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Compile Data Set for Download or QSAR

Found 1703 hits with Last Name = 'raynaud' and Initial = 'fi'   
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
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241235
PNG
(US9409907, 77)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N[C@@H](C)C(C)(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1/C24H29N7O/c1-15(24(2,3)4)28-22-21-17(9-10-25-22)12-26-23(30-21)29-19-8-7-16(11-20(19)32-6)18-13-27-31(5)14-18/h7-15H,1-6H3,(H,25,28)(H,26,29,30)/t15-/s2
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0.200n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241226
PNG
(US9409907, 68)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C23H27N7O/c1-23(2,3)14-26-21-20-16(8-9-24-21)11-25-22(29-20)28-18-7-6-15(10-19(18)31-5)17-12-27-30(4)13-17/h6-13H,14H2,1-5H3,(H,24,26)(H,25,28,29)
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0.5n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241213
PNG
(US9409907, 55)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NC3CCCCC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C24H27N7O/c1-31-15-18(14-27-31)16-8-9-20(21(12-16)32-2)29-24-26-13-17-10-11-25-23(22(17)30-24)28-19-6-4-3-5-7-19/h8-15,19H,3-7H2,1-2H3,(H,25,28)(H,26,29,30)
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1.30n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241216
PNG
(US9409907, 58)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC3CC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H23N7O/c1-29-13-17(12-26-29)15-5-6-18(19(9-15)30-2)27-22-25-11-16-7-8-23-21(20(16)28-22)24-10-14-3-4-14/h5-9,11-14H,3-4,10H2,1-2H3,(H,23,24)(H,25,27,28)
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2.80n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241195
PNG
(US9409907, 37)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N3CCCC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H23N7O/c1-28-14-17(13-25-28)15-5-6-18(19(11-15)30-2)26-22-24-12-16-7-8-23-21(20(16)27-22)29-9-3-4-10-29/h5-8,11-14H,3-4,9-10H2,1-2H3,(H,24,26,27)
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3.30n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241223
PNG
(US9409907, 65)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H25N7O/c1-14(2)10-24-21-20-16(7-8-23-21)11-25-22(28-20)27-18-6-5-15(9-19(18)30-4)17-12-26-29(3)13-17/h5-9,11-14H,10H2,1-4H3,(H,23,24)(H,25,27,28)
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3.70n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


Citation and Details
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241234
PNG
(US9409907, 76)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N[C@H](C)C(C)(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1/C24H29N7O/c1-15(24(2,3)4)28-22-21-17(9-10-25-22)12-26-23(30-21)29-19-8-7-16(11-20(19)32-6)18-13-27-31(5)14-18/h7-15H,1-6H3,(H,25,28)(H,26,29,30)/t15-/s2
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4.20n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM241213
PNG
(US9409907, 55)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NC3CCCCC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C24H27N7O/c1-31-15-18(14-27-31)16-8-9-20(21(12-16)32-2)29-24-26-13-17-10-11-25-23(22(17)30-24)28-19-6-4-3-5-7-19/h8-15,19H,3-7H2,1-2H3,(H,25,28)(H,26,29,30)
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100n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM241226
PNG
(US9409907, 68)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C23H27N7O/c1-23(2,3)14-26-21-20-16(8-9-24-21)11-25-22(29-20)28-18-7-6-15(10-19(18)31-5)17-12-27-30(4)13-17/h6-13H,14H2,1-5H3,(H,24,26)(H,25,28,29)
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230n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM241234
PNG
(US9409907, 76)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N[C@H](C)C(C)(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1/C24H29N7O/c1-15(24(2,3)4)28-22-21-17(9-10-25-22)12-26-23(30-21)29-19-8-7-16(11-20(19)32-6)18-13-27-31(5)14-18/h7-15H,1-6H3,(H,25,28)(H,26,29,30)/t15-/s2
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240n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM241235
PNG
(US9409907, 77)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N[C@@H](C)C(C)(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1/C24H29N7O/c1-15(24(2,3)4)28-22-21-17(9-10-25-22)12-26-23(30-21)29-19-8-7-16(11-20(19)32-6)18-13-27-31(5)14-18/h7-15H,1-6H3,(H,25,28)(H,26,29,30)/t15-/s2
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280n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM241223
PNG
(US9409907, 65)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H25N7O/c1-14(2)10-24-21-20-16(7-8-23-21)11-25-22(28-20)27-18-6-5-15(9-19(18)30-4)17-12-26-29(3)13-17/h5-9,11-14H,10H2,1-4H3,(H,23,24)(H,25,27,28)
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430n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM241216
PNG
(US9409907, 58)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC3CC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H23N7O/c1-29-13-17(12-26-29)15-5-6-18(19(9-15)30-2)27-22-25-11-16-7-8-23-21(20(16)28-22)24-10-14-3-4-14/h5-9,11-14H,3-4,10H2,1-2H3,(H,23,24)(H,25,27,28)
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540n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (human))
BDBM25028
PNG
(4-[2-(1H-indazol-4-yl)-6-[(4-methanesulfonylpipera...)
Show SMILES CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ncc23)CC1
Show InChI InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)
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Article
PubMed
580 -35.6n/an/an/an/an/a7.525



