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PubMed code 17900896

Compile data set for download or QSAR
Found 44 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
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223460
PNG
(6-(3-aminopropyl)-4-(4-hydroxyphenyl)-9-(1H-pyrazo...)
Show SMILES NCCCc1cc2c(c[nH]c(=O)c2c2cc(ccc12)-c1cn[nH]c1)-c1ccc(O)cc1
Show InChI InChI=1S/C25H22N4O2/c26-9-1-2-17-11-22-23(15-3-6-19(30)7-4-15)14-27-25(31)24(22)21-10-16(5-8-20(17)21)18-12-28-29-13-18/h3-8,10-14,30H,1-2,9,26H2,(H,27,31)(H,28,29)
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223478
PNG
(6-(2-aminoethyl)-9-(1H-pyrrol-2-yl)benzo[h]isoquin...)
Show SMILES NCCc1cc2cc[nH]c(=O)c2c2cc(ccc12)-c1ccc[nH]1
Show InChI InChI=1S/C19H17N3O/c20-7-5-12-10-14-6-9-22-19(23)18(14)16-11-13(3-4-15(12)16)17-2-1-8-21-17/h1-4,6,8-11,21H,5,7,20H2,(H,22,23)
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223480
PNG
(6-(2-aminoethyl)-9-(4-(morpholinomethyl)phenyl)ben...)
Show SMILES NCCc1cc2cc[nH]c(=O)c2c2cc(ccc12)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C26H27N3O2/c27-9-7-21-15-22-8-10-28-26(30)25(22)24-16-20(5-6-23(21)24)19-3-1-18(2-4-19)17-29-11-13-31-14-12-29/h1-6,8,10,15-16H,7,9,11-14,17,27H2,(H,28,30)
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n/an/a 0.600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223454
PNG
(6-(3-aminopropyl)-4-(2-chlorophenyl)-9-(1H-pyrazol...)
Show SMILES NCCCc1cc2c(c[nH]c(=O)c2c2cc(ccc12)-c1cn[nH]c1)-c1ccccc1Cl
Show InChI InChI=1S/C25H21ClN4O/c26-23-6-2-1-5-19(23)22-14-28-25(31)24-20-10-15(17-12-29-30-13-17)7-8-18(20)16(4-3-9-27)11-21(22)24/h1-2,5-8,10-14H,3-4,9,27H2,(H,28,31)(H,29,30)
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n/an/a 0.800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223484
PNG
(6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazo...)
Show SMILES NCCCc1cc2c(c[nH]c(=O)c2c2cc(ccc12)-c1cn[nH]c1)-c1cccc(O)c1
Show InChI InChI=1S/C25H22N4O2/c26-8-2-4-17-11-22-23(16-3-1-5-19(30)9-16)14-27-25(31)24(22)21-10-15(6-7-20(17)21)18-12-28-29-13-18/h1,3,5-7,9-14,30H,2,4,8,26H2,(H,27,31)(H,28,29)
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223473
PNG
(6-(3-aminopropyl)-4-(4-chlorophenyl)-9-(1H-pyrazol...)
Show SMILES NCCCc1cc2c(c[nH]c(=O)c2c2cc(ccc12)-c1cn[nH]c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C25H21ClN4O/c26-19-6-3-15(4-7-19)23-14-28-25(31)24-21-10-16(18-12-29-30-13-18)5-8-20(21)17(2-1-9-27)11-22(23)24/h3-8,10-14H,1-2,9,27H2,(H,28,31)(H,29,30)
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n/an/a 1.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223475
PNG
(6-(3-aminopropyl)-4-(2,4-dichlorophenyl)-9-(1H-pyr...)
