19)20-11-13-33(14-12-20)26-23(25(29)30-17-31-26)18-3-7-21(27)8-4-18/h3-10,17,20,24H,11-16H2,1-2H3,(H2,29,30,31)
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n/an/a 2n/an/an/an/a7.5n/a



Merck Patent GmbH

US Patent


Assay Description
P70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components was then added to the com...


US Patent US10080750 (2018)


Article DOI: 10.1021/bi049459m
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM224469
PNG
(US10080750, Compound 147 | US9321760, 147 | US9662...)
Show SMILES CN(C)CCOC(C1CCN(CC1)c1ncnc(N)c1-c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C26H31F2N5O/c1-32(2)15-16-34-24(19-5-9-22(28)10-6-19)20-11-13-33(14-12-20)26-23(25(29)30-17-31-26)18-3-7-21(27)8-4-18/h3-10,17,20,24H,11-16H2,1-2H3,(H2,29,30,31)
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Merck Patent GmbH

US Patent


Assay Description
P70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components was then added to the com...


US Patent US9662330 (2017)


Article DOI: 10.1021/jm0507781
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor


(Rattus norvegicus (rat))
BDBM50387636
PNG
(CHEMBL2058589)
Show SMILES CCOc1cc(Cl)c(cc1C)-c1ccnc2n(C(CC)C3CC3)c(=O)c(C)nc12
Show InChI InChI=1S/C23H26ClN3O2/c1-5-19(15-7-8-15)27-22-21(26-14(4)23(27)28)16(9-10-25-22)17-11-13(3)20(29-6-2)12-18(17)24/h9-12,15,19H,5-8H2,1-4H3
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n/an/a 2n/an/an/an/an/an/a



Bristol-Myers Squibb Co

Curated by ChEMBL


Assay Description
Antagonist activity at rat CFR1R


Bioorg Med Chem Lett 22: 4986-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.034
BindingDB Entry DOI: 10.7270/Q23X87Q6
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor


(Rattus norvegicus (rat))
BDBM50387617
PNG
(CHEMBL2057478)
Show SMILES CCC(COC)n1c2nccc(-c3cc(F)c(OC)cc3Cl)c2nc(C)c1=O
Show InChI InChI=1S/C20H21ClFN3O3/c1-5-12(10-27-3)25-19-18(24-11(2)20(25)26)13(6-7-23-19)14-8-16(22)17(28-4)9-15(14)21/h6-9,12H,5,10H2,1-4H3
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n/an/a 2.10n/an/an/an/an/an/a



Bristol-Myers Squibb Co

Curated by ChEMBL


Assay Description
Antagonist activity at rat CFR1R


Bioorg Med Chem Lett 22: 4986-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.034
BindingDB Entry DOI: 10.7270/Q23X87Q6
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM224325
PNG
(US10080750, Compound 2 | US9321760, 2 | US9662330,...)
Show SMILES NCC(N1CCN(CC1)c1ncnc(N)c1-c1ccc(F)cc1)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C23H24F4N6/c24-18-7-3-16(4-8-18)20-21(29)30-14-31-22(20)33-11-9-32(10-12-33)19(13-28)15-1-5-17(6-2-15)23(25,26)27/h1-8,14,19H,9-13,28H2,(H2,29,30,31)
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n/an/a 2.20n/an/an/an/a7.5n/a



Merck Patent GmbH

US Patent


Assay Description
P70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components was then added to the com...


US Patent US9321760 (2016)


BindingDB Entry DOI: 10.7270/Q2R78D2R
More data for this
Ligand-Target Pair
P70S6K (T412E)


(Homo sapiens (Human))
BDBM224325
PNG
(US10080750, Compound 2 | US9321760, 2 | US9662330,...)
Show SMILES NCC(N1CCN(CC1)c1ncnc(N)c1-c1ccc(F)cc1)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C23H24F4N6/c24-18-7-3-16(4-8-18)20-21(29)30-14-31-22(20)33-11-9-32(10-12-33)19(13-28)15-1-5-17(6-2-15)23(25,26)27/h1-8,14,19H,9-13,28H2,(H2,29,30,31)
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n/an/a 2.20n/an/an/an/a7.5n/a



Merck Patent GmbH

US Patent


Assay Description
P70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components was then added to the com...