Piramed Pharma



Assay Description
Mammalian target of rapamycin (mTOR) was assayed by monitoring phosphorylation of GFP-4EBP using a homogeneous time-resolved fluorescence resonance e...


J Med Chem 51: 5522-32 (2008)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM241195
PNG
(US9409907, 37)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N3CCCC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H23N7O/c1-28-14-17(13-25-28)15-5-6-18(19(11-15)30-2)26-22-24-12-16-7-8-23-21(20(16)27-22)29-9-3-4-10-29/h5-8,11-14H,3-4,9-10H2,1-2H3,(H,24,26,27)
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1.42E+3n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


Citation and Details
More data for this
Ligand-Target Pair
CDK8/Cyclin C


(Homo sapiens)
BDBM50189412
PNG
(CHEMBL3827983)
Show SMILES CNC(=O)c1ccc2cncc(-c3ccc(cc3)-c3cnn(C)c3)c2n1
Show InChI InChI=1S/C20H17N5O/c1-21-20(26)18-8-7-15-9-22-11-17(19(15)24-18)14-5-3-13(4-6-14)16-10-23-25(2)12-16/h3-12H,1-2H3,(H,21,26)
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n/an/a 0.200n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24...


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM25041
PNG
(N'-[(1E)-{6-cyanoimidazo[1,2-a]pyridin-3-yl}methyl...)
Show SMILES CN(\N=C\c1cnc2ccc(cn12)C#N)S(=O)(=O)c1cc(ccc1C)[N+]([O-])=O
Show InChI InChI=1S/C17H14N6O4S/c1-12-3-5-14(23(24)25)7-16(12)28(26,27)21(2)20-10-15-9-19-17-6-4-13(8-18)11-22(15)17/h3-7,9-11H,1-2H3/b20-10+
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n/an/a 0.260n/an/an/an/a7.422



Astellas Pharma Inc.



Assay Description
The test compounds and enzyme were mixed in buffer, and the substrate and [gamma-33P] ATP/ATP were added to the mixture to initiate the reaction. Aft...


Bioorg Med Chem 15: 5837-44 (2007)

More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM25036
PNG
(CHEMBL393525 | N'-[(1E)-{6-bromoimidazo[1,2-a]pyri...)
Show SMILES CN(\N=C\c1cnc2ccc(Br)cn12)S(=O)(=O)c1cc(ccc1C)[N+]([O-])=O
Show InChI InChI=1S/C16H14BrN5O4S/c1-11-3-5-13(22(23)24)7-15(11)27(25,26)20(2)19-9-14-8-18-16-6-4-12(17)10-21(14)16/h3-10H,1-2H3/b19-9+
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n/an/a 0.300n/an/an/an/a7.422



Astellas Pharma Inc.



