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Compile Data Set for Download or QSAR

Found 1101 hits with Last Name = 'lobell' and Initial = 'rb'   
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
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50302101
PNG
(3-(2-(2-ethyl-2-phenylhydrazinyl)-3,4-dioxocyclobu...)
Show SMILES CCN(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1
Show InChI InChI=1S/C21H22N4O4/c1-4-25(13-9-6-5-7-10-13)23-17-16(19(27)20(17)28)22-15-12-8-11-14(18(15)26)21(29)24(2)3/h5-12,22-23,26H,4H2,1-3H3
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110n/an/an/an/an/an/an/an/a



WuXi PharmaTech Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]IL-8 from human CXCR2 expressed in mouse BaF3 cells by liquid scintillation counting


Bioorg Med Chem Lett 19: 5741-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.014
BindingDB Entry DOI: 10.7270/Q25H7GB8
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50302098
PNG
(3-(2-(2,2-diethylhydrazinyl)-3,4-dioxocyclobut-1-e...)
Show SMILES CCN(CC)Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O
Show InChI InChI=1S/C17H22N4O4/c1-5-21(6-2)19-13-12(15(23)16(13)24)18-11-9-7-8-10(14(11)22)17(25)20(3)4/h7-9,18-19,22H,5-6H2,1-4H3
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120n/an/an/an/an/an/an/an/a



WuXi PharmaTech Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]IL-8 from human CXCR2 expressed in mouse BaF3 cells by liquid scintillation counting


Bioorg Med Chem Lett 19: 5741-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.014
BindingDB Entry DOI: 10.7270/Q25H7GB8
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50302104
PNG
(3-(2-(2-ethyl-2-(pyridin-2-yl)hydrazinyl)-3,4-diox...)
Show SMILES CCN(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccn1
Show InChI InChI=1S/C20H21N5O4/c1-4-25(14-10-5-6-11-21-14)23-16-15(18(27)19(16)28)22-13-9-7-8-12(17(13)26)20(29)24(2)3/h5-11,22-23,26H,4H2,1-3H3
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130n/an/an/an/an/an/an/an/a



WuXi PharmaTech Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]IL-8 from human CXCR2 expressed in mouse BaF3 cells by liquid scintillation counting


Bioorg Med Chem Lett 19: 5741-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.014
BindingDB Entry DOI: 10.7270/Q25H7GB8
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50302103
PNG
(3-(2-(2-ethyl-2-(4-methoxyphenyl)hydrazinyl)-3,4-d...)
Show SMILES CCN(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(OC)cc1
Show InChI InChI=1S/C22H24N4O5/c1-5-26(13-9-11-14(31-4)12-10-13)24-18-17(20(28)21(18)29)23-16-8-6-7-15(19(16)27)22(30)25(2)3/h6-12,23-24,27H,5H2,1-4H3
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180n/an/an/an/an/an/an/an/a



WuXi PharmaTech Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]IL-8 from human CXCR2 expressed in mouse BaF3 cells by liquid scintillation counting


Bioorg Med Chem Lett 19: 5741-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.014
BindingDB Entry DOI: 10.7270/Q25H7GB8
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50302106
PNG
(3-(2-(2-ethyl-2-(4-fluorobenzoyl)hydrazinyl)-3,4-d...)
Show SMILES CCN(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C22H21FN4O5/c1-4-27(21(31)12-8-10-13(23)11-9-12)25-17-16(19(29)20(17)30)24-15-7-5-6-14(18(15)28)22(32)26(2)3/h5-11,24-25,28H,4H2,1-3H3
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260n/an/an/an/an/an/an/an/a



WuXi PharmaTech Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]IL-8 from human CXCR2 expressed in mouse BaF3 cells by liquid scintillation counting


Bioorg Med Chem Lett 19: 5741-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.014
BindingDB Entry DOI: 10.7270/Q25H7GB8
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50302100
PNG
(3-(2-(2-acetyl-2-ethylhydrazinyl)-3,4-dioxocyclobu...)
Show SMILES CCN(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)C(C)=O
Show InChI InChI=1S/C17H20N4O5/c1-5-21(9(2)22)19-13-12(15(24)16(13)25)18-11-8-6-7-10(14(11)23)17(26)20(3)4/h6-8,18-19,23H,5H2,1-4H3
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320n/an/an/an/an/an/an/an/a



WuXi PharmaTech Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]IL-8 from human CXCR2 expressed in mouse BaF3 cells by liquid scintillation counting


Bioorg Med Chem Lett 19: 5741-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.014
BindingDB Entry DOI: 10.7270/Q25H7GB8
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50302102
PNG
(3-(2-(2-ethyl-2-(4-fluorophenyl)hydrazinyl)-3,4-di...)
Show SMILES CCN(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(F)cc1
Show InChI InChI=1S/C21H21FN4O4/c1-4-26(13-10-8-12(22)9-11-13)24-17-16(19(28)20(17)29)23-15-7-5-6-14(18(15)27)21(30)25(2)3/h5-11,23-24,27H,4H2,1-3H3
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550n/an/an/an/an/an/an/an/a



WuXi PharmaTech Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]IL-8 from human CXCR2 expressed in mouse BaF3 cells by liquid scintillation counting


