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Compile Data Set for Download or QSAR

Found 3523 hits Enz. Inhib. hit(s) with Target = 'Cyclin-dependent kinase 1'   
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
Cyclin-dependent kinase


(Homo sapiens (human))		BDBM50164702
PNG
(4-[4-(3H-Benzoimidazol-5-ylamino)-5-trifluoromethy...)
Show SMILES NS(=O)(=O)c1ccc(Nc2ncc(c(Nc3ccc4nc[nH]c4c3)n2)C(F)(F)F)cc1
Show InChI InChI=1S/C18H14F3N7O2S/c19-18(20,21)13-8-23-17(27-10-1-4-12(5-2-10)31(22,29)30)28-16(13)26-11-3-6-14-15(7-11)25-9-24-14/h1-9H,(H,24,25)(H2,22,29,30)(H2,23,26,27,28)
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n/an/a 0.100n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against Cyclin dependent kinase 1

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


(Homo sapiens (human))		BDBM84533
PNG
(Alsterpaullone derivative, 7)
Show SMILES O=C1Cc2c([nH]c3ccc(cc23)N(=O)=O)-c2cc(CCC#N)ccc2N1
Show InChI InChI=1S/C19H14N4O3/c20-7-1-2-11-3-5-17-15(8-11)19-14(10-18(24)21-17)13-9-12(23(25)26)4-6-16(13)22-19/h3-6,8-9,22H,1-2,10H2,(H,21,24)
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n/an/a 0.230n/an/an/an/a7.530



Technische Universität Braunschweig



Assay Description
Kinase activity assay using GSK-3beta, CDK1/cyclin B and CDK5/p25.

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


(Homo sapiens (human))		BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 0.490n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human CDK1 by kinase inhibition assay

Eur J Med Chem 103: 29-43 (2015)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))		BDBM6878
PNG
(1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3n ...)
Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=S)Nc1c(F)cccc1F
Show InChI InChI=1S/C15H13F2N7O2S2/c16-10-2-1-3-11(17)12(10)21-15(27)24-13(18)22-14(23-24)20-8-4-6-9(7-5-8)28(19,25)26/h1-7H,(H,21,27)(H2,19,25,26)(H3,18,20,22,23)
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n/an/a 0.600n/an/an/an/a8.030



Johnson & Johnson Pharmaceutical



Assay Description
The enzyme was assayed with a biotinylated peptide substrate and test compounds in the presence of 10 uM ATP/[gamma-33P]ATP in a streptavidin coated ...

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


(Homo sapiens (human))		BDBM50214095
PNG
(CHEMBL248713 | CHEMBL511394 | N-((5-(3-(5-fluoro-1...)
Show SMILES CCNCc1cncc(c1)-c1cnc2n[nH]c(-c3nc4ccc(F)cc4[nH]3)c2c1
Show InChI InChI=1S/C21H18FN7/c1-2-23-8-12-5-13(10-24-9-12)14-6-16-19(28-29-20(16)25-11-14)21-26-17-4-3-15(22)7-18(17)27-21/h3-7,9-11,23H,2,8H2,1H3,(H,26,27)(H,25,28,29)
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n/an/a 0.700n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of CDK1

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


(Homo sapiens (human))		BDBM50214095
PNG
(CHEMBL248713 | CHEMBL511394 | N-((5-(3-(5-fluoro-1...)
Show SMILES CCNCc1cncc(c1)-c1cnc2n[nH]c(-c3nc4ccc(F)cc4[nH]3)c2c1
Show InChI InChI=1S/C21H18FN7/c1-2-23-8-12-5-13(10-24-9-12)14-6-16-19(28-29-20(16)25-11-14)21-26-17-4-3-15(22)7-18(17)27-21/h3-7,9-11,23H,2,8H2,1H3,(H,26,27)(H,25,28,29)
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n/an/a 0.700n/an/an/an/an/an/a



Piramal Life Sciences Limited

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB (unknown origin)

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


(Homo sapiens (human))		BDBM50297122
PNG
((R)-10-Methyl-9,10,11,12-tetrahydro-7-thia-4,9,12-...)
Show SMILES C[C@@H]1CNc2c(sc3ccc4ncccc4c23)C(=O)N1
Show InChI InChI=1S/C15H13N3OS/c1-8-7-17-13-12-9-3-2-6-16-10(9)4-5-11(12)20-14(13)15(19)18-8/h2-6,8,17H,7H2,1H3,(H,18,19)/t8-/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CDK2

