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Compile Data Set for Download or QSAR

Found 100 hits with Last Name = 'williams' and Initial = 'mj'   
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
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50309834
PNG
((S)-1,3'-bipyrrolidin-1'-yl(4-((7-chloro-1H-indol-...)
Show SMILES Clc1cccc2ccn(Cc3ccc(cc3)C(=O)N3CC[C@@H](C3)N3CCCC3)c12 |r|
Show InChI InChI=1S/C24H26ClN3O/c25-22-5-3-4-19-10-14-27(23(19)22)16-18-6-8-20(9-7-18)24(29)28-15-11-21(17-28)26-12-1-2-13-26/h3-10,14,21H,1-2,11-13,15-17H2/t21-/m0/s1
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2.5n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.122
BindingDB Entry DOI: 10.7270/Q2028RNZ
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50309848
PNG
((R)-1,3'-bipyrrolidin-1'-yl(4-((2-methyl-1H-benzo[...)
Show SMILES Cc1nc2ccccc2n1Cc1ccc(cc1)C(=O)N1CC[C@H](C1)N1CCCC1 |r|
Show InChI InChI=1S/C24H28N4O/c1-18-25-22-6-2-3-7-23(22)28(18)16-19-8-10-20(11-9-19)24(29)27-15-12-21(17-27)26-13-4-5-14-26/h2-3,6-11,21H,4-5,12-17H2,1H3/t21-/m1/s1
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3n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.122
BindingDB Entry DOI: 10.7270/Q2028RNZ
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50309847
PNG
((S)-1,3'-bipyrrolidin-1'-yl(4-((2-methyl-1H-benzo[...)
Show SMILES Cc1nc2ccccc2n1Cc1ccc(cc1)C(=O)N1CC[C@@H](C1)N1CCCC1 |r|
Show InChI InChI=1S/C24H28N4O/c1-18-25-22-6-2-3-7-23(22)28(18)16-19-8-10-20(11-9-19)24(29)27-15-12-21(17-27)26-13-4-5-14-26/h2-3,6-11,21H,4-5,12-17H2,1H3/t21-/m0/s1
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5n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.122
BindingDB Entry DOI: 10.7270/Q2028RNZ
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50309837
PNG
(1,3'-bipyrrolidin-1'-yl(4-((2-phenyl-1H-benzo[d]im...)
Show SMILES O=C(N1CCC(C1)N1CCCC1)c1ccc(Cn2c(nc3ccccc23)-c2ccccc2)cc1
Show InChI InChI=1S/C29H30N4O/c34-29(32-19-16-25(21-32)31-17-6-7-18-31)24-14-12-22(13-15-24)20-33-27-11-5-4-10-26(27)30-28(33)23-8-2-1-3-9-23/h1-5,8-15,25H,6-7,16-21H2
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10n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.122
BindingDB Entry DOI: 10.7270/Q2028RNZ
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50309845
PNG
((S)-1,3'-bipyrrolidin-1'-yl(4-((1H-benzo[d]imidazo...)
Show SMILES O=C(N1CC[C@@H](C1)N1CCCC1)c1ccc(Cn2cnc3ccccc23)cc1 |r|
Show InChI InChI=1S/C23H26N4O/c28-23(26-14-11-20(16-26)25-12-3-4-13-25)19-9-7-18(8-10-19)15-27-17-24-21-5-1-2-6-22(21)27/h1-2,5-10,17,20H,3-4,11-16H2/t20-/m0/s1
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10n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.122
BindingDB Entry DOI: 10.7270/Q2028RNZ
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50309851
PNG
((S)-1,3'-bipyrrolidin-1'-yl(4-((1H-indol-1-yl)meth...)
Show SMILES O=C(N1CC[C@@H](C1)N1CCCC1)c1ccc(Cn2ccc3ccccc23)cc1 |r|
Show InChI InChI=1S/C24H27N3O/c28-24(27-16-12-22(18-27)25-13-3-4-14-25)21-9-7-19(8-10-21)17-26-15-11-20-5-1-2-6-23(20)26/h1-2,5-11,15,22H,3-4,12-14,16-18H2/t22-/m0/s1
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15n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.122
BindingDB Entry DOI: 10.7270/Q2028RNZ
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50309843
PNG
((3-(dimethylamino)pyrrolidin-1-yl)(4-((2-methyl-1H...)
Show SMILES CN(C)C1CCN(C1)C(=O)c1ccc(Cn2c(C)nc3ccccc23)cc1
Show InChI InChI=1S/C22H26N4O/c1-16-23-20-6-4-5-7-21(20)26(16)14-17-8-10-18(11-9-17)22(27)25-13-12-19(15-25)24(2)3/h4-11,19H,12-15H2,1-3H3
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17n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.122
BindingDB Entry DOI: 10.7270/Q2028RNZ
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50309834
PNG
((S)-1,3'-bipyrrolidin-1'-yl(4-((7-chloro-1H-indol-...)
Show SMILES Clc1cccc2ccn(Cc3ccc(cc3)C(=O)N3CC[C@@H](C3)N3CCCC3)c12 |r|
Show InChI InChI=1S/C24H26ClN3O/c25-22-5-3-4-19-10-14-27(23(19)22)16-18-6-8-20(9-7-18)24(29)28-15-11-21(17-28)26-12-1-2-13-26/h3-10,14,21H,1-2,11-13,15-17H2/t21-/m0/s1
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21.7n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity to rat histamine H3 receptor