Bioorg Med Chem Lett 19: 5741-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.014
BindingDB Entry DOI: 10.7270/Q25H7GB8
More data for this
Ligand-Target Pair
Chemokine receptor type 1 (CXCR1)


(Homo sapiens (Human))
BDBM50302101
PNG
(3-(2-(2-ethyl-2-phenylhydrazinyl)-3,4-dioxocyclobu...)
Show SMILES CCN(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1
Show InChI InChI=1S/C21H22N4O4/c1-4-25(13-9-6-5-7-10-13)23-17-16(19(27)20(17)28)22-15-12-8-11-14(18(15)26)21(29)24(2)3/h5-12,22-23,26H,4H2,1-3H3
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4.10E+3n/an/an/an/an/an/an/an/a



WuXi PharmaTech Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]IL-8 from human CXCR1 expressed in mouse BaF3 cells by liquid scintillation counting


Bioorg Med Chem Lett 19: 5741-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.014
BindingDB Entry DOI: 10.7270/Q25H7GB8
More data for this
Ligand-Target Pair
Chemokine receptor type 1 (CXCR1)


(Homo sapiens (Human))
BDBM50302104
PNG
(3-(2-(2-ethyl-2-(pyridin-2-yl)hydrazinyl)-3,4-diox...)
Show SMILES CCN(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccn1
Show InChI InChI=1S/C20H21N5O4/c1-4-25(14-10-5-6-11-21-14)23-16-15(18(27)19(16)28)22-13-9-7-8-12(17(13)26)20(29)24(2)3/h5-11,22-23,26H,4H2,1-3H3
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5.20E+3n/an/an/an/an/an/an/an/a



WuXi PharmaTech Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]IL-8 from human CXCR1 expressed in mouse BaF3 cells by liquid scintillation counting


Bioorg Med Chem Lett 19: 5741-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.014
BindingDB Entry DOI: 10.7270/Q25H7GB8
More data for this
Ligand-Target Pair
Chemokine receptor type 1 (CXCR1)


(Homo sapiens (Human))
BDBM50302103
PNG
(3-(2-(2-ethyl-2-(4-methoxyphenyl)hydrazinyl)-3,4-d...)
Show SMILES CCN(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(OC)cc1
Show InChI InChI=1S/C22H24N4O5/c1-5-26(13-9-11-14(31-4)12-10-13)24-18-17(20(28)21(18)29)23-16-8-6-7-15(19(16)27)22(30)25(2)3/h6-12,23-24,27H,5H2,1-4H3
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6.50E+3n/an/an/an/an/an/an/an/a



WuXi PharmaTech Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]IL-8 from human CXCR1 expressed in mouse BaF3 cells by liquid scintillation counting


Bioorg Med Chem Lett 19: 5741-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.014
BindingDB Entry DOI: 10.7270/Q25H7GB8
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50302105
PNG
(3-(2-(2-ethyl-2-(4-fluorobenzyl)hydrazinyl)-3,4-di...)
Show SMILES CCN(Cc1ccc(F)cc1)Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O
Show InChI InChI=1S/C22H23FN4O4/c1-4-27(12-13-8-10-14(23)11-9-13)25-18-17(20(29)21(18)30)24-16-7-5-6-15(19(16)28)22(31)26(2)3/h5-11,24-25,28H,4,12H2,1-3H3
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7.20E+3n/an/an/an/an/an/an/an/a



WuXi PharmaTech Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]IL-8 from human CXCR2 expressed in mouse BaF3 cells by liquid scintillation counting


Bioorg Med Chem Lett 19: 5741-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.014
BindingDB Entry DOI: 10.7270/Q25H7GB8
More data for this
Ligand-Target Pair
Chemokine receptor type 1 (CXCR1)


(Homo sapiens (Human))
BDBM50302098
PNG
(3-(2-(2,2-diethylhydrazinyl)-3,4-dioxocyclobut-1-e...)
Show SMILES CCN(CC)Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O
Show InChI InChI=1S/C17H22N4O4/c1-5-21(6-2)19-13-12(15(23)16(13)24)18-11-9-7-8-10(14(11)22)17(25)20(3)4/h7-9,18-19,22H,5-6H2,1-4H3
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9.70E+3n/an/an/an/an/an/an/an/a



WuXi PharmaTech Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]IL-8 from human CXCR1 expressed in mouse BaF3 cells by liquid scintillation counting


Bioorg Med Chem Lett 19: 5741-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.014
BindingDB Entry DOI: 10.7270/Q25H7GB8
More data for this
Ligand-Target Pair
Chemokine receptor type 1 (CXCR1)


(Homo sapiens (Human))
BDBM50302100
PNG
(3-(2-(2-acetyl-2-ethylhydrazinyl)-3,4-dioxocyclobu...)
Show SMILES CCN(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)C(C)=O
Show InChI InChI=1S/C17H20N4O5/c1-5-21(9(2)22)19-13-12(15(24)16(13)25)18-11-8-6-7-10(14(11)23)17(26)20(3)4/h6-8,18-19,23H,5H2,1-4H3
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>1.20E+4n/an/an/an/an/an/an/an/a



WuXi PharmaTech Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]IL-8 from human CXCR1 expressed in mouse BaF3 cells by liquid scintillation counting