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


(Homo sapiens (human))		BDBM50214115
PNG
(CHEMBL429478 | N-((5-(3-(5-methoxy-1H-benzo[d]imid...)
Show SMILES CCNCc1cncc(c1)-c1cnc2n[nH]c(-c3nc4ccc(OC)cc4[nH]3)c2c1
Show InChI InChI=1S/C22H21N7O/c1-3-23-9-13-6-14(11-24-10-13)15-7-17-20(28-29-21(17)25-12-15)22-26-18-5-4-16(30-2)8-19(18)27-22/h4-8,10-12,23H,3,9H2,1-2H3,(H,26,27)(H,25,28,29)
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n/an/a 0.800n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of CDK1

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


(Homo sapiens (human))		BDBM50164693
PNG
(CHEMBL194721 | N*2*-(3H-Benzoimidazol-5-yl)-N*4*-(...)
Show SMILES FC(F)(F)c1cnc(Nc2ccc3nc[nH]c3c2)nc1Nc1ccccc1Cl
Show InChI InChI=1S/C18H12ClF3N6/c19-12-3-1-2-4-13(12)27-16-11(18(20,21)22)8-23-17(28-16)26-10-5-6-14-15(7-10)25-9-24-14/h1-9H,(H,24,25)(H2,23,26,27,28)
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n/an/a 0.900n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against Cyclin dependent kinase 1

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


(Homo sapiens (human))		BDBM50400801
PNG
(CHEMBL215803)
Show SMILES C[C@@H]1C[C@H]2CN1CCn1nc3c(cccc3c1O)-c1nc3c(O2)cccc3nc1O
Show InChI InChI=1S/C22H21N5O3/c1-12-10-13-11-26(12)8-9-27-22(29)15-5-2-4-14(18(15)25-27)19-21(28)23-16-6-3-7-17(30-13)20(16)24-19/h2-7,12-13,25H,8-11H2,1H3,(H,23,28)/t12-,13+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Universite£ de Sherbrooke

Curated by ChEMBL


Assay Description
Inhibition of CDK1

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


(Homo sapiens (human))		BDBM50164693
PNG
(CHEMBL194721 | N*2*-(3H-Benzoimidazol-5-yl)-N*4*-(...)
Show SMILES FC(F)(F)c1cnc(Nc2ccc3nc[nH]c3c2)nc1Nc1ccccc1Cl
Show InChI InChI=1S/C18H12ClF3N6/c19-12-3-1-2-4-13(12)27-16-11(18(20,21)22)8-23-17(28-16)26-10-5-6-14-15(7-10)25-9-24-14/h1-9H,(H,24,25)(H2,23,26,27,28)
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n/an/a 1n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK1

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


(Homo sapiens (human))		BDBM50297120
PNG
((R)-9-Methyl-8,9,10,11-tetrahydro-3-oxa-6-thia-8,1...)
Show SMILES C[C@@H]1CNc2c(sc3ccc4occc4c23)C(=O)N1
Show InChI InChI=1S/C14H12N2O2S/c1-7-6-15-12-11-8-4-5-18-9(8)2-3-10(11)19-13(12)14(17)16-7/h2-5,7,15H,6H2,1H3,(H,16,17)/t7-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CDK2

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


(Homo sapiens (human))		BDBM50192071
PNG
((13R,15S)-13-methyl-16-oxa-8,9,12,22,24-pentaazahe...)
Show SMILES C[C@@H]1C[C@H]2CN1CCn1[nH]c3c(cccc3c1=O)-c1nc3c(O2)cccc3[nH]c1=O
Show InChI InChI=1S/C22H21N5O3/c1-12-10-13-11-26(12)8-9-27-22(29)15-5-2-4-14(18(15)25-27)19-21(28)23-16-6-3-7-17(30-13)20(16)24-19/h2-7,12-13,25H,8-11H2,1H3,(H,23,28)/t12-,13+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Banyu Tsukuba Research Institute in collaboration with Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CDK1

