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Compile Data Set for Download or QSAR

Found 1144 hits with Last Name = 'emanuel' and Initial = 's'   
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50162995
PNG
(3-[1-(1,2-Dihydro-pyridin-2-yl)-1H-indazol-3-yl]-4...)
Show SMILES O=C1NC(=O)C(=C1c1cn(-c2ccc3ccccc3c2)c2ccccc12)c1nn(CCCN2CCCC2)c2ccccc12 |c:5|
Show InChI InChI=1S/C36H31N5O2/c42-35-32(29-23-40(30-14-5-3-12-27(29)30)26-17-16-24-10-1-2-11-25(24)22-26)33(36(43)37-35)34-28-13-4-6-15-31(28)41(38-34)21-9-20-39-18-7-8-19-39/h1-6,10-17,22-23H,7-9,18-21H2,(H,37,42,43)
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11n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of Potassium channel HERG


J Med Chem 48: 1725-8 (2005)


Article DOI: 10.1021/jm049478u
BindingDB Entry DOI: 10.7270/Q2765DVX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50162996
PNG
(3-[1-(3-Dimethylamino-propyl)-1H-indazol-3-yl]-4-[...)
Show SMILES CN(C)CCCn1nc(C2=C(C(=O)NC2=O)c2cn(-c3ccc4ccccc4c3)c3ccccc23)c2ccccc12 |t:9|
Show InChI InChI=1S/C34H29N5O2/c1-37(2)18-9-19-39-29-15-8-6-13-26(29)32(36-39)31-30(33(40)35-34(31)41)27-21-38(28-14-7-5-12-25(27)28)24-17-16-22-10-3-4-11-23(22)20-24/h3-8,10-17,20-21H,9,18-19H2,1-2H3,(H,35,40,41)
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25n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of Potassium channel HERG


J Med Chem 48: 1725-8 (2005)


Article DOI: 10.1021/jm049478u
BindingDB Entry DOI: 10.7270/Q2765DVX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50162990
PNG
(3-[1-(3-Dimethylamino-propyl)-1H-indazol-3-yl]-4-(...)
Show SMILES CN(C)CCCn1nc(C2=C(C(=O)NC2=O)c2cn(-c3cnc4ccccc4c3)c3ccccc23)c2ccccc12 |t:9|
Show InChI InChI=1S/C33H28N6O2/c1-37(2)16-9-17-39-28-15-8-5-12-24(28)31(36-39)30-29(32(40)35-33(30)41)25-20-38(27-14-7-4-11-23(25)27)22-18-21-10-3-6-13-26(21)34-19-22/h3-8,10-15,18-20H,9,16-17H2,1-2H3,(H,35,40,41)
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34n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of Potassium channel HERG


J Med Chem 48: 1725-8 (2005)


Article DOI: 10.1021/jm049478u
BindingDB Entry DOI: 10.7270/Q2765DVX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50163000
PNG
(3-(1-Piperazin-1-yl-1H-indazol-3-yl)-4-[1-(1,4,4a,...)
Show SMILES CN1CCN(CCCn2nc(C3=C(C(=O)NC3=O)c3cn(-c4ccc5ccccc5c4)c4ccccc34)c3ccccc23)CC1 |t:11|
Show InChI InChI=1S/C37H34N6O2/c1-40-19-21-41(22-20-40)17-8-18-43-32-14-7-5-12-29(32)35(39-43)34-33(36(44)38-37(34)45)30-24-42(31-13-6-4-11-28(30)31)27-16-15-25-9-2-3-10-26(25)23-27/h2-7,9-16,23-24H,8,17-22H2,1H3,(H,38,44,45)
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290n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of Potassium channel HERG


J Med Chem 48: 1725-8 (2005)


Article DOI: 10.1021/jm049478u
BindingDB Entry DOI: 10.7270/Q2765DVX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50017376
PNG
((+/-)1-(4-tert-butylphenyl)-4-(4-(hydroxydiphenylm...)
Show SMILES CC(C)(C)c1ccc(cc1)C(O)CCCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3
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320n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of Potassium channel HERG