Bioorg Med Chem Lett 19: 5741-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.014
BindingDB Entry DOI: 10.7270/Q25H7GB8
More data for this
Ligand-Target Pair
Chemokine receptor type 1 (CXCR1)


(Homo sapiens (Human))
BDBM50302105
PNG
(3-(2-(2-ethyl-2-(4-fluorobenzyl)hydrazinyl)-3,4-di...)
Show SMILES CCN(Cc1ccc(F)cc1)Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O
Show InChI InChI=1S/C22H23FN4O4/c1-4-27(12-13-8-10-14(23)11-9-13)25-18-17(20(29)21(18)30)24-16-7-5-6-15(19(16)28)22(31)26(2)3/h5-11,24-25,28H,4,12H2,1-3H3
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>1.20E+4n/an/an/an/an/an/an/an/a



WuXi PharmaTech Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]IL-8 from human CXCR1 expressed in mouse BaF3 cells by liquid scintillation counting


Bioorg Med Chem Lett 19: 5741-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.014
BindingDB Entry DOI: 10.7270/Q25H7GB8
More data for this
Ligand-Target Pair
Chemokine receptor type 1 (CXCR1)


(Homo sapiens (Human))
BDBM50302106
PNG
(3-(2-(2-ethyl-2-(4-fluorobenzoyl)hydrazinyl)-3,4-d...)
Show SMILES CCN(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C22H21FN4O5/c1-4-27(21(31)12-8-10-13(23)11-9-12)25-17-16(19(29)20(17)30)24-15-7-5-6-14(18(15)28)22(32)26(2)3/h5-11,24-25,28H,4H2,1-3H3
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>1.20E+4n/an/an/an/an/an/an/an/a



WuXi PharmaTech Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]IL-8 from human CXCR1 expressed in mouse BaF3 cells by liquid scintillation counting


Bioorg Med Chem Lett 19: 5741-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.014
BindingDB Entry DOI: 10.7270/Q25H7GB8
More data for this
Ligand-Target Pair
Chemokine receptor type 1 (CXCR1)


(Homo sapiens (Human))
BDBM50302102
PNG
(3-(2-(2-ethyl-2-(4-fluorophenyl)hydrazinyl)-3,4-di...)
Show SMILES CCN(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(F)cc1
Show InChI InChI=1S/C21H21FN4O4/c1-4-26(13-10-8-12(22)9-11-13)24-17-16(19(28)20(17)29)23-15-7-5-6-14(18(15)27)21(30)25(2)3/h5-11,23-24,27H,4H2,1-3H3
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>1.20E+4n/an/an/an/an/an/an/an/a



WuXi PharmaTech Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]IL-8 from human CXCR1 expressed in mouse BaF3 cells by liquid scintillation counting


Bioorg Med Chem Lett 19: 5741-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.014
BindingDB Entry DOI: 10.7270/Q25H7GB8
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50379643
PNG
(CHEMBL2011353)
Show SMILES CC(=O)N1CCN(CC1)c1ccnc(Nc2ncc(s2)-c2cncc(c2)C(=O)NCCN)c1
Show InChI InChI=1S/C22H26N8O2S/c1-15(31)29-6-8-30(9-7-29)18-2-4-25-20(11-18)28-22-27-14-19(33-22)16-10-17(13-24-12-16)21(32)26-5-3-23/h2,4,10-14H,3,5-9,23H2,1H3,(H,26,32)(H,25,27,28)
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n/an/a 0.0300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 by time resolved fluorescence assay


Bioorg Med Chem Lett 22: 2613-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50379642
PNG
(CHEMBL2011352)
Show SMILES CS(=O)(=O)N1CCN(CC1)c1ccnc(Nc2ncc(s2)-c2cncc(c2)C(=O)NCCN)c1
Show InChI InChI=1S/C21H26N8O3S2/c1-34(31,32)29-8-6-28(7-9-29)17-2-4-24-19(11-17)27-21-26-14-18(33-21)15-10-16(13-23-12-15)20(30)25-5-3-22/h2,4,10-14H,3,5-9,22H2,1H3,(H,25,30)(H,24,26,27)
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n/an/a 0.0300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Competitive inhibition of Chk1 in presence of higher ATP levels


Bioorg Med Chem Lett 22: 2609-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.110
BindingDB Entry DOI: 10.7270/Q22F7PFG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50379642
PNG
(CHEMBL2011352)
Show SMILES CS(=O)(=O)N1CCN(CC1)c1ccnc(Nc2ncc(s2)-c2cncc(c2)C(=O)NCCN)c1
Show InChI InChI=1S/C21H26N8O3S2/c1-34(31,32)29-8-6-28(7-9-29)17-2-4-24-19(11-17)27-21-26-14-18(33-21)15-10-16(13-23-12-15)20(30)25-5-3-22/h2,4,10-14H,3,5-9,22H2,1H3,(H,25,30)(H,24,26,27)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 by time resolved fluorescence assay


Bioorg Med Chem Lett 22: 2613-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50379643
PNG
(CHEMBL2011353)
Show SMILES CC(=O)N1CCN(CC1)c1ccnc(Nc2ncc(s2)-c2cncc(c2)C(=O)NCCN)c1
Show InChI InChI=1S/C22H26N8O2S/c1-15(31)29-6-8-30(9-7-29)18-2-4-25-20(11-18)28-22-27-14-19(33-22)16-10-17(13-24-12-16)21(32)26-5-3-23/h2,4,10-14H,3,5-9,23H2,1H3,(H,26,32)(H,25,27,28)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Competitive inhibition of Chk1 in presence of higher ATP levels