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


(Homo sapiens (human))		BDBM50214108
PNG
(CHEMBL248712 | N-((5-(3-(5,6-difluoro-1H-benzo[d]i...)
Show SMILES CCNCc1cncc(c1)-c1cnc2n[nH]c(-c3nc4cc(F)c(F)cc4[nH]3)c2c1
Show InChI InChI=1S/C21H17F2N7/c1-2-24-7-11-3-12(9-25-8-11)13-4-14-19(29-30-20(14)26-10-13)21-27-17-5-15(22)16(23)6-18(17)28-21/h3-6,8-10,24H,2,7H2,1H3,(H,27,28)(H,26,29,30)
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n/an/a 1.10n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of CDK1

Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))		BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of CDK1/Cyclin B

Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))		BDBM50358833
PNG
(CHEMBL1923087)
Show SMILES NC(=O)c1c(Br)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12
Show InChI InChI=1S/C12H14BrN5O5/c13-8-4(10(15)22)5-9(14)16-2-17-11(5)18(8)12-7(21)6(20)3(1-19)23-12/h2-3,6-7,12,19-21H,1H2,(H2,15,22)(H2,14,16,17)/t3-,6+,7-,12-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Jilin University

Curated by ChEMBL


Assay Description
Inhibition of CDK1/Cyclin B in human HeLa cell extracts using histone H1 as substrate preincubated for 30 mins before substrate addition measured aft...

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


(Homo sapiens (human))		BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB

Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))		BDBM50059889
PNG
((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...)
Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20?,26-,28+/m1/s1
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n/an/a 1.70n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CDK1/Cyclin A (unknown origin)-mediated phosphorylation of peptide substrate incubated for 15 mins prior to substrate addition measured...

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


(Homo sapiens (human))		BDBM50214100
PNG
(CHEMBL249303 | N-ethyl-N-((2-(5-(isoquinolin-4-yl)...)
Show SMILES CCN(CC)Cc1cccc2nc([nH]c12)-c1n[nH]c2ncc(cc12)-c1cncc2ccccc12
Show InChI InChI=1S/C27H25N7/c1-3-34(4-2)16-18-9-7-11-23-24(18)31-27(30-23)25-21-12-19(14-29-26(21)33-32-25)22-15-28-13-17-8-5-6-10-20(17)22/h5-15H,3-4,16H2,1-2H3,(H,30,31)(H,29,32,33)
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n/an/a 1.80n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of CDK1

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


(Homo sapiens (human))		BDBM2491
PNG
(US8507510, 1.26)
Show SMILES COc1cc(Nc2ncc(Br)c(N[C@H](C)[C@@H](C)O)n2)ccc1S(C)(=N)=O
Show InChI InChI=1S/C16H22BrN5O3S/c1-9(10(2)23)20-15-12(17)8-19-16(22-15)21-11-5-6-14(26(4,18)24)13(7-11)25-3/h5-10,18,23H,1-4H3,(H2,19,20,21,22)/t9-,10-,26?/m1/s1
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US Patent
n/an/a 2n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
Kinase assay using either CDK1, CDK2 or VEGFR-2.

US Patent US8507510 (2013)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase


(Homo sapiens (human))		BDBM2492
PNG
(US8507510, 1.25 | US8507510, 1.27)
Show SMILES COc1cc(Nc2ncc(Br)c(N[C@H](C)[C@H](C)O)n2)ccc1S(C)(=N)=O
Show InChI InChI=1S/C16H22BrN5O3S/c1-9(10(2)23)20-15-12(17)8-19-16(22-15)21-11-5-6-14(26(4,18)24)13(7-11)25-3/h5-10,18,23H,1-4H3,(H2,19,20,21,22)/t9-,10+,26?/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
Kinase assay using either CDK1, CDK2 or VEGFR-2.

US Patent US8507510 (2013)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase


(Homo sapiens (human))		BDBM2544
PNG
(US8507510, 1.23 | US8507510, 1.41)
Show SMILES COc1cc(Nc2ncc(Br)c(N[C@H](C)C(C)(C)O)n2)ccc1S(C)(=N)=O
Show InChI InChI=1S/C17H24BrN5O3S/c1-10(17(2,3)24)21-15-12(18)9-20-16(23-15)22-11-6-7-14(27(5,19)25)13(8-11)26-4/h6-10,19,24H,1-5H3,(H2,20,21,22,23)/t10-,27?/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
Kinase assay using either CDK1, CDK2 or VEGFR-2.

