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PubMed code 23063403

Compile data set for download or QSAR
Found 21 hits of Enzyme Inhibition Constant Data   
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
Calcium-dependent protein kinase 4


(Plasmodium falciparum (isolate 3D7))		BDBM50383381
PNG
(CHEMBL2030554 | CHEMBL2070050 | US10544104, Compou...)
Show SMILES CCOc1ccc2cc(ccc2c1)-c1nn(CC2CCNCC2)c2ncnc(N)c12
Show InChI InChI=1S/C23H26N6O/c1-2-30-19-6-5-16-11-18(4-3-17(16)12-19)21-20-22(24)26-14-27-23(20)29(28-21)13-15-7-9-25-10-8-15/h3-6,11-12,14-15,25H,2,7-10,13H2,1H3,(H2,24,26,27)
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n/an/a 4n/an/an/an/an/an/a



Montclair State University

Curated by ChEMBL


Assay Description
Inhibition of CDPK4 in Plasmodium falciparum 3D7 microgametes

Bioorg Med Chem Lett 22: 6788-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.044
BindingDB Entry DOI: 10.7270/Q26H4JJZ
More data for this
Ligand-Target Pair
Cell division related protein kinase 2


(Leishmania major)		BDBM50397589
PNG
(CHEMBL2171517)
Show SMILES Cc1cc(C)cc(c1)-c1ccc2nc(NC(=O)C3CCCCCC3)n(C)c2c1
Show InChI InChI=1S/C24H29N3O/c1-16-12-17(2)14-20(13-16)19-10-11-21-22(15-19)27(3)24(25-21)26-23(28)18-8-6-4-5-7-9-18/h10-15,18H,4-9H2,1-3H3,(H,25,26,28)
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n/an/a 5n/an/an/an/an/an/a



Montclair State University

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major CRK3 expressed in Escherichia coli BL21 (DE3) using 5FAM-GGGRSPGRRRRK-OH as substrate after 60 mins by IMAP assay

Bioorg Med Chem Lett 22: 6788-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.044
BindingDB Entry DOI: 10.7270/Q26H4JJZ
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50168171
PNG
(4-(2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1...)
Show SMILES CN1CCC(CC1)c1cc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H22FN3/c1-25-12-8-16(9-13-25)20-14-19(15-6-10-23-11-7-15)21(24-20)17-2-4-18(22)5-3-17/h2-7,10-11,14,16,24H,8-9,12-13H2,1H3
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n/an/a 8n/an/an/an/an/an/a



Montclair State University

Curated by ChEMBL


Assay Description
Inhibition of PKG in Plasmodium falciparum 3D7 microgametes

Bioorg Med Chem Lett 22: 6788-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.044
BindingDB Entry DOI: 10.7270/Q26H4JJZ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))		BDBM92862
PNG
(US9284315, BEZ-235 | mTOR Inhibitor, BEZ235)
Show SMILES Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cnc2ccccc2c1
Show InChI InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
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n/an/a<10n/an/an/an/an/an/a



Montclair State University

Curated by ChEMBL


Assay Description
Inhibition of mTOR

Bioorg Med Chem Lett 22: 6788-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.044
BindingDB Entry DOI: 10.7270/Q26H4JJZ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM92862
PNG
(US9284315, BEZ-235 | mTOR Inhibitor, BEZ235)
Show SMILES Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cnc2ccccc2c1
Show InChI InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
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n/an/a<10n/an/an/an/an/an/a



Montclair State University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha

Bioorg Med Chem Lett 22: 6788-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.044
BindingDB Entry DOI: 10.7270/Q26H4JJZ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM92862
PNG
(US9284315, BEZ-235 | mTOR Inhibitor, BEZ235)
Show SMILES Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cnc2ccccc2c1
Show InChI InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
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n/an/a<10n/an/an/an/an/an/a



Montclair State University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta

Bioorg Med Chem Lett 22: 6788-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.044
BindingDB Entry DOI: 10.7270/Q26H4JJZ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))		BDBM92862
PNG
(US9284315, BEZ-235 | mTOR Inhibitor, BEZ235)
Show SMILES Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cnc2ccccc2c1
Show InChI InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
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n/an/a<10n/an/an/an/an/an/a