Bioorg Med Chem Lett 22: 2609-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.110
BindingDB Entry DOI: 10.7270/Q22F7PFG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50379652
PNG
(CHEMBL2013170)
Show SMILES NCNC(=O)c1cncc(c1)-c1cnc(Nc2cc(ccn2)N2CCC(F)(F)CC2)s1
Show InChI InChI=1S/C20H21F2N7OS/c21-20(22)2-5-29(6-3-20)15-1-4-25-17(8-15)28-19-26-11-16(31-19)13-7-14(10-24-9-13)18(30)27-12-23/h1,4,7-11H,2-3,5-6,12,23H2,(H,27,30)(H,25,26,28)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 by time resolved fluorescence assay


Bioorg Med Chem Lett 22: 2613-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50379763
PNG
(CHEMBL2011350)
Show SMILES NCCNC(=O)c1cncc(c1)-c1cnc(Nc2cc(ccn2)N2CCNCC2)s1
Show InChI InChI=1S/C20H24N8OS/c21-2-4-25-19(29)15-9-14(11-23-12-15)17-13-26-20(30-17)27-18-10-16(1-3-24-18)28-7-5-22-6-8-28/h1,3,9-13,22H,2,4-8,21H2,(H,25,29)(H,24,26,27)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Competitive inhibition of Chk1 in presence of higher ATP levels


Bioorg Med Chem Lett 22: 2609-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.110
BindingDB Entry DOI: 10.7270/Q22F7PFG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50379641
PNG
(CHEMBL2010809)
Show SMILES NCCNC(=O)c1cncc(c1)-c1cnc(Nc2cc(ccn2)N2CCOCC2)s1
Show InChI InChI=1S/C20H23N7O2S/c21-2-4-24-19(28)15-9-14(11-22-12-15)17-13-25-20(30-17)26-18-10-16(1-3-23-18)27-5-7-29-8-6-27/h1,3,9-13H,2,4-8,21H2,(H,24,28)(H,23,25,26)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 by time resolved fluorescence assay


Bioorg Med Chem Lett 22: 2613-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50379765
PNG
(CHEMBL2011354)
Show SMILES NCCNC(=O)c1cncc(c1)-c1cnc(Nc2cc(ccn2)N2CCC(F)(F)CC2)s1
Show InChI InChI=1S/C21H23F2N7OS/c22-21(23)2-7-30(8-3-21)16-1-5-26-18(10-16)29-20-28-13-17(32-20)14-9-15(12-25-11-14)19(31)27-6-4-24/h1,5,9-13H,2-4,6-8,24H2,(H,27,31)(H,26,28,29)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Competitive inhibition of Chk1 in presence of higher ATP levels


Bioorg Med Chem Lett 22: 2609-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.110
BindingDB Entry DOI: 10.7270/Q22F7PFG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50379641
PNG
(CHEMBL2010809)
Show SMILES NCCNC(=O)c1cncc(c1)-c1cnc(Nc2cc(ccn2)N2CCOCC2)s1
Show InChI InChI=1S/C20H23N7O2S/c21-2-4-24-19(28)15-9-14(11-22-12-15)17-13-25-20(30-17)26-18-10-16(1-3-23-18)27-5-7-29-8-6-27/h1,3,9-13H,2,4-8,21H2,(H,24,28)(H,23,25,26)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Competitive inhibition of Chk1 in presence of higher ATP levels


Bioorg Med Chem Lett 22: 2609-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.110
BindingDB Entry DOI: 10.7270/Q22F7PFG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50379651
PNG
(CHEMBL2013169)
Show SMILES NCNC(=O)c1cncc(c1)-c1cnc(Nc2cc(ccn2)N2CCC(F)CC2)s1
Show InChI InChI=1S/C20H22FN7OS/c21-15-2-5-28(6-3-15)16-1-4-24-18(8-16)27-20-25-11-17(30-20)13-7-14(10-23-9-13)19(29)26-12-22/h1,4,7-11,15H,2-3,5-6,12,22H2,(H,26,29)(H,24,25,27)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 by time resolved fluorescence assay


Bioorg Med Chem Lett 22: 2613-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.120
BindingDB Entry DOI: 10.7270/Q23B615X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50101929
PNG
(3-oxo-18-oxa-2,5,9,11-tetraazahexacyclo[17.6.2.22,...)
Show SMILES O=C1CN2CCN1c1cccc3ccc(Oc4cc(Cn5cncc5C2)ccc4C#N)cc13
Show InChI InChI=1S/C26H21N5O2/c27-12-20-5-4-18-10-25(20)33-22-7-6-19-2-1-3-24(23(19)11-22)31-9-8-29(16-26(31)32)15-21-13-28-17-30(21)14-18/h1-7,10-11,13,17H,8-9,14-16H2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Farnesyltransferase -catalyzed incorporation of [3H]-FPP into recombinant Ras-CVIM.