Bioorg Med Chem Lett 20: 1237-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.122
BindingDB Entry DOI: 10.7270/Q2028RNZ
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50309844
PNG
(1,3'-bipyrrolidin-1'-yl(4-((1H-benzo[d]imidazol-1-...)
Show SMILES O=C(N1CCC(C1)N1CCCC1)c1ccc(Cn2cnc3ccccc23)cc1
Show InChI InChI=1S/C23H26N4O/c28-23(26-14-11-20(16-26)25-12-3-4-13-25)19-9-7-18(8-10-19)15-27-17-24-21-5-1-2-6-22(21)27/h1-2,5-10,17,20H,3-4,11-16H2
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23n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.122
BindingDB Entry DOI: 10.7270/Q2028RNZ
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50309846
PNG
((R)-1,3'-bipyrrolidin-1'-yl(4-((1H-benzo[d]imidazo...)
Show SMILES O=C(N1CC[C@H](C1)N1CCCC1)c1ccc(Cn2cnc3ccccc23)cc1 |r|
Show InChI InChI=1S/C23H26N4O/c28-23(26-14-11-20(16-26)25-12-3-4-13-25)19-9-7-18(8-10-19)15-27-17-24-21-5-1-2-6-22(21)27/h1-2,5-10,17,20H,3-4,11-16H2/t20-/m1/s1
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27n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.122
BindingDB Entry DOI: 10.7270/Q2028RNZ
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50309839
PNG
((S)-(3-(dimethylamino)pyrrolidin-1-yl)(4-((2-pheny...)
Show SMILES CN(C)[C@H]1CCN(C1)C(=O)c1ccc(Cn2c(nc3ccccc23)-c2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H28N4O/c1-29(2)23-16-17-30(19-23)27(32)22-14-12-20(13-15-22)18-31-25-11-7-6-10-24(25)28-26(31)21-8-4-3-5-9-21/h3-15,23H,16-19H2,1-2H3/t23-/m0/s1
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65n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.122
BindingDB Entry DOI: 10.7270/Q2028RNZ
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50309836
PNG
((3-(ethyl(methyl)amino)pyrrolidin-1-yl)(4-((2-phen...)
Show SMILES CCN(C)C1CCN(C1)C(=O)c1ccc(Cn2c(nc3ccccc23)-c2ccccc2)cc1
Show InChI InChI=1S/C28H30N4O/c1-3-30(2)24-17-18-31(20-24)28(33)23-15-13-21(14-16-23)19-32-26-12-8-7-11-25(26)29-27(32)22-9-5-4-6-10-22/h4-16,24H,3,17-20H2,1-2H3
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91n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.122
BindingDB Entry DOI: 10.7270/Q2028RNZ
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50309835
PNG
((3-(dimethylamino)pyrrolidin-1-yl)(4-((2-phenyl-1H...)
Show SMILES CN(C)C1CCN(C1)C(=O)c1ccc(Cn2c(nc3ccccc23)-c2ccccc2)cc1
Show InChI InChI=1S/C27H28N4O/c1-29(2)23-16-17-30(19-23)27(32)22-14-12-20(13-15-22)18-31-25-11-7-6-10-24(25)28-26(31)21-8-4-3-5-9-21/h3-15,23H,16-19H2,1-2H3
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100n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.122
BindingDB Entry DOI: 10.7270/Q2028RNZ
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50309853
PNG
((S)-1,3'-bipyrrolidin-1'-yl(4-((5-chloro-1H-indol-...)
Show SMILES Clc1ccc2n(Cc3ccc(cc3)C(=O)N3CC[C@@H](C3)N3CCCC3)ccc2c1 |r|
Show InChI InChI=1S/C24H26ClN3O/c25-21-7-8-23-20(15-21)9-13-27(23)16-18-3-5-19(6-4-18)24(29)28-14-10-22(17-28)26-11-1-2-12-26/h3-9,13,15,22H,1-2,10-12,14,16-17H2/t22-/m0/s1
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130n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.122
BindingDB Entry DOI: 10.7270/Q2028RNZ
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50309852
PNG
((S)-1,3'-bipyrrolidin-1'-yl(4-((6-chloro-1H-indol-...)
Show SMILES Clc1ccc2ccn(Cc3ccc(cc3)C(=O)N3CC[C@@H](C3)N3CCCC3)c2c1 |r|