US Patent US10080750 (2018)


Article DOI: 10.1021/bi049459m
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM224325
PNG
(US10080750, Compound 2 | US9321760, 2 | US9662330,...)
Show SMILES NCC(N1CCN(CC1)c1ncnc(N)c1-c1ccc(F)cc1)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C23H24F4N6/c24-18-7-3-16(4-8-18)20-21(29)30-14-31-22(20)33-11-9-32(10-12-33)19(13-28)15-1-5-17(6-2-15)23(25,26)27/h1-8,14,19H,9-13,28H2,(H2,29,30,31)
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n/an/a 2.20n/an/an/an/an/an/a



Merck Patent GmbH

US Patent


Assay Description
P70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components was then added to the com...


US Patent US9662330 (2017)


Article DOI: 10.1021/jm0507781
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM224460
PNG
(US10080750, Compound 138 | US9321760, 138 | US9662...)
Show SMILES Nc1ncnc(N2CCC(CC2)C(O)c2ccc(Cl)cc2)c1-c1ccc(F)cc1
Show InChI InChI=1S/C22H22ClFN4O/c23-17-5-1-15(2-6-17)20(29)16-9-11-28(12-10-16)22-19(21(25)26-13-27-22)14-3-7-18(24)8-4-14/h1-8,13,16,20,29H,9-12H2,(H2,25,26,27)
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Merck Patent GmbH

US Patent


Assay Description
P70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components was then added to the com...


US Patent US9662330 (2017)


Article DOI: 10.1021/jm0507781
More data for this
Ligand-Target Pair
P70S6K (T412E)


(Homo sapiens (Human))
BDBM224460
PNG
(US10080750, Compound 138 | US9321760, 138 | US9662...)
Show SMILES Nc1ncnc(N2CCC(CC2)C(O)c2ccc(Cl)cc2)c1-c1ccc(F)cc1
Show InChI InChI=1S/C22H22ClFN4O/c23-17-5-1-15(2-6-17)20(29)16-9-11-28(12-10-16)22-19(21(25)26-13-27-22)14-3-7-18(24)8-4-14/h1-8,13,16,20,29H,9-12H2,(H2,25,26,27)
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n/an/a 2.5n/an/an/an/a7.5n/a



Merck Patent GmbH

US Patent


Assay Description
P70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components was then added to the com...


US Patent US10080750 (2018)


Article DOI: 10.1021/bi049459m
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM224460
PNG
(US10080750, Compound 138 | US9321760, 138 | US9662...)
Show SMILES Nc1ncnc(N2CCC(CC2)C(O)c2ccc(Cl)cc2)c1-c1ccc(F)cc1
Show InChI InChI=1S/C22H22ClFN4O/c23-17-5-1-15(2-6-17)20(29)16-9-11-28(12-10-16)22-19(21(25)26-13-27-22)14-3-7-18(24)8-4-14/h1-8,13,16,20,29H,9-12H2,(H2,25,26,27)
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n/an/a 2.5n/an/an/an/a7.5n/a



Merck Patent GmbH

US Patent


Assay Description
P70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components was then added to the com...


US Patent US9321760 (2016)


BindingDB Entry DOI: 10.7270/Q2R78D2R
More data for this
Ligand-Target Pair
P70S6K (T412E)


(Homo sapiens (Human))
BDBM224326
PNG
(US10080750, Compound 3 | US9321760, 3 | US9662330,...)
Show SMILES NC[C@@H](N1CCN(CC1)c1ncnc(N)c1-c1ccc(F)cc1)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C23H24F4N6/c24-18-7-3-16(4-8-18)20-21(29)30-14-31-22(20)33-11-9-32(10-12-33)19(13-28)15-1-5-17(6-2-15)23(25,26)27/h1-8,14,19H,9-13,28H2,(H2,29,30,31)/t19-/m1/s1
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n/an/a 2.60n/an/an/an/a7.5n/a



Merck Patent GmbH

US Patent


Assay Description
P70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components was then added to the com...