Assay Description
The test compounds and enzyme were mixed in buffer, and the substrate and [gamma-33P] ATP/ATP were added to the mixture to initiate the reaction. Aft...


Bioorg Med Chem 15: 5837-44 (2007)

More data for this
Ligand-Target Pair
CDK8/Cyclin C


(Homo sapiens)
BDBM50189417
PNG
(CHEMBL3828116)
Show SMILES Cn1cc(cn1)-c1ccc(cc1)-c1cncc2ccc(nc12)C(N)=O
Show InChI InChI=1S/C19H15N5O/c1-24-11-15(9-22-24)12-2-4-13(5-3-12)16-10-21-8-14-6-7-17(19(20)25)23-18(14)16/h2-11H,1H3,(H2,20,25)
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n/an/a 0.5n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24...


Citation and Details
More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50307954
PNG
(4-((4-Chlorobenzyloxy)methyl)-1-(7H-pyrrolo[2,3-d]...)
Show SMILES NC1(COCc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C19H22ClN5O/c20-15-3-1-14(2-4-15)11-26-12-19(21)6-9-25(10-7-19)18-16-5-8-22-17(16)23-13-24-18/h1-5,8,13H,6-7,9-12,21H2,(H,22,23,24)
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n/an/a 0.590n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKB in human U87MG cells assessed as GSK3beta phosphorylation by ELISA


J Med Chem 53: 2239-49 (2010)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 8/19


(Homo sapiens)
BDBM50191472
PNG
(CHEMBL3956719)
Show SMILES Cc1n[nH]c2ccc(cc12)C(=O)N1CCC[C@H]1c1ccc(Cl)cc1
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n/an/a 0.600n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of CDK8 in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene ...


Citation and Details
More data for this
Ligand-Target Pair
CDK8/Cyclin C


(Homo sapiens)
BDBM50189435
PNG
(CHEMBL3828003)
Show SMILES CNC(=O)c1ccc2cncc(-c3ccc(cc3)-c3cnn(C)c3)c2c1
Show InChI InChI=1S/C21H18N4O/c1-22-21(26)16-7-8-17-10-23-12-20(19(17)9-16)15-5-3-14(4-6-15)18-11-24-25(2)13-18/h3-13H,1-2H3,(H,22,26)
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n/an/a 0.600n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24...


Citation and Details
More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50237622
PNG
(4-(4-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4...)
Show SMILES NC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
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n/an/a 0.660n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKB in human U87MG cells assessed as GSK3beta phosphorylation by ELISA


J Med Chem 53: 2239-49 (2010)

More data for this
Ligand-Target Pair
Cyclin-C


(Homo sapiens)
BDBM50189434
PNG
(CHEMBL3828221)
Show SMILES Cn1cc(cn1)-c1ccc(cc1)-c1cncc2ccc(nc12)-c1nccn1C
Show InChI InChI=1S/C22H18N6/c1-27-10-9-24-22(27)20-8-7-17-11-23-13-19(21(17)26-20)16-5-3-15(4-6-16)18-12-25-28(2)14-18/h3-14H,1-2H3
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n/an/a 0.710n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647...


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM25037
PNG
(N'-[(1E)-{6-chloroimidazo[1,2-a]pyridin-3-yl}methy...)
Show SMILES CN(\N=C\c1cnc2ccc(Cl)cn12)S(=O)(=O)c1cc(ccc1C)[N+]([O-])=O
Show InChI InChI=1S/C16H14ClN5O4S/c1-11-3-5-13(22(23)24)7-15(11)27(25,26)20(2)19-9-14-8-18-16-6-4-12(17)10-21(14)16/h3-10H,1-2H3/b19-9+
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n/an/a 0.770n/an/an/an/a7.422



Astellas Pharma Inc.



Assay Description
The test compounds and enzyme were mixed in buffer, and the substrate and [gamma-33P] ATP/ATP were added to the mixture to initiate the reaction. Aft...