J Med Chem 48: 1725-8 (2005)


Article DOI: 10.1021/jm049478u
BindingDB Entry DOI: 10.7270/Q2765DVX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50162992
PNG
(3-[1-(3-Dimethylamino-propyl)-1H-indazol-3-yl]-4-(...)
Show SMILES CN(C)CCCn1nc(C2=C(C(=O)NC2=O)c2cn(-c3cncc4ccccc34)c3ccccc23)c2ccccc12 |t:9|
Show InChI InChI=1S/C33H28N6O2/c1-37(2)16-9-17-39-27-15-8-6-13-24(27)31(36-39)30-29(32(40)35-33(30)41)25-20-38(26-14-7-5-12-23(25)26)28-19-34-18-21-10-3-4-11-22(21)28/h3-8,10-15,18-20H,9,16-17H2,1-2H3,(H,35,40,41)
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490n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of Potassium channel HERG


J Med Chem 48: 1725-8 (2005)


Article DOI: 10.1021/jm049478u
BindingDB Entry DOI: 10.7270/Q2765DVX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50162993
PNG
(3-[1-(3-Dimethylamino-propyl)-1H-indazol-3-yl]-4-(...)
Show SMILES CN(C)CCCn1nc(C2=C(C(=O)NC2=O)c2cn(-c3cccnc3)c3ccccc23)c2ccccc12 |t:9|
Show InChI InChI=1S/C29H26N6O2/c1-33(2)15-8-16-35-24-13-6-4-11-21(24)27(32-35)26-25(28(36)31-29(26)37)22-18-34(19-9-7-14-30-17-19)23-12-5-3-10-20(22)23/h3-7,9-14,17-18H,8,15-16H2,1-2H3,(H,31,36,37)
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610n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of Potassium channel HERG


J Med Chem 48: 1725-8 (2005)


Article DOI: 10.1021/jm049478u
BindingDB Entry DOI: 10.7270/Q2765DVX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50163002
PNG
(3-(1-Morpholin-2-yl-1H-indazol-3-yl)-4-[1-(1,4,4a,...)
Show SMILES O=C1NC(=O)C(=C1c1cn(-c2ccc3ccccc3c2)c2ccccc12)c1nn(CCCN2CCOCC2)c2ccccc12 |c:5|
Show InChI InChI=1S/C36H31N5O3/c42-35-32(29-23-40(30-12-5-3-10-27(29)30)26-15-14-24-8-1-2-9-25(24)22-26)33(36(43)37-35)34-28-11-4-6-13-31(28)41(38-34)17-7-16-39-18-20-44-21-19-39/h1-6,8-15,22-23H,7,16-21H2,(H,37,42,43)
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850n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of Potassium channel HERG


J Med Chem 48: 1725-8 (2005)


Article DOI: 10.1021/jm049478u
BindingDB Entry DOI: 10.7270/Q2765DVX
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM6867
PNG
(1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3c ...)
Show SMILES Cc1ccc(F)c(C(=O)n2nc(Nc3ccc(cc3)S(N)(=O)=O)nc2N)c1F
Show InChI InChI=1S/C16H14F2N6O3S/c1-8-2-7-11(17)12(13(8)18)14(25)24-15(19)22-16(23-24)21-9-3-5-10(6-4-9)28(20,26)27/h2-7H,1H3,(H2,20,26,27)(H3,19,21,22,23)
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n/an/a 0.300n/an/an/an/an/an/a



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...


J Med Chem 48: 4208-11 (2005)


Article DOI: 10.1021/jm050267e
BindingDB Entry DOI: 10.7270/Q22F7KNX
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM6870
PNG
(1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3f ...)
Show SMILES Cc1ccsc1C(=O)n1nc(Nc2ccc(cc2)S(N)(=O)=O)nc1N
Show InChI InChI=1S/C14H14N6O3S2/c1-8-6-7-24-11(8)12(21)20-13(15)18-14(19-20)17-9-2-4-10(5-3-9)25(16,22)23/h2-7H,1H3,(H2,16,22,23)(H3,15,17,18,19)
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n/an/a 0.400n/an/an/an/an/an/a



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...