US Patent US10080750 (2018)


Article DOI: 10.1021/bi049459m
More data for this
Ligand-Target Pair
P70S6K (T412E)


(Homo sapiens (Human))
BDBM224497
PNG
(US10080750, Compound 175 | US9321760, 175 | US9662...)
Show SMILES NC[C@H](N1CCN(CC1)c1ncnc(N)c1-c1ccc(F)cc1)c1ccc(Cl)nc1
Show InChI InChI=1S/C21H23ClFN7/c22-18-6-3-15(12-26-18)17(11-24)29-7-9-30(10-8-29)21-19(20(25)27-13-28-21)14-1-4-16(23)5-2-14/h1-6,12-13,17H,7-11,24H2,(H2,25,27,28)/t17-/m0/s1
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n/an/a 2.60n/an/an/an/a7.5n/a



Merck Patent GmbH

US Patent


Assay Description
P70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components was then added to the com...


US Patent US10080750 (2018)


Article DOI: 10.1021/bi049459m
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM224326
PNG
(US10080750, Compound 3 | US9321760, 3 | US9662330,...)
Show SMILES NC[C@@H](N1CCN(CC1)c1ncnc(N)c1-c1ccc(F)cc1)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C23H24F4N6/c24-18-7-3-16(4-8-18)20-21(29)30-14-31-22(20)33-11-9-32(10-12-33)19(13-28)15-1-5-17(6-2-15)23(25,26)27/h1-8,14,19H,9-13,28H2,(H2,29,30,31)/t19-/m1/s1
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Merck Patent GmbH

US Patent


Assay Description
P70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components was then added to the com...


US Patent US9662330 (2017)


Article DOI: 10.1021/jm0507781
More data for this
Ligand-Target Pair
P70S6K (T412E)


(Homo sapiens (Human))
BDBM224526
PNG
(US10080750, Compound 204 | US9321760, 204 | US9662...)
Show SMILES Nc1ncnc(N2CCC(N)(CNC(=O)c3ccc(F)cc3F)C2)c1-c1cccc(F)c1
Show InChI InChI=1S/C22H21F3N6O/c23-14-3-1-2-13(8-14)18-19(26)29-12-30-20(18)31-7-6-22(27,11-31)10-28-21(32)16-5-4-15(24)9-17(16)25/h1-5,8-9,12H,6-7,10-11,27H2,(H,28,32)(H2,26,29,30)
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n/an/a 2.60n/an/an/an/a7.5n/a



Merck Patent GmbH

US Patent


Assay Description
P70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components was then added to the com...


US Patent US10080750 (2018)


Article DOI: 10.1021/bi049459m
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM224526
PNG
(US10080750, Compound 204 | US9321760, 204 | US9662...)
Show SMILES Nc1ncnc(N2CCC(N)(CNC(=O)c3ccc(F)cc3F)C2)c1-c1cccc(F)c1
Show InChI InChI=1S/C22H21F3N6O/c23-14-3-1-2-13(8-14)18-19(26)29-12-30-20(18)31-7-6-22(27,11-31)10-28-21(32)16-5-4-15(24)9-17(16)25/h1-5,8-9,12H,6-7,10-11,27H2,(H,28,32)(H2,26,29,30)
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Merck Patent GmbH

US Patent


Assay Description
P70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components was then added to the com...


US Patent US9662330 (2017)


Article DOI: 10.1021/jm0507781
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM224497
PNG
(US10080750, Compound 175 | US9321760, 175 | US9662...)
Show SMILES NC[C@H](N1CCN(CC1)c1ncnc(N)c1-c1ccc(F)cc1)c1ccc(Cl)nc1
Show InChI InChI=1S/C21H23ClFN7/c22-18-6-3-15(12-26-18)17(11-24)29-7-9-30(10-8-29)21-19(20(25)27-13-28-21)14-1-4-16(23)5-2-14/h1-6,12-13,17H,7-11,24H2,(H2,25,27,28)/t17-/m0/s1
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Merck Patent GmbH

US Patent


Assay Description
P70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components was then added to the com...