Bioorg Med Chem 15: 5837-44 (2007)

More data for this
Ligand-Target Pair
Cyclin-C


(Homo sapiens)
BDBM50189415
PNG
(CHEMBL3828637)
Show SMILES CNC(=O)c1ccc2cncc(-c3ccc4N(C)S(=O)(=O)Cc4c3)c2n1
Show InChI InChI=1S/C18H16N4O3S/c1-19-18(23)15-5-3-12-8-20-9-14(17(12)21-15)11-4-6-16-13(7-11)10-26(24,25)22(16)2/h3-9H,10H2,1-2H3,(H,19,23)
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n/an/a 0.900n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50401627
PNG
(CHEMBL2203844)
Show SMILES COc1cc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)ncc1-c1cnn(C)c1
Show InChI InChI=1S/C19H20N8O2/c1-27-11-12(7-24-27)14-9-23-17(5-16(14)28-2)25-18-10-22-15(6-20)19(26-18)29-13-3-4-21-8-13/h5,7,9-11,13,21H,3-4,8H2,1-2H3,(H,23,25,26)/t13-/m1/s1
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n/an/a<1n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate after 1 hr by microfluidic assay in presence of ATP


J Med Chem 55: 10229-40 (2012)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50401629
PNG
(CHEMBL2203839)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)ncc1-c1cnn(C)c1
Show InChI InChI=1S/C19H21N9O/c1-21-15-5-17(24-9-14(15)12-7-25-28(2)11-12)26-18-10-23-16(6-20)19(27-18)29-13-3-4-22-8-13/h5,7,9-11,13,22H,3-4,8H2,1-2H3,(H2,21,24,26,27)/t13-/m1/s1
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n/an/a<1n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate after 1 hr by microfluidic assay in presence of ATP


J Med Chem 55: 10229-40 (2012)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50401628
PNG
(CHEMBL2203840)
Show SMILES CNc1cc(Nc2cnc(C#N)c(O[C@H]3CCNC3)n2)ncc1-c1cnn(C)c1
Show InChI InChI=1S/C19H21N9O/c1-21-15-5-17(24-9-14(15)12-7-25-28(2)11-12)26-18-10-23-16(6-20)19(27-18)29-13-3-4-22-8-13/h5,7,9-11,13,22H,3-4,8H2,1-2H3,(H2,21,24,26,27)/t13-/m0/s1
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n/an/a<1n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate after 1 hr by microfluidic assay in presence of ATP


J Med Chem 55: 10229-40 (2012)

More data for this
Ligand-Target Pair
Cyclin-C


(Homo sapiens)
BDBM50189428
PNG
(CHEMBL3828458)
Show SMILES Cn1cc(cn1)-c1ccc(cc1)-c1cncc2ccc(nc12)N1CCNC1=O
Show InChI InChI=1S/C21H18N6O/c1-26-13-17(11-24-26)14-2-4-15(5-3-14)18-12-22-10-16-6-7-19(25-20(16)18)27-9-8-23-21(27)28/h2-7,10-13H,8-9H2,1H3,(H,23,28)
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n/an/a 1n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647...


Citation and Details
More data for this
Ligand-Target Pair
CDK8/Cyclin C


(Homo sapiens)
BDBM50189436
PNG
(CHEMBL3827327)
Show SMILES Cn1cc(cn1)-c1ccc(cc1)-c1cncc2ccc(cc12)C(=O)NC1CC1
Show InChI InChI=1S/C23H20N4O/c1-27-14-19(12-25-27)15-2-4-16(5-3-15)22-13-24-11-18-7-6-17(10-21(18)22)23(28)26-20-8-9-20/h2-7,10-14,20H,8-9H2,1H3,(H,26,28)
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n/an/a 1.10n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24...


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-C


(Homo sapiens)
BDBM50189447
PNG
(CHEMBL3828553)
Show SMILES COC1CN(C1)C(=O)c1ccc2c(N)ncc(-c3ccc(cc3)-c3cnn(C)c3)c2n1
Show InChI InChI=1S/C23H22N6O2/c1-28-11-16(9-26-28)14-3-5-15(6-4-14)19-10-25-22(24)18-7-8-20(27-21(18)19)23(30)29-12-17(13-29)31-2/h3-11,17H,12-13H2,1-2H3,(H2,24,25)
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n/an/a 1.10n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647...