Montclair State University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kbeta

Bioorg Med Chem Lett 22: 6788-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.044
BindingDB Entry DOI: 10.7270/Q26H4JJZ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))		BDBM92862
PNG
(US9284315, BEZ-235 | mTOR Inhibitor, BEZ235)
Show SMILES Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cnc2ccccc2c1
Show InChI InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
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n/an/a<10n/an/an/an/an/an/a



Montclair State University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma

Bioorg Med Chem Lett 22: 6788-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.044
BindingDB Entry DOI: 10.7270/Q26H4JJZ
More data for this
Ligand-Target Pair
Cell division related protein kinase 2


(Leishmania major)		BDBM50397590
PNG
(CHEMBL2171516)
Show SMILES Cc1cc(C)cc(c1)-c1ccc2nc(NC(=O)C3CCCCC3)nn2c1
Show InChI InChI=1S/C21H24N4O/c1-14-10-15(2)12-18(11-14)17-8-9-19-22-21(24-25(19)13-17)23-20(26)16-6-4-3-5-7-16/h8-13,16H,3-7H2,1-2H3,(H,23,24,26)
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n/an/a 20n/an/an/an/an/an/a



Montclair State University

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major CRK3 expressed in Escherichia coli BL21 (DE3) using 5FAM-GGGRSPGRRRRK-OH as substrate after 60 mins by IMAP assay

Bioorg Med Chem Lett 22: 6788-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.044
BindingDB Entry DOI: 10.7270/Q26H4JJZ
More data for this
Ligand-Target Pair
Cell division related protein kinase 2


(Leishmania major)		BDBM50397588
PNG
(CHEMBL2171518)
Show SMILES Cc1cccc(c1)-c1ccc2nc(NC(=O)C3CCCCC3)nn2c1
Show InChI InChI=1S/C20H22N4O/c1-14-6-5-9-16(12-14)17-10-11-18-21-20(23-24(18)13-17)22-19(25)15-7-3-2-4-8-15/h5-6,9-13,15H,2-4,7-8H2,1H3,(H,22,23,25)
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n/an/a 60n/an/an/an/an/an/a



Montclair State University

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major CRK3 expressed in Escherichia coli BL21 (DE3) using 5FAM-GGGRSPGRRRRK-OH as substrate after 60 mins by IMAP assay

Bioorg Med Chem Lett 22: 6788-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.044
BindingDB Entry DOI: 10.7270/Q26H4JJZ
More data for this
Ligand-Target Pair
Calcium-dependent protein kinase 4


(Plasmodium falciparum (isolate 3D7))		BDBM50345704
PNG
(1-(tert-butyl)-3-(naphthalen-2-yl)-1H-pyrazolo[3,4...)
Show SMILES CC(C)(C)n1nc(-c2ccc3ccccc3c2)c2c(N)ncnc12
Show InChI InChI=1S/C19H19N5/c1-19(2,3)24-18-15(17(20)21-11-22-18)16(23-24)14-9-8-12-6-4-5-7-13(12)10-14/h4-11H,1-3H3,(H2,20,21,22)
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n/an/a 177n/an/an/an/an/an/a



Montclair State University

Curated by ChEMBL


Assay Description
Inhibition of CDPK4 in Plasmodium falciparum 3D7 microgametes

Bioorg Med Chem Lett 22: 6788-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.044
BindingDB Entry DOI: 10.7270/Q26H4JJZ
More data for this
Ligand-Target Pair
Cell division related protein kinase 2


(Leishmania major)		BDBM50397592
PNG
(CHEMBL2171514)
Show SMILES COc1cc(ccc1O)-c1ccc2nc(NC(=O)C3CCCCC3)nn2c1
Show InChI InChI=1S/C20H22N4O3/c1-27-17-11-14(7-9-16(17)25)15-8-10-18-21-20(23-24(18)12-15)22-19(26)13-5-3-2-4-6-13/h7-13,25H,2-6H2,1H3,(H,22,23,26)
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n/an/a 240n/an/an/an/an/an/a