J Med Chem 48: 4208-11 (2005)


Article DOI: 10.1021/jm050267e
BindingDB Entry DOI: 10.7270/Q22F7KNX
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(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 0.5n/an/an/an/an/an/a



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...


J Med Chem 48: 4208-11 (2005)


Article DOI: 10.1021/jm050267e
BindingDB Entry DOI: 10.7270/Q22F7KNX
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens (Human))
BDBM50191913
PNG
(CHEMBL384350 | N-(2-methyl-4-(2-(pyrrolidin-1-yl)e...)
Show SMILES Cc1cc(CCN2CCCC2)ccc1Nc1nccc(n1)-c1c[nH]c2ncccc12
Show InChI InChI=1S/C24H26N6/c1-17-15-18(9-14-30-12-2-3-13-30)6-7-21(17)28-24-26-11-8-22(29-24)20-16-27-23-19(20)5-4-10-25-23/h4-8,10-11,15-16H,2-3,9,12-14H2,1H3,(H,25,27)(H,26,28,29)
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n/an/a 0.600n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB by Flashplate assay


Bioorg Med Chem Lett 16: 4818-21 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.073
BindingDB Entry DOI: 10.7270/Q2571BNM
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 ...


J Med Chem 48: 4208-11 (2005)


Article DOI: 10.1021/jm050267e
BindingDB Entry DOI: 10.7270/Q22F7KNX
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens (Human))
BDBM50191929
PNG
(2-(4-(4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2...)
Show SMILES Cc1cc(CCO)ccc1Nc1nccc(n1)-c1c[nH]c2ncccc12
Show InChI InChI=1S/C20H19N5O/c1-13-11-14(7-10-26)4-5-17(13)24-20-22-9-6-18(25-20)16-12-23-19-15(16)3-2-8-21-19/h2-6,8-9,11-12,26H,7,10H2,1H3,(H,21,23)(H,22,24,25)
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n/an/a 0.600n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB by Flashplate assay


Bioorg Med Chem Lett 16: 4818-21 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.073
BindingDB Entry DOI: 10.7270/Q2571BNM
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(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


Bioorg Med Chem Lett 17: 4297-302 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.029
BindingDB Entry DOI: 10.7270/Q20C4VGJ
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(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


Bioorg Med Chem Lett 17: 4297-302 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.029
BindingDB Entry DOI: 10.7270/Q20C4VGJ
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens (Human))
BDBM50191918
PNG
(CHEMBL212552 | N-(2-methyl-4-(2-(piperidin-1-yl)et...)
Show SMILES Cc1cc(CCN2CCCCC2)ccc1Nc1nccc(n1)-c1c[nH]c2ncccc12
Show InChI InChI=1S/C25H28N6/c1-18-16-19(10-15-31-13-3-2-4-14-31)7-8-22(18)29-25-27-12-9-23(30-25)21-17-28-24-20(21)6-5-11-26-24/h5-9,11-12,16-17H,2-4,10,13-15H2,1H3,(H,26,28)(H,27,29,30)
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n/an/a 1n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB by Flashplate assay


Bioorg Med Chem Lett 16: 4818-21 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.073
BindingDB Entry DOI: 10.7270/Q2571BNM
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50179206
PNG
(3-trifluoromethyl-N-(6,7-dimethoxy-2,4-dihydroinde...)
Show SMILES COc1cc2Cc3c(Nc4cccc(c4)C(F)(F)F)[nH]nc3-c2cc1OC
Show InChI InChI=1S/C19H16F3N3O2/c1-26-15-7-10-6-14-17(13(10)9-16(15)27-2)24-25-18(14)23-12-5-3-4-11(8-12)19(20,21)22/h3-5,7-9H,6H2,1-2H3,(H2,23,24,25)
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n/an/a 1n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antiproliferative activity against PDGF-BB stimulated HCASMC


J Med Chem 48: 8163-73 (2005)