Citation and Details
More data for this
Ligand-Target Pair
CDK8/Cyclin C


(Homo sapiens)
BDBM50191414
PNG
(CHEMBL3947140)
Show SMILES Cc1n[nH]c2ccc(nc12)C(=O)N1CCC[C@H]1c1ccc(Cl)cc1
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n/an/a 1.30n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of Alexa647 tracer binding to full length recombinant human His-tagged CDK8/cyclin C expressed in Baculovirus expression system preincubat...


Citation and Details
More data for this
Ligand-Target Pair
CDK8/Cyclin C


(Homo sapiens)
BDBM50191472
PNG
(CHEMBL3956719)
Show SMILES Cc1n[nH]c2ccc(cc12)C(=O)N1CCC[C@H]1c1ccc(Cl)cc1
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n/an/a 1.40n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of Alexa647 tracer binding to full length recombinant human His-tagged CDK8/cyclin C expressed in Baculovirus expression system preincubat...


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-C


(Homo sapiens)
BDBM50189417
PNG
(CHEMBL3828116)
Show SMILES Cn1cc(cn1)-c1ccc(cc1)-c1cncc2ccc(nc12)C(N)=O
Show InChI InChI=1S/C19H15N5O/c1-24-11-15(9-22-24)12-2-4-13(5-3-12)16-10-21-8-14-6-7-17(19(20)25)23-18(14)16/h2-11H,1H3,(H2,20,25)
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n/an/a 1.5n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647...


Citation and Details
More data for this
Ligand-Target Pair
CDK8/Cyclin C


(Homo sapiens)
BDBM50163767
PNG
(CHEMBL3798944)
Show SMILES CC(C)(O)Cn1cc(cn1)-c1ccc(cc1)-c1cncc(Cl)c1N1CCC2(CCNC2=O)CC1
Show InChI InChI=1S/C26H30ClN5O2/c1-25(2,34)17-32-16-20(13-30-32)18-3-5-19(6-4-18)21-14-28-15-22(27)23(21)31-11-8-26(9-12-31)7-10-29-24(26)33/h3-6,13-16,34H,7-12,17H2,1-2H3,(H,29,33)
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n/an/a 1.60n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay


Citation and Details
More data for this
Ligand-Target Pair
CDK8/Cyclin C


(Homo sapiens)
BDBM50191373
PNG
(CHEMBL3966985)
Show SMILES Cc1n[nH]c2ccc(cc12)C(=O)N1CC[C@H]1c1ccc(Cl)cc1
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n/an/a 1.70n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of Alexa647 tracer binding to full length recombinant human His-tagged CDK8/cyclin C expressed in Baculovirus expression system preincubat...


Citation and Details
More data for this
Ligand-Target Pair
CDK8/Cyclin C


(Homo sapiens)
BDBM50163774
PNG
(CHEMBL3797855)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1cncc(Cl)c1N1CCC2(CCNC2=O)CC1
Show InChI InChI=1S/C20H21ClN6O/c21-15-11-23-10-14(12-1-2-13-16(9-12)25-26-18(13)22)17(15)27-7-4-20(5-8-27)3-6-24-19(20)28/h1-2,9-11H,3-8H2,(H,24,28)(H3,22,25,26)
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n/an/a 1.70n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay


Citation and Details
More data for this
Ligand-Target Pair
CDK8/Cyclin C


(Homo sapiens)
BDBM50189415
PNG
(CHEMBL3828637)
Show SMILES CNC(=O)c1ccc2cncc(-c3ccc4N(C)S(=O)(=O)Cc4c3)c2n1
Show InChI InChI=1S/C18H16N4O3S/c1-19-18(23)15-5-3-12-8-20-9-14(17(12)21-15)11-4-6-16-13(7-11)10-26(24,25)22(16)2/h3-9H,10H2,1-2H3,(H,19,23)
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n/an/a 1.70n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-C