Bioorg Med Chem Lett 14: 639-43 (2004)


BindingDB Entry DOI: 10.7270/Q2WM1CTK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50101929
PNG
(3-oxo-18-oxa-2,5,9,11-tetraazahexacyclo[17.6.2.22,...)
Show SMILES O=C1CN2CCN1c1cccc3ccc(Oc4cc(Cn5cncc5C2)ccc4C#N)cc13
Show InChI InChI=1S/C26H21N5O2/c27-12-20-5-4-18-10-25(20)33-22-7-6-19-2-1-3-24(23(19)11-22)31-9-8-29(16-26(31)32)15-21-13-28-17-30(21)14-18/h1-7,10-11,13,17H,8-9,14-16H2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity to reduce the human farnesyltransferase catalyzed incorporation of [3H]-FPP into recombinant Ras-CVIM


Bioorg Med Chem Lett 11: 1817-21 (2001)


BindingDB Entry DOI: 10.7270/Q2R210PG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50139186
PNG
(4-allyl-23-oxo-8-oxa-1,15,17,21-tetraazapentacyclo...)
Show SMILES C=CCc1ccc2Oc3cc(Cn4cncc4CN4CCN(Cc1c2)C(=O)C4)ccc3C#N
Show InChI InChI=1S/C26H25N5O2/c1-2-3-20-6-7-24-11-22(20)15-30-9-8-29(17-26(30)32)16-23-13-28-18-31(23)14-19-4-5-21(12-27)25(10-19)33-24/h2,4-7,10-11,13,18H,1,3,8-9,14-17H2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Farnesyltransferase -catalyzed incorporation of [3H]-FPP into recombinant Ras-CVIM.


Bioorg Med Chem Lett 14: 639-43 (2004)


BindingDB Entry DOI: 10.7270/Q2WM1CTK
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT) Chain B


(Homo sapiens (Human))
BDBM50081221
PNG
(4-{5-[(S)-2-Butyl-4-(3-chloro-phenyl)-5-oxo-pipera...)
Show SMILES CCCC[C@H]1CN(C(=O)CN1Cc1cncn1Cc1ccc(cc1)C#N)c1cccc(Cl)c1
Show InChI InChI=1S/C26H28ClN5O/c1-2-3-6-24-17-32(23-7-4-5-22(27)12-23)26(33)18-30(24)16-25-14-29-19-31(25)15-21-10-8-20(13-28)9-11-21/h4-5,7-12,14,19,24H,2-3,6,15-18H2,1H3/t24-/m0/s1
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n/an/a 0.110n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-FPP incorporation into recombinant human K-Ras by Farnesyltransferase


J Med Chem 42: 3779-84 (1999)


BindingDB Entry DOI: 10.7270/Q2F47NB1
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM12133
PNG
(3-(Indol-2-yl)indazole 23 | [5-(3-{5-[(4-fluoropip...)
Show SMILES NCc1[nH]nnc1-c1ccc2c(n[nH]c2c1)-c1cc2cc(CN3CCC(F)CC3)ccc2[nH]1
Show InChI InChI=1S/C24H25FN8/c25-17-5-7-33(8-6-17)13-14-1-4-19-16(9-14)11-21(27-19)24-18-3-2-15(10-20(18)28-30-24)23-22(12-26)29-32-31-23/h1-4,9-11,17,27H,5-8,12-13,26H2,(H,28,30)(H,29,31,32)
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Merck Research Laboratories



Assay Description
Kinase activity was measured in a homogeneous assay in a 96-well format. Detection was performed by HTRF using an EuK-labelled anti-phospho(S21)-GSK3...


Bioorg Med Chem Lett 16: 6049-53 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50130373
PNG
(4-[1-Amino-1-(3-methyl-3H-imidazol-4-yl)-ethyl]-2-...)
Show SMILES CCCC[C@]1(CCCCN(C)C1=O)c1cccc(Oc2cc(ccc2C#N)[C@](C)(N)c2cncn2C)c1
Show InChI InChI=1S/C30H37N5O2/c1-5-6-14-30(15-7-8-16-34(3)28(30)36)24-10-9-11-25(17-24)37-26-18-23(13-12-22(26)19-31)29(2,32)27-20-33-21-35(27)4/h9-13,17-18,20-21H,5-8,14-16,32H2,1-4H3/t29-,30-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit recombinant human farnesyltransferase (FTase) catalyzed incorporation of [3H]FPP into recombinant Ras-CVIM.


J Med Chem 46: 2973-84 (2003)


Article DOI: 10.1021/jm020587n
BindingDB Entry DOI: 10.7270/Q26Q1Z0P
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT) Chain B


(Homo sapiens (Human))
BDBM50081212
PNG
(4-{5-[(S)-2-Butyl-5-oxo-4-(3-trifluoromethyl-pheno...)
Show SMILES CCCC[C@H]1CN(Oc2cccc(c2)C(F)(F)F)C(=O)CN1Cc1cncn1Cc1ccc(cc1)C#N
Show InChI InChI=1S/C27H28F3N5O2/c1-2-3-6-23-17-35(37-25-7-4-5-22(12-25)27(28,29)30)26(36)18-33(23)16-24-14-32-19-34(24)15-21-10-8-20(13-31)9-11-21/h4-5,7-12,14,19,23H,2-3,6,15-18H2,1H3/t23-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-FPP incorporation into recombinant human K-Ras by Farnesyltransferase