US Patent US9662330 (2017)


Article DOI: 10.1021/jm0507781
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM224526
PNG
(US10080750, Compound 204 | US9321760, 204 | US9662...)
Show SMILES Nc1ncnc(N2CCC(N)(CNC(=O)c3ccc(F)cc3F)C2)c1-c1cccc(F)c1
Show InChI InChI=1S/C22H21F3N6O/c23-14-3-1-2-13(8-14)18-19(26)29-12-30-20(18)31-7-6-22(27,11-31)10-28-21(32)16-5-4-15(24)9-17(16)25/h1-5,8-9,12H,6-7,10-11,27H2,(H,28,32)(H2,26,29,30)
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n/an/a 2.60n/an/an/an/a7.5n/a



Merck Patent GmbH

US Patent


Assay Description
P70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components was then added to the com...


US Patent US9321760 (2016)


BindingDB Entry DOI: 10.7270/Q2R78D2R
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM224326
PNG
(US10080750, Compound 3 | US9321760, 3 | US9662330,...)
Show SMILES NC[C@@H](N1CCN(CC1)c1ncnc(N)c1-c1ccc(F)cc1)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C23H24F4N6/c24-18-7-3-16(4-8-18)20-21(29)30-14-31-22(20)33-11-9-32(10-12-33)19(13-28)15-1-5-17(6-2-15)23(25,26)27/h1-8,14,19H,9-13,28H2,(H2,29,30,31)/t19-/m1/s1
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Merck Patent GmbH

US Patent


Assay Description
P70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components was then added to the com...


US Patent US9321760 (2016)


BindingDB Entry DOI: 10.7270/Q2R78D2R
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM224497
PNG
(US10080750, Compound 175 | US9321760, 175 | US9662...)
Show SMILES NC[C@H](N1CCN(CC1)c1ncnc(N)c1-c1ccc(F)cc1)c1ccc(Cl)nc1
Show InChI InChI=1S/C21H23ClFN7/c22-18-6-3-15(12-26-18)17(11-24)29-7-9-30(10-8-29)21-19(20(25)27-13-28-21)14-1-4-16(23)5-2-14/h1-6,12-13,17H,7-11,24H2,(H2,25,27,28)/t17-/m0/s1
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Merck Patent GmbH

US Patent


Assay Description
P70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components was then added to the com...


US Patent US9321760 (2016)


BindingDB Entry DOI: 10.7270/Q2R78D2R
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM224330
PNG
(US10080750, Compound 7 | US9321760, 7 | US9662330,...)
Show SMILES NCC(N1CCN(CC1)c1ncnc(N)c1-c1cn[nH]c1)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C20H23F3N8/c21-20(22,23)15-3-1-13(2-4-15)16(9-24)30-5-7-31(8-6-30)19-17(14-10-28-29-11-14)18(25)26-12-27-19/h1-4,10-12,16H,5-9,24H2,(H,28,29)(H2,25,26,27)
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Merck Patent GmbH

US Patent


Assay Description
P70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components was then added to the com...


US Patent US9662330 (2017)


Article DOI: 10.1021/jm0507781
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM224330
PNG
(US10080750, Compound 7 | US9321760, 7 | US9662330,...)
Show SMILES NCC(N1CCN(CC1)c1ncnc(N)c1-c1cn[nH]c1)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C20H23F3N8/c21-20(22,23)15-3-1-13(2-4-15)16(9-24)30-5-7-31(8-6-30)19-17(14-10-28-29-11-14)18(25)26-12-27-19/h1-4,10-12,16H,5-9,24H2,(H,28,29)(H2,25,26,27)
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Assay Description
P70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components was then added to the com...