(Homo sapiens)
BDBM50189426
PNG
(CHEMBL3827944)
Show SMILES CC(=O)Nc1ccc2cncc(-c3ccc(cc3)-c3cnn(C)c3)c2n1
Show InChI InChI=1S/C20H17N5O/c1-13(26)23-19-8-7-16-9-21-11-18(20(16)24-19)15-5-3-14(4-6-15)17-10-22-25(2)12-17/h3-12H,1-2H3,(H,23,24,26)
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n/an/a 1.80n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Competitive binding affinity to full length His-tagged human recombinant CDK8/cyclin C expressed in baculovirus after 20 mins in presence of Alexa647...


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM25052
PNG
(3-{6-bromoimidazo[1,2-a]pyridin-3-yl}-1-[(2-methyl...)
Show SMILES Cc1ccc(cc1S(=O)(=O)n1ccc(n1)-c1cnc2ccc(Br)cn12)[N+]([O-])=O
Show InChI InChI=1S/C17H12BrN5O4S/c1-11-2-4-13(23(24)25)8-16(11)28(26,27)22-7-6-14(20-22)15-9-19-17-5-3-12(18)10-21(15)17/h2-10H,1H3
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n/an/a 1.80n/an/an/an/a7.422



Astellas Pharma Inc.



Assay Description
The test compounds and enzyme were mixed in buffer, and the substrate and [gamma-33P] ATP/ATP were added to the mixture to initiate the reaction. Aft...


Bioorg Med Chem 15: 403-12 (2007)

More data for this
Ligand-Target Pair
CDK8/Cyclin C


(Homo sapiens)
BDBM50163857
PNG
(CHEMBL3798853)
Show SMILES CN1c2ccc(cc2CS1(=O)=O)-c1cnc(N)c(Cl)c1N1CCC2(CNC(=O)O2)CC1
Show InChI InChI=1S/C20H22ClN5O4S/c1-25-15-3-2-12(8-13(15)10-31(25,28)29)14-9-23-18(22)16(21)17(14)26-6-4-20(5-7-26)11-24-19(27)30-20/h2-3,8-9H,4-7,10-11H2,1H3,(H2,22,23)(H,24,27)
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n/an/a 1.90n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay


Citation and Details
More data for this
Ligand-Target Pair
AKT/p21CIP1


(Homo sapiens (human))
BDBM50307955
PNG
(4-(2,4-Dichlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimid...)
Show SMILES NC1(Cc2ccc(Cl)cc2Cl)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H19Cl2N5/c19-13-2-1-12(15(20)9-13)10-18(21)4-7-25(8-5-18)17-14-3-6-22-16(14)23-11-24-17/h1-3,6,9,11H,4-5,7-8,10,21H2,(H,22,23,24)
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n/an/a 1.90n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKB in human PC3M cells assessed as GSK3beta phosphorylation by ELISA


J Med Chem 53: 2239-49 (2010)

More data for this
Ligand-Target Pair
Cyclin-C


(Homo sapiens)
BDBM50154956
PNG
(CHEMBL3775317)
Show SMILES Cn1cc(cn1)-c1ccc(Cc2n[nH]c3ccc(cc23)C(=O)N2CC[C@@H](O)C2)cc1
Show InChI InChI=1/C23H23N5O2/c1-27-13-18(12-24-27)16-4-2-15(3-5-16)10-22-20-11-17(6-7-21(20)25-26-22)23(30)28-9-8-19(29)14-28/h2-7,11-13,19,29H,8-10,14H2,1H3,(H,25,26)/t19-/s2
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n/an/a 2n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay


Citation and Details
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Ligand-Target Pair
Cyclin-C