Show InChI InChI=1S/C24H26ClN3O/c25-21-8-7-19-9-13-27(23(19)15-21)16-18-3-5-20(6-4-18)24(29)28-14-10-22(17-28)26-11-1-2-12-26/h3-9,13,15,22H,1-2,10-12,14,16-17H2/t22-/m0/s1
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150n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.122
BindingDB Entry DOI: 10.7270/Q2028RNZ
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50309841
PNG
((3-(dimethylamino)pyrrolidin-1-yl)(4-((2-(pyridin-...)
Show SMILES CN(C)C1CCN(C1)C(=O)c1ccc(Cn2c(nc3ccccc23)-c2ccccn2)cc1
Show InChI InChI=1S/C26H27N5O/c1-29(2)21-14-16-30(18-21)26(32)20-12-10-19(11-13-20)17-31-24-9-4-3-7-22(24)28-25(31)23-8-5-6-15-27-23/h3-13,15,21H,14,16-18H2,1-2H3
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235n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.122
BindingDB Entry DOI: 10.7270/Q2028RNZ
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50309842
PNG
((4-((1H-benzo[d]imidazol-1-yl)methyl)phenyl)(3-(di...)
Show SMILES CN(C)C1CCN(C1)C(=O)c1ccc(Cn2cnc3ccccc23)cc1
Show InChI InChI=1S/C21H24N4O/c1-23(2)18-11-12-24(14-18)21(26)17-9-7-16(8-10-17)13-25-15-22-19-5-3-4-6-20(19)25/h3-10,15,18H,11-14H2,1-2H3
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390n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.122
BindingDB Entry DOI: 10.7270/Q2028RNZ
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50309849
PNG
(1,3'-bipyrrolidin-1'-yl(3-((1H-benzo[d]imidazol-1-...)
Show SMILES O=C(N1CCC(C1)N1CCCC1)c1cccc(Cn2cnc3ccccc23)c1
Show InChI InChI=1S/C23H26N4O/c28-23(26-13-10-20(16-26)25-11-3-4-12-25)19-7-5-6-18(14-19)15-27-17-24-21-8-1-2-9-22(21)27/h1-2,5-9,14,17,20H,3-4,10-13,15-16H2
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400n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.122
BindingDB Entry DOI: 10.7270/Q2028RNZ
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50309840
PNG
((R)-(3-(dimethylamino)pyrrolidin-1-yl)(4-((2-pheny...)
Show SMILES CN(C)[C@@H]1CCN(C1)C(=O)c1ccc(Cn2c(nc3ccccc23)-c2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H28N4O/c1-29(2)23-16-17-30(19-23)27(32)22-14-12-20(13-15-22)18-31-25-11-7-6-10-24(25)28-26(31)21-8-4-3-5-9-21/h3-15,23H,16-19H2,1-2H3/t23-/m1/s1
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440n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.122
BindingDB Entry DOI: 10.7270/Q2028RNZ
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50309838
PNG
((3-((2-hydroxyethyl)(methyl)amino)pyrrolidin-1-yl)...)
Show SMILES CN(CCO)C1CCN(C1)C(=O)c1ccc(Cn2c(nc3ccccc23)-c2ccccc2)cc1
Show InChI InChI=1S/C28H30N4O2/c1-30(17-18-33)24-15-16-31(20-24)28(34)23-13-11-21(12-14-23)19-32-26-10-6-5-9-25(26)29-27(32)22-7-3-2-4-8-22/h2-14,24,33H,15-20H2,1H3
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1.20E+3n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.122
BindingDB Entry DOI: 10.7270/Q2028RNZ
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50309850
PNG
(1,3'-bipyrrolidin-1'-yl(2-((1H-benzo[d]imidazol-1-...)
Show SMILES O=C(N1CCC(C1)N1CCCC1)c1ccccc1Cn1cnc2ccccc12
Show InChI InChI=1S/C23H26N4O/c28-23(26-14-11-19(16-26)25-12-5-6-13-25)20-8-2-1-7-18(20)15-27-17-24-21-9-3-4-10-22(21)27/h1-4,7-10,17,19H,5-6,11-16H2
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4.00E+3n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry


Bioorg Med Chem Lett 20: 1237-40 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.122
BindingDB Entry DOI: 10.7270/Q2028RNZ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50329198
PNG
(2-(ethyl((5-(6-methyl-3-(1H-pyrazol-4-yl)imidazo[1...)
Show SMILES CCN(Cc1cc(Nc2nc(C)cn3c(cnc23)-c2cn[nH]c2)sn1)C(C)(C)CO
Show InChI InChI=1S/C20H26N8OS/c1-5-27(20(3,4)12-29)11-15-6-17(30-26-15)25-18-19-21-9-16(14-7-22-23-8-14)28(19)10-13(2)24-18/h6-10,29H,5,11-12H2,1-4H3,(H,22,23)(H,24,25)
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of IRK4


Bioorg Med Chem Lett 20: 6739-43 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.140
BindingDB Entry DOI: 10.7270/Q2K074HX
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK3


(Homo sapiens (Human))
BDBM50329197
PNG
(3-((R)-1-((2S,6R)-2,6-dimethylmorpholino)ethyl)-N-...)
Show SMILES C[C@@H](N1C[C@H](C)O[C@H](C)C1)c1cc(Nc2nc(C)cn3c(cnc23)-c2cn[nH]c2)sn1 |r|
Show InChI InChI=1S/C21H26N8OS/c1-12-9-29-18(16-6-23-24-7-16)8-22-21(29)20(25-12)26-19-5-17(27-31-19)15(4)28-10-13(2)30-14(3)11-28/h5-9,13-15H,10-11H2,1-4H3,(H,23,24)(H,25,26)/t13-,14+,15-/m1/s1
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n/an/a>10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PLK3


Bioorg Med Chem Lett 20: 6739-43 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.140
BindingDB Entry DOI: 10.7270/Q2K074HX
More data for this
Ligand-Target Pair
Testis-specific serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50329197
PNG
(3-((R)-1-((2S,6R)-2,6-dimethylmorpholino)ethyl)-N-...)
Show SMILES C[C@@H](N1C[C@H](C)O[C@H](C)C1)c1cc(Nc2nc(C)cn3c(cnc23)-c2cn[nH]c2)sn1 |r|
Show InChI InChI=1S/C21H26N8OS/c1-12-9-29-18(16-6-23-24-7-16)8-22-21(29)20(25-12)26-19-5-17(27-31-19)15(4)28-10-13(2)30-14(3)11-28/h5-9,13-15H,10-11H2,1-4H3,(H,23,24)(H,25,26)/t13-,14+,15-/m1/s1
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n/an/a>10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TSSK2


Bioorg Med Chem Lett 20: 6739-43 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.140
BindingDB Entry DOI: 10.7270/Q2K074HX
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50329197
PNG
(3-((R)-1-((2S,6R)-2,6-dimethylmorpholino)ethyl)-N-...)
Show SMILES C[C@@H](N1C[C@H](C)O[C@H](C)C1)c1cc(Nc2nc(C)cn3c(cnc23)-c2cn[nH]c2)sn1 |r|
Show InChI InChI=1S/C21H26N8OS/c1-12-9-29-18(16-6-23-24-7-16)8-22-21(29)20(25-12)26-19-5-17(27-31-19)15(4)28-10-13(2)30-14(3)11-28/h5-9,13-15H,10-11H2,1-4H3,(H,23,24)(H,25,26)/t13-,14+,15-/m1/s1
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n/an/a>10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PKCalpha


Bioorg Med Chem Lett 20: 6739-43 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.140
BindingDB Entry DOI: 10.7270/Q2K074HX
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50329197
PNG
(3-((R)-1-((2S,6R)-2,6-dimethylmorpholino)ethyl)-N-...)
Show SMILES C[C@@H](N1C[C@H](C)O[C@H](C)C1)c1cc(Nc2nc(C)cn3c(cnc23)-c2cn[nH]c2)sn1 |r|
Show InChI InChI=1S/C21H26N8OS/c1-12-9-29-18(16-6-23-24-7-16)8-22-21(29)20(25-12)26-19-5-17(27-31-19)15(4)28-10-13(2)30-14(3)11-28/h5-9,13-15H,10-11H2,1-4H3,(H,23,24)(H,25,26)/t13-,14+,15-/m1/s1
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n/an/a>10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROCK2