J Med Chem 42: 3779-84 (1999)


BindingDB Entry DOI: 10.7270/Q2F47NB1
More data for this
Ligand-Target Pair
Geranylgeranyl transferase type I beta subunit/Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50115916
PNG
(4-[3-(4-Cyano-benzyl)-3H-imidazol-4-ylmethyl]-pipe...)
Show SMILES FC(F)(F)Oc1ccccc1COC(=O)N1CCN(Cc2cncn2Cc2ccc(cc2)C#N)CC1
Show InChI InChI=1S/C25H24F3N5O3/c26-25(27,28)36-23-4-2-1-3-21(23)17-35-24(34)32-11-9-31(10-12-32)16-22-14-30-18-33(22)15-20-7-5-19(13-29)6-8-20/h1-8,14,18H,9-12,15-17H2
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n/an/a 0.160n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [1-3H]-GGPP incorporation into biotinylated K4B-Ras peptide by geranylgeranyl transferase in the presence of 5 mM ATP


Bioorg Med Chem Lett 12: 2027-30 (2002)


BindingDB Entry DOI: 10.7270/Q2TQ60VS
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Bos taurus (bovine))
BDBM50112379
PNG
(1-(3-Chloro-phenyl)-4-{2-[3-(2-methoxy-4'-trifluor...)
Show SMILES COc1cc(Cn2cncc2CCN2CCN(C(=O)C2)c2cccc(Cl)c2)ccc1-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C30H28ClF3N4O2/c1-40-28-15-21(5-10-27(28)22-6-8-23(9-7-22)30(32,33)34)18-37-20-35-17-26(37)11-12-36-13-14-38(29(39)19-36)25-4-2-3-24(31)16-25/h2-10,15-17,20H,11-14,18-19H2,1H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of the human Geranylgeranyl transferase type I catalyzed incorporation of [3H]-GGPP into a biotinylated peptide corresponding to the C-ter...


Bioorg Med Chem Lett 12: 1269-73 (2002)


BindingDB Entry DOI: 10.7270/Q2T72GSB
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT) Chain B


(Homo sapiens (Human))
BDBM50081215
PNG
(4-{5-[(S)-4-(3-Chloro-phenyl)-2-ethanesulfonylmeth...)
Show SMILES CCS(=O)(=O)C[C@@H]1CN(C(=O)CN1Cc1cncn1Cc1ccc(cc1)C#N)c1cccc(Cl)c1
Show InChI InChI=1S/C25H26ClN5O3S/c1-2-35(33,34)17-24-15-31(22-5-3-4-21(26)10-22)25(32)16-29(24)14-23-12-28-18-30(23)13-20-8-6-19(11-27)7-9-20/h3-10,12,18,24H,2,13-17H2,1H3/t24-/m0/s1
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n/an/a 0.180n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-FPP incorporation into recombinant human K-Ras by Farnesyltransferase


J Med Chem 42: 3779-84 (1999)


BindingDB Entry DOI: 10.7270/Q2F47NB1
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50130374
PNG
(4-[1-Amino-1-(3-methyl-3H-imidazol-4-yl)-ethyl]-2-...)
Show SMILES CN1CCCC[C@@](CCC2CC2)(c2cccc(Oc3cc(ccc3C#N)[C@](C)(N)c3cncn3C)c2)C1=O
Show InChI InChI=1S/C31H37N5O2/c1-30(33,28-20-34-21-36(28)3)24-12-11-23(19-32)27(18-24)38-26-8-6-7-25(17-26)31(15-13-22-9-10-22)14-4-5-16-35(2)29(31)37/h6-8,11-12,17-18,20-22H,4-5,9-10,13-16,33H2,1-3H3/t30-,31+/m0/s1
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n/an/a 0.180n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit recombinant human farnesyltransferase (FTase) catalyzed incorporation of [3H]FPP into recombinant Ras-CVIM.


J Med Chem 46: 2973-84 (2003)


Article DOI: 10.1021/jm020587n
BindingDB Entry DOI: 10.7270/Q26Q1Z0P
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Bos taurus (bovine))
BDBM50112387
PNG
(3-oxo-19-oxa-2,5,10,12-tetraazahexacyclo[18.6.2.22...)
Show SMILES O=C1CN2CCN1c1cccc3ccc(Oc4cc(Cn5cncc5CC2)ccc4C#N)cc13
Show InChI InChI=1S/C27H23N5O2/c28-14-21-5-4-19-12-26(21)34-23-7-6-20-2-1-3-25(24(20)13-23)32-11-10-30(17-27(32)33)9-8-22-15-29-18-31(22)16-19/h1-7,12-13,15,18H,8-11,16-17H2
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n/an/a 0.190n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of the human Geranylgeranyl transferase type I catalyzed incorporation of [3H]-GGPP into a biotinylated peptide corresponding to the C-ter...