Article DOI: 10.1021/jm050680m
BindingDB Entry DOI: 10.7270/Q2W095HW
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(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


Bioorg Med Chem Lett 17: 4297-302 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.029
BindingDB Entry DOI: 10.7270/Q20C4VGJ
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(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


Bioorg Med Chem Lett 17: 4297-302 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.029
BindingDB Entry DOI: 10.7270/Q20C4VGJ
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens (Human))
BDBM50191924
PNG
(CHEMBL377449 | N-(2-methyl-4-(2-morpholinoethyl)ph...)
Show SMILES Cc1cc(CCN2CCOCC2)ccc1Nc1nccc(n1)-c1c[nH]c2ncccc12
Show InChI InChI=1S/C24H26N6O/c1-17-15-18(7-10-30-11-13-31-14-12-30)4-5-21(17)28-24-26-9-6-22(29-24)20-16-27-23-19(20)3-2-8-25-23/h2-6,8-9,15-16H,7,10-14H2,1H3,(H,25,27)(H,26,28,29)
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n/an/a 1.90n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB by Flashplate assay


Bioorg Med Chem Lett 16: 4818-21 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.073
BindingDB Entry DOI: 10.7270/Q2571BNM
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


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



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Inhibition of CDK2


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


Article DOI: 10.1016/j.bmcl.2006.04.071
BindingDB Entry DOI: 10.7270/Q2CN73H6
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


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


J Med Chem 48: 4208-11 (2005)


Article DOI: 10.1021/jm050267e
BindingDB Entry DOI: 10.7270/Q22F7KNX
More data for this
Ligand-Target Pair
PDGFR-beta/Platelet-derived growth factor receptor alpha


(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 |r|
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 2n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of Protein kinase C beta 1


Bioorg Med Chem Lett 13: 3049-53 (2003)


BindingDB Entry DOI: 10.7270/Q2DR2TVT
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50272844
PNG
(5-(Dimethyl-hydrazonomethyl)-N-[1-(3-fluoro-benzyl...)
Show SMILES CN(C)\N=C\c1c(N)ncnc1Nc1ccc2n(Cc3cccc(F)c3)ncc2c1
Show InChI InChI=1S/C21H21FN8/c1-29(2)26-11-18-20(23)24-13-25-21(18)28-17-6-7-19-15(9-17)10-27-30(19)12-14-4-3-5-16(22)8-14/h3-11,13H,12H2,1-2H3,(H3,23,24,25,28)/b26-11+
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Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human ErbB2


Bioorg Med Chem Lett 18: 4615-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.020
BindingDB Entry DOI: 10.7270/Q2XD11HN
More data for this
Ligand-Target Pair
PDGFR-beta/Platelet-derived growth factor receptor alpha


(Mus musculus (mouse))
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 |r|
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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Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of Platelet-derived growth factor receptor in P19 cells


J Med Chem 48: 1725-8 (2005)


Article DOI: 10.1021/jm049478u
BindingDB Entry DOI: 10.7270/Q2765DVX
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50030270
PNG
(CHEMBL3339219 | US9783573, Example 23)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1cnc(NC(=O)c2ccc3C[C@H](N(Cc3c2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]2CCCc3ccccc23)o1)C(C)(C)C |r|
Show InChI InChI=1/C60H79N11O9/c1-33(61-9)50(72)67-48(59(3,4)5)56(78)70-31-39-27-38(26-25-37(39)28-45(70)53(75)65-43-23-15-19-35-17-11-13-21-41(35)43)52(74)69-58-63-30-47(80-58)55(77)64-40-29-46(54(76)66-44-24-16-20-36-18-12-14-22-42(36)44)71(32-40)57(79)49(60(6,7)8)68-51(73)34(2)62-10/h11-14,17-18,21-22,25-27,30,33-34,40,43-46,48-49,61-62H,15-16,19-20,23-24,28-29,31-32H2,1-10H3,(H,64,77)(H,65,75)(H,66,76)(H,67,72)(H,68,73)(H,63,69,74)/t33-,34-,40-,43+,44+,45-,46-,48+,49+/s2
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Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of cIAP1 BIR2-3 (unknown origin) assessed as inhibition of polarization activity using N-His-Tb-cBir2-3(154-352) by fluorescence polarizat...