US Patent US8507510 (2013)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase


(Homo sapiens (human))		BDBM50164726
PNG
((3H-Benzoimidazol-5-yl)-(4-isobutoxy-5-trifluorome...)
Show SMILES CC(C)COc1nc(Nc2ccc3nc[nH]c3c2)ncc1C(F)(F)F
Show InChI InChI=1S/C16H16F3N5O/c1-9(2)7-25-14-11(16(17,18)19)6-20-15(24-14)23-10-3-4-12-13(5-10)22-8-21-12/h3-6,8-9H,7H2,1-2H3,(H,21,22)(H,20,23,24)
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n/an/a 2n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against Cyclin dependent kinase 1

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


(Homo sapiens (human))		BDBM50246408
PNG
((4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5...)
Show SMILES CN[C@H]1CCN(C1)C(=O)c1ccc(Nc2ncc(F)c(n2)-c2cnc(C)n2C(C)C)cc1
Show InChI InChI=1S/C23H28FN7O/c1-14(2)31-15(3)26-12-20(31)21-19(24)11-27-23(29-21)28-17-7-5-16(6-8-17)22(32)30-10-9-18(13-30)25-4/h5-8,11-12,14,18,25H,9-10,13H2,1-4H3,(H,27,28,29)/t18-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CDK1 (unknown origin)

Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))		BDBM6872
PNG
(1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3h ...)
Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1sccc1F
Show InChI InChI=1S/C13H11FN6O3S2/c14-9-5-6-24-10(9)11(21)20-12(15)18-13(19-20)17-7-1-3-8(4-2-7)25(16,22)23/h1-6H,(H2,16,22,23)(H3,15,17,18,19)
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n/an/a 2.10n/an/an/an/a8.030



Johnson & Johnson Pharmaceutical



Assay Description
The enzyme was assayed with a biotinylated peptide substrate and test compounds in the presence of 10 uM ATP/[gamma-33P]ATP in a streptavidin coated ...

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


(Homo sapiens (human))		BDBM50214107
PNG
((5-(3-(4-(methoxymethyl)-1H-benzo[d]imidazol-2-yl)...)
Show SMILES CNCc1cncc(c1)-c1cnc2n[nH]c(-c3nc4cccc(COC)c4[nH]3)c2c1
Show InChI InChI=1S/C22H21N7O/c1-23-8-13-6-15(10-24-9-13)16-7-17-20(28-29-21(17)25-11-16)22-26-18-5-3-4-14(12-30-2)19(18)27-22/h3-7,9-11,23H,8,12H2,1-2H3,(H,26,27)(H,25,28,29)
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n/an/a 2.5n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of CDK1

Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))		BDBM7720
PNG
((3Z)-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazin-1-ylid...)
Show SMILES NC(=O)c1ccc2NC(=O)C(=NNc3ccc(cc3)S(N)(=O)=O)c2c1
Show InChI InChI=1S/C15H13N5O4S/c16-14(21)8-1-6-12-11(7-8)13(15(22)18-12)20-19-9-2-4-10(5-3-9)25(17,23)24/h1-7,19H,(H2,16,21)(H2,17,23,24)(H,18,20,22)
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n/an/a 2.80n/an/an/an/a7.522



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...

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


(Homo sapiens (human))		BDBM7720
PNG
((3Z)-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazin-1-ylid...)
Show SMILES NC(=O)c1ccc2NC(=O)C(=NNc3ccc(cc3)S(N)(=O)=O)c2c1
Show InChI InChI=1S/C15H13N5O4S/c16-14(21)8-1-6-12-11(7-8)13(15(22)18-12)20-19-9-2-4-10(5-3-9)25(17,23)24/h1-7,19H,(H2,16,21)(H2,17,23,24)(H,18,20,22)
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n/an/a 2.80n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of CDK1

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


(Homo sapiens (human))		BDBM129353
PNG
(US8802686, 11)
Show SMILES C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(cc2)S(=O)(=O)CCO)ncc1C(F)(F)F
Show InChI InChI=1S/C17H20F3N3O5S/c1-10(25)11(2)28-15-14(17(18,19)20)9-21-16(23-15)22-12-3-5-13(6-4-12)29(26,27)8-7-24/h3-6,9-11,24-25H,7-8H2,1-2H3,(H,21,22,23)/t10-,11-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
CDK1/CycB (200 ng/measuring point) was incubated for 10 min at 22 C. in the presence of different concentrations of test substances (0 and within the...