US Patent US9321760 (2016)


BindingDB Entry DOI: 10.7270/Q2R78D2R
More data for this
Ligand-Target Pair
P70S6K (T412E)


(Homo sapiens (Human))
BDBM224330
PNG
(US10080750, Compound 7 | US9321760, 7 | US9662330,...)
Show SMILES NCC(N1CCN(CC1)c1ncnc(N)c1-c1cn[nH]c1)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C20H23F3N8/c21-20(22,23)15-3-1-13(2-4-15)16(9-24)30-5-7-31(8-6-30)19-17(14-10-28-29-11-14)18(25)26-12-27-19/h1-4,10-12,16H,5-9,24H2,(H,28,29)(H2,25,26,27)
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n/an/a 2.80n/an/an/an/a7.5n/a



Merck Patent GmbH

US Patent


Assay Description
P70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components was then added to the com...


US Patent US10080750 (2018)


Article DOI: 10.1021/bi049459m
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor


(Rattus norvegicus (rat))
BDBM50387616
PNG
(CHEMBL2057477)
Show SMILES COc1ccc(c(C)c1)-c1ccnc2n(C(C3CC3)C3CC3)c(=O)c(C)nc12
Show InChI InChI=1S/C23H25N3O2/c1-13-12-17(28-3)8-9-18(13)19-10-11-24-22-20(19)25-14(2)23(27)26(22)21(15-4-5-15)16-6-7-16/h8-12,15-16,21H,4-7H2,1-3H3
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Bristol-Myers Squibb Co

Curated by ChEMBL


Assay Description
Antagonist activity at rat CFR1R


Bioorg Med Chem Lett 22: 4986-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.034
BindingDB Entry DOI: 10.7270/Q23X87Q6
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM224376
PNG
(US10080750, Compound 53 | US9321760, 53 | US966233...)
Show SMILES NC[C@@H](C1CCN(CC1)c1ncnc(N)c1-c1ccc(F)cc1)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C24H25F4N5/c25-19-7-3-17(4-8-19)21-22(30)31-14-32-23(21)33-11-9-16(10-12-33)20(13-29)15-1-5-18(6-2-15)24(26,27)28/h1-8,14,16,20H,9-13,29H2,(H2,30,31,32)/t20-/m1/s1
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Merck Patent GmbH

US Patent


Assay Description
P70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components was then added to the com...


US Patent US9662330 (2017)


Article DOI: 10.1021/jm0507781
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM224376
PNG
(US10080750, Compound 53 | US9321760, 53 | US966233...)
Show SMILES NC[C@@H](C1CCN(CC1)c1ncnc(N)c1-c1ccc(F)cc1)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C24H25F4N5/c25-19-7-3-17(4-8-19)21-22(30)31-14-32-23(21)33-11-9-16(10-12-33)20(13-29)15-1-5-18(6-2-15)24(26,27)28/h1-8,14,16,20H,9-13,29H2,(H2,30,31,32)/t20-/m1/s1
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Merck Patent GmbH

US Patent


Assay Description
P70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components was then added to the com...


US Patent US9321760 (2016)


BindingDB Entry DOI: 10.7270/Q2R78D2R
More data for this
Ligand-Target Pair
P70S6K (T412E)


(Homo sapiens (Human))
BDBM224376
PNG
(US10080750, Compound 53 | US9321760, 53 | US966233...)
Show SMILES NC[C@@H](C1CCN(CC1)c1ncnc(N)c1-c1ccc(F)cc1)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C24H25F4N5/c25-19-7-3-17(4-8-19)21-22(30)31-14-32-23(21)33-11-9-16(10-12-33)20(13-29)15-1-5-18(6-2-15)24(26,27)28/h1-8,14,16,20H,9-13,29H2,(H2,30,31,32)/t20-/m1/s1
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Article
US Patent
n/an/a 3.20n/an/an/an/a7.5n/a



Merck Patent GmbH

US Patent


Assay Description
P70S6K inhibitor compounds were diluted and plated in 96 well plates. A reaction mixture including the following components was then added to the com...


US Patent US10080750 (2018)


Article DOI: 10.1021/bi049459m
More data for this
Ligand-Target Pair
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