Bioorg Med Chem Lett 12: 1269-73 (2002)


BindingDB Entry DOI: 10.7270/Q2T72GSB
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50130381
PNG
(4-[Amino-(3-methyl-3H-imidazol-4-yl)-methyl]-2-[3-...)
Show SMILES CCC1(CCCCN(C)C1=O)c1cccc(Oc2cc(ccc2C#N)C(N)c2cncn2C)c1
Show InChI InChI=1S/C27H31N5O2/c1-4-27(12-5-6-13-31(2)26(27)33)21-8-7-9-22(15-21)34-24-14-19(10-11-20(24)16-28)25(29)23-17-30-18-32(23)3/h7-11,14-15,17-18,25H,4-6,12-13,29H2,1-3H3
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n/an/a 0.190n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit recombinant human farnesyltransferase (FTase) catalyzed incorporation of [3H]FPP into recombinant Ras-CVIM.


J Med Chem 46: 2973-84 (2003)


Article DOI: 10.1021/jm020587n
BindingDB Entry DOI: 10.7270/Q26Q1Z0P
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50130365
PNG
(4-[1-Amino-1-(3-methyl-3H-imidazol-4-yl)-ethyl]-2-...)
Show SMILES CN1CCCC[C@@](CCC(F)(F)F)(c2cccc(Oc3cc(ccc3C#N)[C@](C)(N)c3cncn3C)c2)C1=O
Show InChI InChI=1S/C29H32F3N5O2/c1-27(34,25-18-35-19-37(25)3)21-10-9-20(17-33)24(16-21)39-23-8-6-7-22(15-23)28(12-13-29(30,31)32)11-4-5-14-36(2)26(28)38/h6-10,15-16,18-19H,4-5,11-14,34H2,1-3H3/t27-,28+/m0/s1
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n/an/a 0.190n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit recombinant human farnesyltransferase (FTase) catalyzed incorporation of [3H]FPP into recombinant Ras-CVIM.


J Med Chem 46: 2973-84 (2003)


Article DOI: 10.1021/jm020587n
BindingDB Entry DOI: 10.7270/Q26Q1Z0P
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM24103
PNG
(1,4-diaryl-4,5-dihydropyrazole, 25 | 1-[(4R)-4-[3-...)
Show SMILES CN(C)CCC[C@]1(CN(N=C1C(C)=O)c1cc(C)ccc1F)c1ccccc1 |r,c:9|
Show InChI InChI=1S/C23H28FN3O/c1-17-11-12-20(24)21(15-17)27-16-23(13-8-14-26(3)4,22(25-27)18(2)28)19-9-6-5-7-10-19/h5-7,9-12,15H,8,13-14,16H2,1-4H3/t23-/m0/s1
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n/an/a 0.200n/an/an/an/a7.023



Merck Research Laboratories



Assay Description
The kinesin motor domain is incubated with microtubules, 1 mM ATP (1: 1 MgCl2 : Na-ATP), and compound at 23°C in buffer. After reaction was term...


Bioorg Med Chem Lett 17: 5677-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.074
BindingDB Entry DOI: 10.7270/Q20C4T36
More data for this
Ligand-Target Pair
Geranylgeranyl transferase type I beta subunit/Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50098037
PNG
(4-[3-(4-Cyano-benzyl)-3H-imidazol-4-ylmethyl]-pipe...)
Show SMILES O=C(NC12CC3CC(CC(C3)C1)C2)N1CCN(Cc2cncn2Cc2ccc(cc2)C#N)CC1 |TLB:10:9:12:5.4.6,THB:8:9:4:7.12.6|
Show InChI InChI=1S/C27H34N6O/c28-15-20-1-3-21(4-2-20)17-33-19-29-16-25(33)18-31-5-7-32(8-6-31)26(34)30-27-12-22-9-23(13-27)11-24(10-22)14-27/h1-4,16,19,22-24H,5-14,17-18H2,(H,30,34)
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n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL




Bioorg Med Chem Lett 11: 865-9 (2001)


BindingDB Entry DOI: 10.7270/Q2F47PPX
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM12134
PNG
(2-methoxy-4-{3-[5-(piperidin-1-ylmethyl)-1H-indol-...)
Show SMILES COc1cc(ccc1O)-c1ccc2c(n[nH]c2c1)-c1cc2cc(CN3CCCCC3)ccc2[nH]1
Show InChI InChI=1S/C28H28N4O2/c1-34-27-16-20(7-10-26(27)33)19-6-8-22-24(14-19)30-31-28(22)25-15-21-13-18(5-9-23(21)29-25)17-32-11-3-2-4-12-32/h5-10,13-16,29,33H,2-4,11-12,17H2,1H3,(H,30,31)
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n/an/a 0.25n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
Kinase activity was measured in a homogeneous assay in a 96-well format. Detection was performed by HTRF using an EuK-labelled anti-phospho(S21)-GSK3...


Bioorg Med Chem Lett 16: 6049-53 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein Farnesyltransferase (PFT)


(Bos taurus (bovine))
BDBM50112387
PNG
(3-oxo-19-oxa-2,5,10,12-tetraazahexacyclo[18.6.2.22...)
Show SMILES O=C1CN2CCN1c1cccc3ccc(Oc4cc(Cn5cncc5CC2)ccc4C#N)cc13
Show InChI InChI=1S/C27H23N5O2/c28-14-21-5-4-19-12-26(21)34-23-7-6-20-2-1-3-25(24(20)13-23)32-11-10-30(17-27(32)33)9-8-22-15-29-18-31(22)16-19/h1-7,12-13,15,18H,8-11,16-17H2
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n/an/a 0.25n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Farnesyltransferase catalyzed incorporation of [3H]-FPP into recombinant Ras-CVIM.