US Patent US8802686 (2014)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase


(Homo sapiens (human))		BDBM2492
PNG
(US8507510, 1.25 | US8507510, 1.27)
Show SMILES COc1cc(Nc2ncc(Br)c(N[C@H](C)[C@H](C)O)n2)ccc1S(C)(=N)=O
Show InChI InChI=1S/C16H22BrN5O3S/c1-9(10(2)23)20-15-12(17)8-19-16(22-15)21-11-5-6-14(26(4,18)24)13(7-11)25-3/h5-10,18,23H,1-4H3,(H2,19,20,21,22)/t9-,10+,26?/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
Kinase assay using either CDK1, CDK2 or VEGFR-2.

US Patent US8507510 (2013)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase


(Homo sapiens (human))		BDBM50164724
PNG
(CHEMBL193922 | N*2*-(3H-Benzoimidazol-5-yl)-N*4*-(...)
Show SMILES FC(F)(F)c1cnc(Nc2ccc3nc[nH]c3c2)nc1Nc1cccc(Cl)c1
Show InChI InChI=1S/C18H12ClF3N6/c19-10-2-1-3-11(6-10)26-16-13(18(20,21)22)8-23-17(28-16)27-12-4-5-14-15(7-12)25-9-24-14/h1-9H,(H,24,25)(H2,23,26,27,28)
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n/an/a 3n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against Cyclin dependent kinase 1

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


(Homo sapiens (human))		BDBM2457
PNG
(US8507510, 1.18)
Show SMILES C[C@@H](O)[C@@H](C)Nc1nc(Nc2ccc(cc2)S(=N)(=O)CCO)ncc1Br
Show InChI InChI=1S/C16H22BrN5O3S/c1-10(11(2)24)20-15-14(17)9-19-16(22-15)21-12-3-5-13(6-4-12)26(18,25)8-7-23/h3-6,9-11,18,23-24H,7-8H2,1-2H3,(H2,19,20,21,22)/t10-,11-,26?/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
Kinase assay using either CDK1, CDK2 or VEGFR-2.

US Patent US8507510 (2013)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase


(Homo sapiens (human))		BDBM50214099
PNG
(CHEMBL400569 | N-((5-(3-(5-(4-methylpiperazin-1-yl...)
Show SMILES CCNCc1cncc(c1)-c1cnc2[nH]nc(-c3nc4ccc(cc4[nH]3)N3CCN(C)CC3)c2c1
Show InChI InChI=1S/C26H29N9/c1-3-27-13-17-10-18(15-28-14-17)19-11-21-24(32-33-25(21)29-16-19)26-30-22-5-4-20(12-23(22)31-26)35-8-6-34(2)7-9-35/h4-5,10-12,14-16,27H,3,6-9,13H2,1-2H3,(H,30,31)(H,29,32,33)
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n/an/a 3n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of CDK1

Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))		BDBM50352202
PNG
(CHEMBL1825101)
Show SMILES CS(=O)(=O)N(CCN)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
Show InChI InChI=1S/C20H28N8O2S/c1-31(29,30)27(11-10-21)18-9-8-16(14-22-18)25-20-23-12-15-13-24-28(19(15)26-20)17-6-4-2-3-5-7-17/h8-9,12-14,17H,2-7,10-11,21H2,1H3,(H,23,25,26)
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n/an/a 3n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK1/Cyclin B assessed as phosphorylation of Z-lyte Peptide at 0.017 to 30 nM by FRET assay

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


(Homo sapiens (human))		BDBM50384172
PNG
(CHEMBL2029900)
Show SMILES CN1CCN(CC1)C(=O)c1cc(Nc2ncc3cc(CN=O)n(C4CCCC4)c3n2)cn1C
Show InChI InChI=1S/C23H30N8O2/c1-28-7-9-30(10-8-28)22(32)20-12-17(15-29(20)2)26-23-24-13-16-11-19(14-25-33)31(21(16)27-23)18-5-3-4-6-18/h11-13,15,18H,3-10,14H2,1-2H3,(H,24,26,27)
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n/an/a 3n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK1

Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))		BDBM6871
PNG
(1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3g ...)
Show SMILES Cc1cc(C)c(s1)C(=O)n1nc(Nc2ccc(cc2)S(N)(=O)=O)nc1N
Show InChI InChI=1S/C15H16N6O3S2/c1-8-7-9(2)25-12(8)13(22)21-14(16)19-15(20-21)18-10-3-5-11(6-4-10)26(17,23)24/h3-7H,1-2H3,(H2,17,23,24)(H3,16,18,19,20)
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n/an/a 3.20n/an/an/an/a8.030



Johnson & Johnson Pharmaceutical



Assay Description
The enzyme was assayed with a biotinylated peptide substrate and test compounds in the presence of 10 uM ATP/[gamma-33P]ATP in a streptavidin coated ...

Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))		BDBM6868
PNG
(1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3d ...)
Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)ccc(F)c1F
Show InChI InChI=1S/C15H11F3N6O3S/c16-9-5-6-10(17)12(18)11(9)13(25)24-14(19)22-15(23-24)21-7-1-3-8(4-2-7)28(20,26)27/h1-6H,(H2,20,26,27)(H3,19,21,22,23)
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n/an/a 3.20n/an/an/an/a8.030



Johnson & Johnson Pharmaceutical



Assay Description
The enzyme was assayed with a biotinylated peptide substrate and test compounds in the presence of 10 uM ATP/[gamma-33P]ATP in a streptavidin coated ...

Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))		BDBM6880
PNG
(1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 4b ...)
Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)n(n1)C(=S)Nc1c(F)cccc1F
Show InChI InChI=1S/C15H13F2N7O2S2/c16-10-2-1-3-11(17)12(10)21-15(27)24-14(22-13(18)23-24)20-8-4-6-9(7-5-8)28(19,25)26/h1-7H,(H,21,27)(H2,19,25,26)(H3,18,20,22,23)
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n/an/a 3.20n/an/an/an/a8.030



Johnson & Johnson Pharmaceutical



Assay Description
The enzyme was assayed with a biotinylated peptide substrate and test compounds in the presence of 10 uM ATP/[gamma-33P]ATP in a streptavidin coated ...

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


(Homo sapiens (human))		BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 3.30n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of CDK1/Cyclin B

Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))		BDBM6877
PNG
(1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3m ...)
Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C15H13F2N7O3S/c16-10-2-1-3-11(17)12(10)21-15(25)24-13(18)22-14(23-24)20-8-4-6-9(7-5-8)28(19,26)27/h1-7H,(H,21,25)(H2,19,26,27)(H3,18,20,22,23)
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n/an/a 3.70n/an/an/an/a8.030



Johnson & Johnson Pharmaceutical



Assay Description
The enzyme was assayed with a biotinylated peptide substrate and test compounds in the presence of 10 uM ATP/[gamma-33P]ATP in a streptavidin coated ...

Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))		BDBM50110180
PNG
(CHEMBL3604462)
Show SMILES COc1ccc(Nc2nccc(n2)-c2ccc3nc(C)n(C(C)C)c3c2)cc1
Show InChI InChI=1S/C22H23N5O/c1-14(2)27-15(3)24-20-10-5-16(13-21(20)27)19-11-12-23-22(26-19)25-17-6-8-18(28-4)9-7-17/h5-14H,1-4H3,(H,23,25,26)
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n/an/a 4n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human CDK1/cyclin B1 (unknown origin)

Bioorg Med Chem Lett 25: 3420-35 (2015)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase


(Homo sapiens (human))		BDBM27216
PNG
((2R)-2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)...)
Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human cdc2/cyclin B assessed as [32P] incorporation in histone H1 from [gamma32P]ATP

Science 281: 533-538 (1998)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase


(Homo sapiens (human))		BDBM6145
PNG
(US8802686, 2 | US8802686, C2)
Show SMILES C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(cc2)S(C)(=O)=O)ncc1C(F)(F)F
Show InChI InChI=1S/C16H18F3N3O4S/c1-9(23)10(2)26-14-13(16(17,18)19)8-20-15(22-14)21-11-4-6-12(7-5-11)27(3,24)25/h4-10,23H,1-3H3,(H,20,21,22)/t9-,10-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
CDK1/CycB (200 ng/measuring point) was incubated for 10 min at 22 C. in the presence of different concentrations of test substances (0 and within the...