Bioorg Med Chem Lett 24: 5022-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.022
BindingDB Entry DOI: 10.7270/Q22J6DG8
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens (Human))
BDBM50191922
PNG
(CHEMBL212299 | trans-N1-(4-(1H-pyrrolo[2,3-b]pyrid...)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-c1c[nH]c2ncccc12 |wU:4.7,wD:1.0,(9.38,-13.85,;8.04,-14.6,;6.71,-13.81,;5.36,-14.56,;5.36,-16.1,;6.68,-16.89,;8.01,-16.14,;4,-16.83,;2.69,-16.02,;2.74,-14.49,;1.43,-13.68,;.07,-14.4,;.02,-15.95,;1.34,-16.76,;-1.34,-16.66,;-1.53,-18.19,;-3.05,-18.48,;-3.79,-17.14,;-5.29,-16.76,;-5.71,-15.27,;-4.64,-14.17,;-3.16,-14.54,;-2.74,-16.01,)|
Show InChI InChI=1S/C17H20N6/c18-11-3-5-12(6-4-11)22-17-20-9-7-15(23-17)14-10-21-16-13(14)2-1-8-19-16/h1-2,7-12H,3-6,18H2,(H,19,21)(H,20,22,23)/t11-,12-
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Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB by Flashplate assay


Bioorg Med Chem Lett 16: 4818-21 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.073
BindingDB Entry DOI: 10.7270/Q2571BNM
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 ...


J Med Chem 48: 4208-11 (2005)


Article DOI: 10.1021/jm050267e
BindingDB Entry DOI: 10.7270/Q22F7KNX
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(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


Bioorg Med Chem Lett 17: 4297-302 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.029
BindingDB Entry DOI: 10.7270/Q20C4VGJ
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50071844
PNG
(CHEMBL3410875)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r|
Show InChI InChI=1/C56H77N9O7/c1-32(57-9)48(66)62-46(55(3,4)5)53(71)64-30-37-27-39(26-25-36(37)28-44(64)51(69)60-42-23-15-19-34-17-11-13-21-40(34)42)59-50(68)38-29-45(52(70)61-43-24-16-20-35-18-12-14-22-41(35)43)65(31-38)54(72)47(56(6,7)8)63-49(67)33(2)58-10/h11-14,17-18,21-22,25-27,32-33,38,42-47,57-58H,15-16,19-20,23-24,28-31H2,1-10H3,(H,59,68)(H,60,69)(H,61,70)(H,62,66)(H,63,67)/t32-,33-,38-,42+,43+,44-,45-,46+,47+/s2
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay


J Med Chem 58: 1556-62 (2015)


Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (Human))
BDBM50169892
PNG
(3-{4-[4-(3-Chloro-phenylamino)-[1,3,5]triazin-2-yl...)
Show SMILES OCCCNc1cc(ccn1)-c1ncnc(Nc2cccc(Cl)c2)n1
Show InChI InChI=1S/C17H17ClN6O/c18-13-3-1-4-14(10-13)23-17-22-11-21-16(24-17)12-5-7-20-15(9-12)19-6-2-8-25/h1,3-5,7,9-11,25H,2,6,8H2,(H,19,20)(H,21,22,23,24)
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Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CDK5/p35


J Med Chem 48: 4535-46 (2005)