Montclair State University

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major CRK3 expressed in Escherichia coli BL21 (DE3) using 5FAM-GGGRSPGRRRRK-OH as substrate after 60 mins by IMAP assay

Bioorg Med Chem Lett 22: 6788-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.044
BindingDB Entry DOI: 10.7270/Q26H4JJZ
More data for this
Ligand-Target Pair
Cell division related protein kinase 2


(Leishmania major)		BDBM50397593
PNG
(CHEMBL2171513)
Show SMILES CC(=O)c1cccc(c1)-c1cnn2ccc(Nc3ccc(cc3)N3CCOCC3)nc12
Show InChI InChI=1S/C24H23N5O2/c1-17(30)18-3-2-4-19(15-18)22-16-25-29-10-9-23(27-24(22)29)26-20-5-7-21(8-6-20)28-11-13-31-14-12-28/h2-10,15-16H,11-14H2,1H3,(H,26,27)
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n/an/a 260n/an/an/an/an/an/a



Montclair State University

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major CRK3 expressed in Escherichia coli BL21 (DE3) using 5FAM-GGGRSPGRRRRK-OH as substrate after 60 mins by IMAP assay

Bioorg Med Chem Lett 22: 6788-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.044
BindingDB Entry DOI: 10.7270/Q26H4JJZ
More data for this
Ligand-Target Pair
Cell division related protein kinase 2


(Leishmania major)		BDBM50397591
PNG
(CHEMBL2171515)
Show SMILES CCN(Cc1ccc(\C=C2/C(=O)Nc3ccccc23)o1)S(C)(=O)=O
Show InChI InChI=1S/C17H18N2O4S/c1-3-19(24(2,21)22)11-13-9-8-12(23-13)10-15-14-6-4-5-7-16(14)18-17(15)20/h4-10H,3,11H2,1-2H3,(H,18,20)/b15-10-
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n/an/a 510n/an/an/an/an/an/a



Montclair State University

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major CRK3 expressed in Escherichia coli BL21 (DE3) using 5FAM-GGGRSPGRRRRK-OH as substrate after 60 mins by IMAP assay

Bioorg Med Chem Lett 22: 6788-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.044
BindingDB Entry DOI: 10.7270/Q26H4JJZ
More data for this
Ligand-Target Pair
Cell division related protein kinase 2


(Leishmania major)		BDBM47658
PNG
(1-(4-methylphenyl)-3-(2-pyridin-3-ylpyrimidin-4-yl...)
Show SMILES Cc1ccc(NC(=O)Nc2ccnc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C17H15N5O/c1-12-4-6-14(7-5-12)20-17(23)22-15-8-10-19-16(21-15)13-3-2-9-18-11-13/h2-11H,1H3,(H2,19,20,21,22,23)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Montclair State University

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major CRK3 expressed in Escherichia coli BL21 (DE3) using 5FAM-GGGRSPGRRRRK-OH as substrate after 60 mins by IMAP assay

Bioorg Med Chem Lett 22: 6788-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.044
BindingDB Entry DOI: 10.7270/Q26H4JJZ
More data for this
Ligand-Target Pair
Cell division related protein kinase 2


(Leishmania major)		BDBM50397595
PNG
(CHEMBL2171512)
Show SMILES COc1ccc(cc1)-n1nnc2c(nc(CC3CCCCC3)nc12)N1CCCC(O)C1
Show InChI InChI=1S/C23H30N6O2/c1-31-19-11-9-17(10-12-19)29-23-21(26-27-29)22(28-13-5-8-18(30)15-28)24-20(25-23)14-16-6-3-2-4-7-16/h9-12,16,18,30H,2-8,13-15H2,1H3
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n/an/a 5.30E+3n/an/an/an/an/an/a



Montclair State University

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major CRK3 expressed in Escherichia coli BL21 (DE3) using 5FAM-GGGRSPGRRRRK-OH as substrate after 60 mins by IMAP assay