Bioorg Med Chem Lett 20: 6739-43 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.140
BindingDB Entry DOI: 10.7270/Q2K074HX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50329197
PNG
(3-((R)-1-((2S,6R)-2,6-dimethylmorpholino)ethyl)-N-...)
Show SMILES C[C@@H](N1C[C@H](C)O[C@H](C)C1)c1cc(Nc2nc(C)cn3c(cnc23)-c2cn[nH]c2)sn1 |r|
Show InChI InChI=1S/C21H26N8OS/c1-12-9-29-18(16-6-23-24-7-16)8-22-21(29)20(25-12)26-19-5-17(27-31-19)15(4)28-10-13(2)30-14(3)11-28/h5-9,13-15H,10-11H2,1-4H3,(H,23,24)(H,25,26)/t13-,14+,15-/m1/s1
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n/an/a>10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ERK2


Bioorg Med Chem Lett 20: 6739-43 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.140
BindingDB Entry DOI: 10.7270/Q2K074HX
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50329197
PNG
(3-((R)-1-((2S,6R)-2,6-dimethylmorpholino)ethyl)-N-...)
Show SMILES C[C@@H](N1C[C@H](C)O[C@H](C)C1)c1cc(Nc2nc(C)cn3c(cnc23)-c2cn[nH]c2)sn1 |r|
Show InChI InChI=1S/C21H26N8OS/c1-12-9-29-18(16-6-23-24-7-16)8-22-21(29)20(25-12)26-19-5-17(27-31-19)15(4)28-10-13(2)30-14(3)11-28/h5-9,13-15H,10-11H2,1-4H3,(H,23,24)(H,25,26)/t13-,14+,15-/m1/s1
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n/an/a>10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of IKK-beta


Bioorg Med Chem Lett 20: 6739-43 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.140
BindingDB Entry DOI: 10.7270/Q2K074HX
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50329197
PNG
(3-((R)-1-((2S,6R)-2,6-dimethylmorpholino)ethyl)-N-...)
Show SMILES C[C@@H](N1C[C@H](C)O[C@H](C)C1)c1cc(Nc2nc(C)cn3c(cnc23)-c2cn[nH]c2)sn1 |r|
Show InChI InChI=1S/C21H26N8OS/c1-12-9-29-18(16-6-23-24-7-16)8-22-21(29)20(25-12)26-19-5-17(27-31-19)15(4)28-10-13(2)30-14(3)11-28/h5-9,13-15H,10-11H2,1-4H3,(H,23,24)(H,25,26)/t13-,14+,15-/m1/s1
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n/an/a>10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 20: 6739-43 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.140
BindingDB Entry DOI: 10.7270/Q2K074HX
More data for this
Ligand-Target Pair
Casein kinase I isoform delta


(Homo sapiens (Human))
BDBM50329197
PNG
(3-((R)-1-((2S,6R)-2,6-dimethylmorpholino)ethyl)-N-...)
Show SMILES C[C@@H](N1C[C@H](C)O[C@H](C)C1)c1cc(Nc2nc(C)cn3c(cnc23)-c2cn[nH]c2)sn1 |r|
Show InChI InChI=1S/C21H26N8OS/c1-12-9-29-18(16-6-23-24-7-16)8-22-21(29)20(25-12)26-19-5-17(27-31-19)15(4)28-10-13(2)30-14(3)11-28/h5-9,13-15H,10-11H2,1-4H3,(H,23,24)(H,25,26)/t13-,14+,15-/m1/s1
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n/an/a>10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CSNK1d


Bioorg Med Chem Lett 20: 6739-43 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.140
BindingDB Entry DOI: 10.7270/Q2K074HX
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50329197
PNG
(3-((R)-1-((2S,6R)-2,6-dimethylmorpholino)ethyl)-N-...)
Show SMILES C[C@@H](N1C[C@H](C)O[C@H](C)C1)c1cc(Nc2nc(C)cn3c(cnc23)-c2cn[nH]c2)sn1 |r|
Show InChI InChI=1S/C21H26N8OS/c1-12-9-29-18(16-6-23-24-7-16)8-22-21(29)20(25-12)26-19-5-17(27-31-19)15(4)28-10-13(2)30-14(3)11-28/h5-9,13-15H,10-11H2,1-4H3,(H,23,24)(H,25,26)/t13-,14+,15-/m1/s1
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n/an/a>10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 20: 6739-43 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.140
BindingDB Entry DOI: 10.7270/Q2K074HX
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50329197
PNG
(3-((R)-1-((2S,6R)-2,6-dimethylmorpholino)ethyl)-N-...)
Show SMILES C[C@@H](N1C[C@H](C)O[C@H](C)C1)c1cc(Nc2nc(C)cn3c(cnc23)-c2cn[nH]c2)sn1 |r|
Show InChI InChI=1S/C21H26N8OS/c1-12-9-29-18(16-6-23-24-7-16)8-22-21(29)20(25-12)26-19-5-17(27-31-19)15(4)28-10-13(2)30-14(3)11-28/h5-9,13-15H,10-11H2,1-4H3,(H,23,24)(H,25,26)/t13-,14+,15-/m1/s1
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n/an/a>10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cMET