Article DOI: 10.1021/jm040214h
BindingDB Entry DOI: 10.7270/Q2833RK0
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50078359
PNG
(CHEMBL3414729)
Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1cn(nn1)[C@]1([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1cn2nn1)C(O)=O)C(O)=O |r|
Show InChI InChI=1/C64H80N16O12/c1-33(2)53(71-55(81)35(5)65-7)61(87)77-31-45-27-51(77)59(85)67-47(23-37-17-19-39-13-9-11-15-41(39)21-37)57(83)69-50(64(91)92)26-44-30-80(76-74-44)46-28-52(78(32-46)62(88)54(34(3)4)72-56(82)36(6)66-8)60(86)68-48(24-38-18-20-40-14-10-12-16-42(40)22-38)58(84)70-49(63(89)90)25-43-29-79(45)75-73-43/h9-22,29-30,33-36,45-54,65-66H,23-28,31-32H2,1-8H3,(H,67,85)(H,68,86)(H,69,83)(H,70,84)(H,71,81)(H,72,82)(H,89,90)(H,91,92)/t35-,36-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/s2
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n/an/a 3n/an/an/an/an/an/a



Ensemble Therapeutics Corp

Curated by ChEMBL


Assay Description
Inhibition of cIAP1 BIR2-3 (154 to 352 residues) (unknown origin) fluoresceinated dimeric SMAC peptide based fluorescence polarization assay


J Med Chem 58: 2855-61 (2015)


Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(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


Bioorg Med Chem Lett 17: 4297-302 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.029
BindingDB Entry DOI: 10.7270/Q20C4VGJ
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50179212
PNG
(3-chloro-N-(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]...)
Show SMILES COc1cc2Cc3c(Nc4cccc(Cl)c4)[nH]nc3-c2cc1OC
Show InChI InChI=1S/C18H16ClN3O2/c1-23-15-7-10-6-14-17(13(10)9-16(15)24-2)21-22-18(14)20-12-5-3-4-11(19)8-12/h3-5,7-9H,6H2,1-2H3,(H2,20,21,22)
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n/an/a 3n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against PDGFRbeta kinase


J Med Chem 48: 8163-73 (2005)


Article DOI: 10.1021/jm050680m
BindingDB Entry DOI: 10.7270/Q2W095HW
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50179207
PNG
(3-fluoro-N-(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]...)
Show SMILES COc1cc2Cc3c(Nc4cccc(F)c4)[nH]nc3-c2cc1OC
Show InChI InChI=1S/C18H16FN3O2/c1-23-15-7-10-6-14-17(13(10)9-16(15)24-2)21-22-18(14)20-12-5-3-4-11(19)8-12/h3-5,7-9H,6H2,1-2H3,(H2,20,21,22)
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n/an/a 3n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antiproliferative activity against PDGF-BB stimulated HCASMC


J Med Chem 48: 8163-73 (2005)


Article DOI: 10.1021/jm050680m
BindingDB Entry DOI: 10.7270/Q2W095HW
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens (Human))
BDBM50191925
PNG
(4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-N-o-tolylpyrimid...)
Show SMILES Cc1ccccc1Nc1nccc(n1)-c1c[nH]c2ncccc12
Show InChI InChI=1S/C18H15N5/c1-12-5-2-3-7-15(12)22-18-20-10-8-16(23-18)14-11-21-17-13(14)6-4-9-19-17/h2-11H,1H3,(H,19,21)(H,20,22,23)
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n/an/a 3n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB by Flashplate assay


Bioorg Med Chem Lett 16: 4818-21 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.073
BindingDB Entry DOI: 10.7270/Q2571BNM
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 ...


J Med Chem 48: 4208-11 (2005)


Article DOI: 10.1021/jm050267e
BindingDB Entry DOI: 10.7270/Q22F7KNX
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 ...


J Med Chem 48: 4208-11 (2005)


Article DOI: 10.1021/jm050267e
BindingDB Entry DOI: 10.7270/Q22F7KNX
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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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 ...