Bioorg Med Chem Lett 22: 6788-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.044
BindingDB Entry DOI: 10.7270/Q26H4JJZ
More data for this
Ligand-Target Pair
Cell division related protein kinase 2


(Leishmania major)		BDBM78336
PNG
((6E)-6-[4-(3-pyridinylmethylamino)-1H-quinazolin-2...)
Show SMILES Oc1ccccc1-c1nc(NCc2cccnc2)c2ccccc2n1
Show InChI InChI=1S/C20H16N4O/c25-18-10-4-2-8-16(18)20-23-17-9-3-1-7-15(17)19(24-20)22-13-14-6-5-11-21-12-14/h1-12,25H,13H2,(H,22,23,24)
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n/an/a 1.10E+4n/an/an/an/an/an/a



Montclair State University

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major CRK3 expressed in Escherichia coli BL21 (DE3) using 5FAM-GGGRSPGRRRRK-OH as substrate after 60 mins by IMAP assay

Bioorg Med Chem Lett 22: 6788-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.044
BindingDB Entry DOI: 10.7270/Q26H4JJZ
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM50321461
PNG
(2-bromo-N-(2,5-dichlorothiophen-3-ylsulfonyl)-N-ph...)
Show SMILES Clc1cc(c(Cl)s1)S(=O)(=O)N(C(=O)CBr)c1ccccc1
Show InChI InChI=1S/C12H8BrCl2NO3S2/c13-7-11(17)16(8-4-2-1-3-5-8)21(18,19)9-6-10(14)20-12(9)15/h1-6H,7H2
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n/an/a>2.00E+4n/an/an/an/an/an/a



Montclair State University

Curated by ChEMBL


Assay Description
Inhibition of human CDK2

Bioorg Med Chem Lett 22: 6788-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.044
BindingDB Entry DOI: 10.7270/Q26H4JJZ
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))		BDBM50321461
PNG
(2-bromo-N-(2,5-dichlorothiophen-3-ylsulfonyl)-N-ph...)
Show SMILES Clc1cc(c(Cl)s1)S(=O)(=O)N(C(=O)CBr)c1ccccc1
Show InChI InChI=1S/C12H8BrCl2NO3S2/c13-7-11(17)16(8-4-2-1-3-5-8)21(18,19)9-6-10(14)20-12(9)15/h1-6H,7H2
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n/an/a>2.00E+4n/an/an/an/an/an/a



Montclair State University

Curated by ChEMBL


Assay Description
Inhibition of human CDK1

Bioorg Med Chem Lett 22: 6788-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.044
BindingDB Entry DOI: 10.7270/Q26H4JJZ
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 7


(Homo sapiens (Human))		BDBM50321461
PNG
(2-bromo-N-(2,5-dichlorothiophen-3-ylsulfonyl)-N-ph...)
Show SMILES Clc1cc(c(Cl)s1)S(=O)(=O)N(C(=O)CBr)c1ccccc1
Show InChI InChI=1S/C12H8BrCl2NO3S2/c13-7-11(17)16(8-4-2-1-3-5-8)21(18,19)9-6-10(14)20-12(9)15/h1-6H,7H2
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n/an/a>2.00E+4n/an/an/an/an/an/a



Montclair State University

Curated by ChEMBL


Assay Description
Inhibition of human CDK7

Bioorg Med Chem Lett 22: 6788-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.044
BindingDB Entry DOI: 10.7270/Q26H4JJZ
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 6


(Homo sapiens (Human))		BDBM50321461
PNG
(2-bromo-N-(2,5-dichlorothiophen-3-ylsulfonyl)-N-ph...)
Show SMILES Clc1cc(c(Cl)s1)S(=O)(=O)N(C(=O)CBr)c1ccccc1
Show InChI InChI=1S/C12H8BrCl2NO3S2/c13-7-11(17)16(8-4-2-1-3-5-8)21(18,19)9-6-10(14)20-12(9)15/h1-6H,7H2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



Montclair State University

Curated by ChEMBL


Assay Description
Inhibition of human CDK6

Bioorg Med Chem Lett 22: 6788-93 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.044
BindingDB Entry DOI: 10.7270/Q26H4JJZ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%