Bioorg Med Chem Lett 12: 1269-73 (2002)


BindingDB Entry DOI: 10.7270/Q2T72GSB
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Bos taurus (bovine))
BDBM50083595
PNG
(3-[3-((R)-2-Amino-3-mercapto-propylamino)-phenoxy]...)
Show SMILES N[C@@H](CS)CNc1cccc(Oc2cccc(c2)C(O)=O)c1
Show InChI InChI=1S/C16H18N2O3S/c17-12(10-22)9-18-13-4-2-6-15(8-13)21-14-5-1-3-11(7-14)16(19)20/h1-8,12,18,22H,9-10,17H2,(H,19,20)/t12-/m1/s1
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n/an/a 0.25n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bovine Farnesyltransferase in vitro.


Bioorg Med Chem Lett 9: 3301-6 (2000)


BindingDB Entry DOI: 10.7270/Q2Q52NT7
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50139202
PNG
(4-methyl-23-oxo-8-oxa-1,15,17,21-tetraazapentacycl...)
Show SMILES Cc1ccc2Oc3cc(Cn4cncc4CN4CCN(Cc1c2)C(=O)C4)ccc3C#N
Show InChI InChI=1S/C24H23N5O2/c1-17-2-5-22-9-20(17)13-28-7-6-27(15-24(28)30)14-21-11-26-16-29(21)12-18-3-4-19(10-25)23(8-18)31-22/h2-5,8-9,11,16H,6-7,12-15H2,1H3
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n/an/a 0.260n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Farnesyltransferase -catalyzed incorporation of [3H]-FPP into recombinant Ras-CVIM.


Bioorg Med Chem Lett 14: 639-43 (2004)


BindingDB Entry DOI: 10.7270/Q2WM1CTK
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50379770
PNG
(CHEMBL2011359)
Show SMILES NCCC(=O)c1cncc(c1)-c1cnc(Nc2cc(ccn2)N2CCOCC2)s1
Show InChI InChI=1S/C20H22N6O2S/c21-3-1-17(27)14-9-15(12-22-11-14)18-13-24-20(29-18)25-19-10-16(2-4-23-19)26-5-7-28-8-6-26/h2,4,9-13H,1,3,5-8,21H2,(H,23,24,25)
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n/an/a 0.270n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Competitive inhibition of Chk1 in presence of higher ATP levels


Bioorg Med Chem Lett 22: 2609-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.110
BindingDB Entry DOI: 10.7270/Q22F7PFG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50101929
PNG
(3-oxo-18-oxa-2,5,9,11-tetraazahexacyclo[17.6.2.22,...)
Show SMILES O=C1CN2CCN1c1cccc3ccc(Oc4cc(Cn5cncc5C2)ccc4C#N)cc13
Show InChI InChI=1S/C26H21N5O2/c27-12-20-5-4-18-10-25(20)33-22-7-6-19-2-1-3-24(23(19)11-22)31-9-8-29(16-26(31)32)15-21-13-28-17-30(21)14-18/h1-7,10-11,13,17H,8-9,14-16H2
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n/an/a 0.290n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radiolabeled FTI from Farnesyltransferase in cultured Ha-ras transformed RAT1 cells.


Bioorg Med Chem Lett 14: 639-43 (2004)


BindingDB Entry DOI: 10.7270/Q2WM1CTK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50130372
PNG
(4-[1-Amino-1-(3-methyl-3H-imidazol-4-yl)-ethyl]-2-...)
Show SMILES CN1CCCC[C@@](CC2CC2)(c2cccc(Oc3cc(ccc3C#N)[C@](C)(N)c3cncn3C)c2)C1=O
Show InChI InChI=1S/C30H35N5O2/c1-29(32,27-19-33-20-35(27)3)23-12-11-22(18-31)26(16-23)37-25-8-6-7-24(15-25)30(17-21-9-10-21)13-4-5-14-34(2)28(30)36/h6-8,11-12,15-16,19-21H,4-5,9-10,13-14,17,32H2,1-3H3/t29-,30+/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit recombinant human farnesyltransferase (FTase) catalyzed incorporation of [3H]FPP into recombinant Ras-CVIM.


J Med Chem 46: 2973-84 (2003)


Article DOI: 10.1021/jm020587n
BindingDB Entry DOI: 10.7270/Q26Q1Z0P
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM12131
PNG
((5-{3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-...)
Show SMILES OCc1[nH]nnc1-c1ccc2c(n[nH]c2c1)-c1cc2cc(CN3CCCCC3)ccc2[nH]1
Show InChI InChI=1S/C24H25N7O/c32-14-22-23(29-30-27-22)16-5-6-18-20(11-16)26-28-24(18)21-12-17-10-15(4-7-19(17)25-21)13-31-8-2-1-3-9-31/h4-7,10-12,25,32H,1-3,8-9,13-14H2,(H,26,28)(H,27,29,30)
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Article
PubMed
n/an/a 0.300n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
Kinase activity was measured in a homogeneous assay in a 96-well format. Detection was performed by HTRF using an EuK-labelled anti-phospho(S21)-GSK3...


Bioorg Med Chem Lett 16: 6049-53 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.118
BindingDB Entry DOI: 10.7270/Q29P2ZVV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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