J Med Chem 48: 4208-11 (2005)


Article DOI: 10.1021/jm050267e
BindingDB Entry DOI: 10.7270/Q22F7KNX
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50071846
PNG
(CHEMBL3410877)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r|
Show InChI InChI=1/C55H77N9O6/c1-32(56-9)48(65)61-46(54(3,4)5)52(69)63-30-37-27-38(26-25-36(37)28-44(63)50(67)59-42-23-15-19-34-17-11-13-21-40(34)42)58-39-29-45(51(68)60-43-24-16-20-35-18-12-14-22-41(35)43)64(31-39)53(70)47(55(6,7)8)62-49(66)33(2)57-10/h11-14,17-18,21-22,25-27,32-33,39,42-47,56-58H,15-16,19-20,23-24,28-31H2,1-10H3,(H,59,67)(H,60,68)(H,61,65)(H,62,66)/t32-,33-,39-,42+,43+,44-,45-,46+,47+/s2
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay


J Med Chem 58: 1556-62 (2015)


Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50071850
PNG
(CHEMBL3410808 | US9783573, Example 3)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)CCCC(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r|
Show InChI InChI=1/C60H84N10O8/c1-35(61-9)53(73)67-51(59(3,4)5)57(77)69-33-40-30-41(29-28-39(40)31-47(69)55(75)65-45-24-15-20-37-18-11-13-22-43(37)45)63-49(71)26-17-27-50(72)64-42-32-48(56(76)66-46-25-16-21-38-19-12-14-23-44(38)46)70(34-42)58(78)52(60(6,7)8)68-54(74)36(2)62-10/h11-14,18-19,22-23,28-30,35-36,42,45-48,51-52,61-62H,15-17,20-21,24-27,31-34H2,1-10H3,(H,63,71)(H,64,72)(H,65,75)(H,66,76)(H,67,73)(H,68,74)/t35-,36-,42-,45+,46+,47-,48-,51+,52+/s2
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay


J Med Chem 58: 1556-62 (2015)


Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50030261
PNG
(CHEMBL3339228)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCC(=O)NCCCN(CCCN(CCCCN(CCCNC(N)=N)C(N)=N)C(N)=N)C(N)=N)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r|
Show InChI InChI=1/C81H121N23O9S/c1-49(90-8)68(106)98-66(80(3,4)5)74(112)104-47-58(45-64(104)73(111)97-62-28-17-24-52-22-11-13-26-60(52)62)95-71(109)54-31-29-53(30-32-54)70(108)94-57-34-33-55-44-63(72(110)96-61-27-16-23-51-21-10-12-25-59(51)61)103(46-56(55)43-57)75(113)67(99-69(107)50(2)91-9)81(6,7)114-48-65(105)92-35-18-39-102(79(88)89)42-20-41-101(78(86)87)38-15-14-37-100(77(84)85)40-19-36-93-76(82)83/h10-13,21-22,25-26,29-34,43,49-50,58,61-64,66-67,90-91H,14-20,23-24,27-28,35-42,44-48H2,1-9H3,(H3,84,85)(H3,86,87)(H3,88,89)(H,92,105)(H,94,108)(H,95,109)(H,96,110)(H,97,111)(H,98,106)(H,99,107)(H4,82,83,93)/t49-,50-,58-,61+,62+,63-,64-,66+,67+/s2
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Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of XIAP-BIR3 (unknown origin) by HTRF assay


Bioorg Med Chem Lett 24: 5022-9 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.022
BindingDB Entry DOI: 10.7270/Q22J6DG8
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50071847
PNG
(CHEMBL3410878)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)Oc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r|
Show InChI InChI=1/C55H76N8O7/c1-32(56-9)48(64)60-46(54(3,4)5)52(68)62-30-37-27-38(26-25-36(37)28-44(62)50(66)58-42-23-15-19-34-17-11-13-21-40(34)42)70-39-29-45(51(67)59-43-24-16-20-35-18-12-14-22-41(35)43)63(31-39)53(69)47(55(6,7)8)61-49(65)33(2)57-10/h11-14,17-18,21-22,25-27,32-33,39,42-47,56-57H,15-16,19-20,23-24,28-31H2,1-10H3,(H,58,66)(H,59,67)(H,60,64)(H,61,65)/t32-,33-,39-,42+,43+,44-,45-,46+,47+/s2
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay


J Med Chem 58: 1556-62 (2015)


Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8
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 ...