Bioorg Med Chem Lett 20: 6739-43 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.140
BindingDB Entry DOI: 10.7270/Q2K074HX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50329197
PNG
(3-((R)-1-((2S,6R)-2,6-dimethylmorpholino)ethyl)-N-...)
Show SMILES C[C@@H](N1C[C@H](C)O[C@H](C)C1)c1cc(Nc2nc(C)cn3c(cnc23)-c2cn[nH]c2)sn1 |r|
Show InChI InChI=1S/C21H26N8OS/c1-12-9-29-18(16-6-23-24-7-16)8-22-21(29)20(25-12)26-19-5-17(27-31-19)15(4)28-10-13(2)30-14(3)11-28/h5-9,13-15H,10-11H2,1-4H3,(H,23,24)(H,25,26)/t13-,14+,15-/m1/s1
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n/an/a>10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JAK2


Bioorg Med Chem Lett 20: 6739-43 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.140
BindingDB Entry DOI: 10.7270/Q2K074HX
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50329197
PNG
(3-((R)-1-((2S,6R)-2,6-dimethylmorpholino)ethyl)-N-...)
Show SMILES C[C@@H](N1C[C@H](C)O[C@H](C)C1)c1cc(Nc2nc(C)cn3c(cnc23)-c2cn[nH]c2)sn1 |r|
Show InChI InChI=1S/C21H26N8OS/c1-12-9-29-18(16-6-23-24-7-16)8-22-21(29)20(25-12)26-19-5-17(27-31-19)15(4)28-10-13(2)30-14(3)11-28/h5-9,13-15H,10-11H2,1-4H3,(H,23,24)(H,25,26)/t13-,14+,15-/m1/s1
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n/an/a>10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of AKT1


Bioorg Med Chem Lett 20: 6739-43 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.140
BindingDB Entry DOI: 10.7270/Q2K074HX
More data for this
Ligand-Target Pair
CaM kinase IV


(Homo sapiens (Human))
BDBM50329197
PNG
(3-((R)-1-((2S,6R)-2,6-dimethylmorpholino)ethyl)-N-...)
Show SMILES C[C@@H](N1C[C@H](C)O[C@H](C)C1)c1cc(Nc2nc(C)cn3c(cnc23)-c2cn[nH]c2)sn1 |r|
Show InChI InChI=1S/C21H26N8OS/c1-12-9-29-18(16-6-23-24-7-16)8-22-21(29)20(25-12)26-19-5-17(27-31-19)15(4)28-10-13(2)30-14(3)11-28/h5-9,13-15H,10-11H2,1-4H3,(H,23,24)(H,25,26)/t13-,14+,15-/m1/s1
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n/an/a>10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Camk4


Bioorg Med Chem Lett 20: 6739-43 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.140
BindingDB Entry DOI: 10.7270/Q2K074HX
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50329198
PNG
(2-(ethyl((5-(6-methyl-3-(1H-pyrazol-4-yl)imidazo[1...)
Show SMILES CCN(Cc1cc(Nc2nc(C)cn3c(cnc23)-c2cn[nH]c2)sn1)C(C)(C)CO
Show InChI InChI=1S/C20H26N8OS/c1-5-27(20(3,4)12-29)11-15-6-17(30-26-15)25-18-19-21-9-16(14-7-22-23-8-14)28(19)10-13(2)24-18/h6-10,29H,5,11-12H2,1-4H3,(H,22,23)(H,24,25)
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n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1


Bioorg Med Chem Lett 20: 6739-43 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.140
BindingDB Entry DOI: 10.7270/Q2K074HX
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50306888
PNG
(4,6-dimethoxy-3-methyl-1H-pyrazolo[3,4-b]quinoline...)
Show SMILES COc1ccc2nc3[nH]nc(C)c3c(OC)c2c1
Show InChI InChI=1S/C13H13N3O2/c1-7-11-12(18-3)9-6-8(17-2)4-5-10(9)14-13(11)16-15-7/h4-6H,1-3H3,(H,14,15,16)
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n/an/a 20n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 20: 1384-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.007
BindingDB Entry DOI: 10.7270/Q2QF8TTB
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50306874
PNG
(8-Hydroxy-6H-benzo[f][1,3]dioxolo[4',5':4,5]benzo[...)
Show SMILES Oc1cccc2c1cc1NC(=O)c3cc4OCOc4c2c13
Show InChI InChI=1S/C16H9NO4/c18-11-3-1-2-7-8(11)4-10-13-9(16(19)17-10)5-12-15(14(7)13)21-6-20-12/h1-5,18H,6H2,(H,17,19)
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n/an/a 35n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 20: 1384-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.007
BindingDB Entry DOI: 10.7270/Q2QF8TTB
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50329201
PNG
(3-((2,2-dimethylpiperidin-1-yl)methyl)-N-(6-methyl...)
Show SMILES Cc1cn2c(cnc2c(Nc2cc(CN3CCCCC3(C)C)ns2)n1)-c1cn[nH]c1
Show InChI InChI=1S/C21H26N8S/c1-14-12-29-17(15-9-23-24-10-15)11-22-20(29)19(25-14)26-18-8-16(27-30-18)13-28-7-5-4-6-21(28,2)3/h8-12H,4-7,13H2,1-3H3,(H,23,24)(H,25,26)
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n/an/a 45n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of LCK