(Homo sapiens)
BDBM50154942
PNG
(CHEMBL3775076)
Show SMILES Cn1ncc2cc(Cc3n[nH]c4ccc(cc34)C(=O)N3CCC(F)(F)C3)ccc12
Show InChI InChI=1S/C21H19F2N5O/c1-27-19-5-2-13(8-15(19)11-24-27)9-18-16-10-14(3-4-17(16)25-26-18)20(29)28-7-6-21(22,23)12-28/h2-5,8,10-11H,6-7,9,12H2,1H3,(H,25,26)
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Merck KGaA

Curated by ChEMBL


Assay Description
Displacement of dye-labeled ATP competitive probe from recombinant human CDK8/Cyclin C incubated for 20 mins by Alexa647 probe-based FRET assay


Citation and Details
More data for this
Ligand-Target Pair
CDK8/Cyclin C


(Homo sapiens)
BDBM50189420
PNG
(CHEMBL3827799)
Show SMILES Cn1cc(cn1)-c1ccc(cc1)-c1cncc2ccc(nc12)C(=O)N1CCC1
Show InChI InChI=1S/C22H19N5O/c1-26-14-18(12-24-26)15-3-5-16(6-4-15)19-13-23-11-17-7-8-20(25-21(17)19)22(28)27-9-2-10-27/h3-8,11-14H,2,9-10H2,1H3
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The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24...


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Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50318595
PNG
(6-Bromo-7-[4-(5-methyl-isoxazol-3-ylmethyl)-pipera...)
Show SMILES Cc1cc(CN2CCN(CC2)c2c(Br)cnc3nc([nH]c23)-c2ccc(CN3CCOCC3)cc2)no1
Show InChI InChI=1S/C26H30BrN7O2/c1-18-14-21(31-36-18)17-32-6-8-34(9-7-32)24-22(27)15-28-26-23(24)29-25(30-26)20-4-2-19(3-5-20)16-33-10-12-35-13-11-33/h2-5,14-15H,6-13,16-17H2,1H3,(H,28,29,30)
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n/an/a 2n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Aurora A expressed in baculovirus system


J Med Chem 53: 5213-28 (2010)

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Ligand-Target Pair
3D
3D Structure (docked)
Aurora kinase B/Inner centromere protein


(Homo sapiens (Human))
BDBM50443493
PNG
(CHEMBL3087777)
Show SMILES CC(=O)N[C@@H]1CCN(C1)c1c(Cl)cnc2nc([nH]c12)-c1cn(C)nc1C
Show InChI InChI=1S/C17H20ClN7O/c1-9-12(8-24(3)23-9)16-21-14-15(13(18)6-19-17(14)22-16)25-5-4-11(7-25)20-10(2)26/h6,8,11H,4-5,7H2,1-3H3,(H,20,26)(H,19,21,22)/t11-/m1/s1
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The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of full-length aurora-B (unknown origin) using 5FAMLRRASLG-CONH2 as substrate after 60 mins


J Med Chem 56: 9122-35 (2013)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 8/19


(Homo sapiens)
BDBM50191373
PNG
(CHEMBL3966985)
Show SMILES Cc1n[nH]c2ccc(cc12)C(=O)N1CC[C@H]1c1ccc(Cl)cc1
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Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of CDK8 in human 7dF3 cells preincubated for 2 hrs followed by beta-oestradiol addition measured after 24 hrs by luciferase reporter gene ...


Citation and Details
More data for this
Ligand-Target Pair
CDK8/Cyclin C


(Homo sapiens)
BDBM50163854
PNG
(CHEMBL3799581)
Show SMILES Nc1n[nH]c2cc(ccc12)-c1cnc(N)c(Cl)c1N1CCC2(CCNC2=O)CC1
Show InChI InChI=1S/C20H22ClN7O/c21-15-16(28-7-4-20(5-8-28)3-6-24-19(20)29)13(10-25-18(15)23)11-1-2-12-14(9-11)26-27-17(12)22/h1-2,9-10H,3-8H2,(H2,23,25)(H,24,29)(H3,22,26,27)
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n/an/a 2.10n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay


Citation and Details
More data for this
Ligand-Target Pair
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