US Patent US8802686 (2014)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))		BDBM50352200
PNG
(CHEMBL1825100)
Show SMILES CS(=O)(=O)N(CCO)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
Show InChI InChI=1S/C20H27N7O3S/c1-31(29,30)26(10-11-28)18-9-8-16(14-21-18)24-20-22-12-15-13-23-27(19(15)25-20)17-6-4-2-3-5-7-17/h8-9,12-14,17,28H,2-7,10-11H2,1H3,(H,22,24,25)
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n/an/a 4n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK1/Cyclin B assessed as phosphorylation of Z-lyte Peptide at 0.017 to 30 nM by FRET assay

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


(Homo sapiens (human))		BDBM100907
PNG
(US8507510, 1.60)
Show SMILES C[C@H](O)[C@@H](C)Nc1nc(Nc2ccc(c(C)c2)S(C)(=N)=O)ncc1Br
Show InChI InChI=1S/C16H22BrN5O2S/c1-9-7-12(5-6-14(9)25(4,18)24)21-16-19-8-13(17)15(22-16)20-10(2)11(3)23/h5-8,10-11,18,23H,1-4H3,(H2,19,20,21,22)/t10-,11+,25?/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
Kinase assay using either CDK1, CDK2 or VEGFR-2.

US Patent US8507510 (2013)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase


(Homo sapiens (human))		BDBM2578
PNG
(US8507510, 1.57 | US8507510, 1.58)
Show SMILES C[C@@H](Nc1nc(Nc2ccc(c(C)c2)S(C)(=N)=O)ncc1Br)C(C)(C)O
Show InChI InChI=1S/C17H24BrN5O2S/c1-10-8-12(6-7-14(10)26(5,19)25)22-16-20-9-13(18)15(23-16)21-11(2)17(3,4)24/h6-9,11,19,24H,1-5H3,(H2,20,21,22,23)/t11-,26?/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Bayer Intellectual Property GmbH

US Patent


Assay Description
Kinase assay using either CDK1, CDK2 or VEGFR-2.

US Patent US8507510 (2013)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))		BDBM5723
PNG
(2-aminothiazole 7 | 5-{[(5-tert-butyl-1,3-oxazol-2...)
Show SMILES CC(C)(C)c1cnc(CSc2cnc(Nc3ccccn3)s2)o1
Show InChI InChI=1S/C16H18N4OS2/c1-16(2,3)11-8-18-13(21-11)10-22-14-9-19-15(23-14)20-12-6-4-5-7-17-12/h4-9H,10H2,1-3H3,(H,17,19,20)
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n/an/a 4n/an/an/an/a8.030



Bristol-Myers Squibb Company



Assay Description
 The enzyme was assayed with substrate in the presence of 25 uM ATP/[gamma-33P] ATP and test compound. Dose response curves were generated to determ...

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


(Homo sapiens (human))		BDBM50164725
PNG
(CHEMBL193367 | N*2*-(3H-Benzoimidazol-5-yl)-N*4*-(...)
Show SMILES FC(F)(F)c1cnc(Nc2ccc3nc[nH]c3c2)nc1Nc1ccc(Cl)cc1
Show InChI InChI=1S/C18H12ClF3N6/c19-10-1-3-11(4-2-10)26-16-13(18(20,21)22)8-23-17(28-16)27-12-5-6-14-15(7-12)25-9-24-14/h1-9H,(H,24,25)(H2,23,26,27,28)
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n/an/a 4n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against Cyclin dependent kinase 1

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


(Homo sapiens (human))		BDBM50164711
PNG
(CHEMBL195423 | N*2*-(3H-Benzoimidazol-5-yl)-5-brom...)
Show SMILES Fc1ccc(Nc2nc(Nc3ccc4nc[nH]c4c3)ncc2Br)cc1
Show InChI InChI=1S/C17H12BrFN6/c18-13-8-20-17(24-12-5-6-14-15(7-12)22-9-21-14)25-16(13)23-11-3-1-10(19)2-4-11/h1-9H,(H,21,22)(H2,20,23,24,25)
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n/an/a 4n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against Cyclin dependent kinase 1

Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))		BDBM27216
PNG
((2R)-2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)...)
Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1
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n/an/a 4n/an/an/an/a7.530



Universite de Lyon



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 15 uM ATP/ [gamma-33P]...

Citation and Details
More data for this
Ligand-Target Pair
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