Bioorg Med Chem Lett 20: 6739-43 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.140
BindingDB Entry DOI: 10.7270/Q2K074HX
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50329196
PNG
(3-(1-((2S,6R)-2,6-dimethylmorpholino)cyclopropyl)-...)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)C1(CC1)c1cc(Nc2nc(C)cn3c(cnc23)-c2cn[nH]c2)sn1 |r|
Show InChI InChI=1S/C22H26N8OS/c1-13-10-30-17(16-7-24-25-8-16)9-23-21(30)20(26-13)27-19-6-18(28-32-19)22(4-5-22)29-11-14(2)31-15(3)12-29/h6-10,14-15H,4-5,11-12H2,1-3H3,(H,24,25)(H,26,27)/t14-,15+
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n/an/a 45n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


Bioorg Med Chem Lett 20: 6739-43 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.140
BindingDB Entry DOI: 10.7270/Q2K074HX
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50329196
PNG
(3-(1-((2S,6R)-2,6-dimethylmorpholino)cyclopropyl)-...)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)C1(CC1)c1cc(Nc2nc(C)cn3c(cnc23)-c2cn[nH]c2)sn1 |r|
Show InChI InChI=1S/C22H26N8OS/c1-13-10-30-17(16-7-24-25-8-16)9-23-21(30)20(26-13)27-19-6-18(28-32-19)22(4-5-22)29-11-14(2)31-15(3)12-29/h6-10,14-15H,4-5,11-12H2,1-3H3,(H,24,25)(H,26,27)/t14-,15+
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n/an/a 50n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Aurora B


Bioorg Med Chem Lett 20: 6739-43 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.140
BindingDB Entry DOI: 10.7270/Q2K074HX
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50197834
PNG
(2,9-dihydroxy-1-methoxydibenzo[cd,f]indol-4(5H)-on...)
Show SMILES COc1c(O)cc2C(=O)Nc3cc4ccc(O)cc4c1c23
Show InChI InChI=1S/C16H11NO4/c1-21-15-12(19)6-10-13-11(17-16(10)20)4-7-2-3-8(18)5-9(7)14(13)15/h2-6,18-19H,1H3,(H,17,20)
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n/an/a 140n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 20: 1384-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.007
BindingDB Entry DOI: 10.7270/Q2QF8TTB
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50329197
PNG
(3-((R)-1-((2S,6R)-2,6-dimethylmorpholino)ethyl)-N-...)
Show SMILES C[C@@H](N1C[C@H](C)O[C@H](C)C1)c1cc(Nc2nc(C)cn3c(cnc23)-c2cn[nH]c2)sn1 |r|
Show InChI InChI=1S/C21H26N8OS/c1-12-9-29-18(16-6-23-24-7-16)8-22-21(29)20(25-12)26-19-5-17(27-31-19)15(4)28-10-13(2)30-14(3)11-28/h5-9,13-15H,10-11H2,1-4H3,(H,23,24)(H,25,26)/t13-,14+,15-/m1/s1
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n/an/a 140n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1


Bioorg Med Chem Lett 20: 6739-43 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.140
BindingDB Entry DOI: 10.7270/Q2K074HX
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM50329198
PNG
(2-(ethyl((5-(6-methyl-3-(1H-pyrazol-4-yl)imidazo[1...)
Show SMILES CCN(Cc1cc(Nc2nc(C)cn3c(cnc23)-c2cn[nH]c2)sn1)C(C)(C)CO
Show InChI InChI=1S/C20H26N8OS/c1-5-27(20(3,4)12-29)11-15-6-17(30-26-15)25-18-19-21-9-16(14-7-22-23-8-14)28(19)10-13(2)24-18/h6-10,29H,5,11-12H2,1-4H3,(H,22,23)(H,24,25)
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n/an/a 180n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of RSK2