J Med Chem 48: 4208-11 (2005)


Article DOI: 10.1021/jm050267e
BindingDB Entry DOI: 10.7270/Q22F7KNX
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50132309
PNG
(23-ethyl-17,20-dioxa-4,14,23,26-tetraazahexacyclo[...)
Show SMILES CCN1CCOCCOCCn2cc(C3=C(C(=O)NC3=O)c3cn(CC1)c1ccccc31)c1ccccc21 |t:14|
Show InChI InChI=1S/C30H32N4O4/c1-2-32-11-12-33-19-23(21-7-3-5-9-25(21)33)27-28(30(36)31-29(27)35)24-20-34(26-10-6-4-8-22(24)26)14-16-38-18-17-37-15-13-32/h3-10,19-20H,2,11-18H2,1H3,(H,31,35,36)
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n/an/a 4n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of Glycogen synthase kinase-3 beta


Bioorg Med Chem Lett 13: 3049-53 (2003)


BindingDB Entry DOI: 10.7270/Q2DR2TVT
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50071820
PNG
(CHEMBL3410871)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)C1(CCC1)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r|
Show InChI InChI=1/C61H84N10O8/c1-35(62-9)51(72)68-49(59(3,4)5)55(76)70-33-40-30-41(27-26-39(40)31-47(70)53(74)66-45-24-15-20-37-18-11-13-22-43(37)45)64-57(78)61(28-17-29-61)58(79)65-42-32-48(54(75)67-46-25-16-21-38-19-12-14-23-44(38)46)71(34-42)56(77)50(60(6,7)8)69-52(73)36(2)63-10/h11-14,18-19,22-23,26-27,30,35-36,42,45-50,62-63H,15-17,20-21,24-25,28-29,31-34H2,1-10H3,(H,64,78)(H,65,79)(H,66,74)(H,67,75)(H,68,72)(H,69,73)/t35-,36-,42-,45+,46+,47-,48-,49+,50+/s2
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay


J Med Chem 58: 1556-62 (2015)


Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(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 |r|
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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Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of Protein kinase C beta 2


Bioorg Med Chem Lett 13: 3049-53 (2003)


BindingDB Entry DOI: 10.7270/Q2DR2TVT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
PKC alpha and beta-2


(Homo sapiens (Human))
BDBM50162990
PNG
(3-[1-(3-Dimethylamino-propyl)-1H-indazol-3-yl]-4-(...)
Show SMILES CN(C)CCCn1nc(C2=C(C(=O)NC2=O)c2cn(-c3cnc4ccccc4c3)c3ccccc23)c2ccccc12 |t:9|
Show InChI InChI=1S/C33H28N6O2/c1-37(2)16-9-17-39-28-15-8-5-12-24(28)31(36-39)30-29(32(40)35-33(30)41)25-20-38(27-14-7-4-11-23(25)27)22-18-21-10-3-6-13-26(21)34-19-22/h3-8,10-15,18-20H,9,16-17H2,1-2H3,(H,35,40,41)
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n/an/a 4n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of IL-8 release by HEK293 cells expressing PKC-beta2


J Med Chem 48: 1725-8 (2005)


Article DOI: 10.1021/jm049478u
BindingDB Entry DOI: 10.7270/Q2765DVX
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50132318
PNG
(3-(1-{2-[2-(2-Dimethylamino-ethoxy)-ethoxy]-ethyl}...)
Show SMILES CN1CCCn2cc(C3=C(C(=O)NC3=O)c3cn(CCOCCOCC1)c1ccccc31)c1ccccc21 |t:8|
Show InChI InChI=1S/C30H32N4O4/c1-32-11-6-12-33-19-23(21-7-2-4-9-25(21)33)27-28(30(36)31-29(27)35)24-20-34(26-10-5-3-8-22(24)26)14-16-38-18-17-37-15-13-32/h2-5,7-10,19-20H,6,11-18H2,1H3,(H,31,35,36)
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n/an/a 4n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of Glycogen synthase kinase-3 beta


Bioorg Med Chem Lett 13: 3049-53 (2003)


BindingDB Entry DOI: 10.7270/Q2DR2TVT
More data for this
Ligand-Target Pair
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