Bioorg Med Chem Lett 20: 6739-43 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.140
BindingDB Entry DOI: 10.7270/Q2K074HX
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50197834
PNG
(2,9-dihydroxy-1-methoxydibenzo[cd,f]indol-4(5H)-on...)
Show SMILES COc1c(O)cc2C(=O)Nc3cc4ccc(O)cc4c1c23
Show InChI InChI=1S/C16H11NO4/c1-21-15-12(19)6-10-13-11(17-16(10)20)4-7-2-3-8(18)5-9(7)14(13)15/h2-6,18-19H,1H3,(H,17,20)
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n/an/a 200n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CDC2


Bioorg Med Chem Lett 20: 1384-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.007
BindingDB Entry DOI: 10.7270/Q2QF8TTB
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50306888
PNG
(4,6-dimethoxy-3-methyl-1H-pyrazolo[3,4-b]quinoline...)
Show SMILES COc1ccc2nc3[nH]nc(C)c3c(OC)c2c1
Show InChI InChI=1S/C13H13N3O2/c1-7-11-12(18-3)9-6-8(17-2)4-5-10(9)14-13(11)16-15-7/h4-6H,1-3H3,(H,14,15,16)
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n/an/a 200n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CDC2


Bioorg Med Chem Lett 20: 1384-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.007
BindingDB Entry DOI: 10.7270/Q2QF8TTB
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50306874
PNG
(8-Hydroxy-6H-benzo[f][1,3]dioxolo[4',5':4,5]benzo[...)
Show SMILES Oc1cccc2c1cc1NC(=O)c3cc4OCOc4c2c13
Show InChI InChI=1S/C16H9NO4/c18-11-3-1-2-7-8(11)4-10-13-9(16(19)17-10)5-12-15(14(7)13)21-6-20-12/h1-5,18H,6H2,(H,17,19)
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n/an/a 214n/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CDC2


Bioorg Med Chem Lett 20: 1384-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.007
BindingDB Entry DOI: 10.7270/Q2QF8TTB
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))
BDBM50329197
PNG
(3-((R)-1-((2S,6R)-2,6-dimethylmorpholino)ethyl)-N-...)
Show SMILES C[C@@H](N1C[C@H](C)O[C@H](C)C1)c1cc(Nc2nc(C)cn3c(cnc23)-c2cn[nH]c2)sn1 |r|
Show InChI InChI=1S/C21H26N8OS/c1-12-9-29-18(16-6-23-24-7-16)8-22-21(29)20(25-12)26-19-5-17(27-31-19)15(4)28-10-13(2)30-14(3)11-28/h5-9,13-15H,10-11H2,1-4H3,(H,23,24)(H,25,26)/t13-,14+,15-/m1/s1
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n/an/a 330n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of RSK2


Bioorg Med Chem Lett 20: 6739-43 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.140
BindingDB Entry DOI: 10.7270/Q2K074HX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50329200
PNG
(3-((3,3-dimethylmorpholino)methyl)-N-(6-methyl-3-(...)
Show SMILES Cc1cn2c(cnc2c(Nc2cc(CN3CCOCC3(C)C)ns2)n1)-c1cn[nH]c1
Show InChI InChI=1S/C20H24N8OS/c1-13-10-28-16(14-7-22-23-8-14)9-21-19(28)18(24-13)25-17-6-15(26-30-17)11-27-4-5-29-12-20(27,2)3/h6-10H,4-5,11-12H2,1-3H3,(H,22,23)(H,24,25)
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n/an/a 384n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of LCK


Bioorg Med Chem Lett 20: 6739-43 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.140
BindingDB Entry DOI: 10.7270/Q2K074HX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50329197
PNG
(3-((R)-1-((2S,6R)-2,6-dimethylmorpholino)ethyl)-N-...)
Show SMILES C[C@@H](N1C[C@H](C)O[C@H](C)C1)c1cc(Nc2nc(C)cn3c(cnc23)-c2cn[nH]c2)sn1 |r|
Show InChI InChI=1S/C21H26N8OS/c1-12-9-29-18(16-6-23-24-7-16)8-22-21(29)20(25-12)26-19-5-17(27-31-19)15(4)28-10-13(2)30-14(3)11-28/h5-9,13-15H,10-11H2,1-4H3,(H,23,24)(H,25,26)/t13-,14+,15-/m1/s1
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n/an/a 510n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of LCK


Bioorg Med Chem Lett 20: 6739-43 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.140
BindingDB Entry DOI: 10.7270/Q2K074HX
More data for this
Ligand-Target Pair
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