Show SMILES NCCCc1cc2c(c[nH]c(=O)c2c2cc(ccc12)-c1cn[nH]c1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C25H20Cl2N4O/c26-17-4-6-19(23(27)10-17)22-13-29-25(32)24-20-8-14(16-11-30-31-12-16)3-5-18(20)15(2-1-7-28)9-21(22)24/h3-6,8-13H,1-2,7,28H2,(H,29,32)(H,30,31)
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n/an/a 1.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223470
PNG
(6-(3-aminopropyl)-4-phenyl-9-(1H-pyrazol-4-yl)benz...)
Show SMILES NCCCc1cc2c(c[nH]c(=O)c2c2cc(ccc12)-c1cn[nH]c1)-c1ccccc1
Show InChI InChI=1S/C25H22N4O/c26-10-4-7-18-12-22-23(16-5-2-1-3-6-16)15-27-25(30)24(22)21-11-17(8-9-20(18)21)19-13-28-29-14-19/h1-3,5-6,8-9,11-15H,4,7,10,26H2,(H,27,30)(H,28,29)
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n/an/a 2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223485
PNG
(6-(3-aminopropyl)-N-(2-(dimethylamino)ethyl)-1-oxo...)
Show SMILES CN(C)CCNC(=O)c1ccc2c(CCCN)cc3cc[nH]c(=O)c3c2c1
Show InChI InChI=1S/C21H26N4O2/c1-25(2)11-10-24-20(26)16-5-6-17-14(4-3-8-22)12-15-7-9-23-21(27)19(15)18(17)13-16/h5-7,9,12-13H,3-4,8,10-11,22H2,1-2H3,(H,23,27)(H,24,26)
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n/an/a 2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223452
PNG
(6-(3-aminopropyl)-4-(2-hydroxyphenyl)-9-(1H-pyrazo...)
Show SMILES NCCCc1cc2c(c[nH]c(=O)c2c2cc(ccc12)-c1cn[nH]c1)-c1ccccc1O
Show InChI InChI=1S/C25H22N4O2/c26-9-3-4-16-11-21-22(19-5-1-2-6-23(19)30)14-27-25(31)24(21)20-10-15(7-8-18(16)20)17-12-28-29-13-17/h1-2,5-8,10-14,30H,3-4,9,26H2,(H,27,31)(H,28,29)
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n/an/a 2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223462
PNG
(6-(3-aminopropyl)-4-bromo-9-(1H-pyrazol-4-yl)benzo...)
Show SMILES NCCCc1cc2c(Br)c[nH]c(=O)c2c2cc(ccc12)-c1cn[nH]c1
Show InChI InChI=1S/C19H17BrN4O/c20-17-10-22-19(25)18-15-6-11(13-8-23-24-9-13)3-4-14(15)12(2-1-5-21)7-16(17)18/h3-4,6-10H,1-2,5,21H2,(H,22,25)(H,23,24)
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n/an/a 2.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223457
PNG
(6-(3-aminopropyl)-9-(1H-pyrrol-2-yl)benzo[h]isoqui...)
Show SMILES NCCCc1cc2cc[nH]c(=O)c2c2cc(ccc12)-c1ccc[nH]1
Show InChI InChI=1S/C20H19N3O/c21-8-1-3-13-11-15-7-10-23-20(24)19(15)17-12-14(5-6-16(13)17)18-4-2-9-22-18/h2,4-7,9-12,22H,1,3,8,21H2,(H,23,24)
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n/an/a 2.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223466
PNG
(6-(2-aminoethyl)-9-(1H-pyrazol-5-yl)benzo[h]isoqui...)
Show SMILES NCCc1cc2cc[nH]c(=O)c2c2cc(ccc12)-c1ccn[nH]1
Show InChI InChI=1S/C18H16N4O/c19-6-3-11-9-13-4-7-20-18(23)17(13)15-10-12(1-2-14(11)15)16-5-8-21-22-16/h1-2,4-5,7-10H,3,6,19H2,(H,20,23)(H,21,22)
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n/an/a 2.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223490
PNG
(6-(3-aminopropyl)-4-(2-fluorophenyl)-9-(1H-pyrazol...)
Show SMILES NCCCc1cc2c(c[nH]c(=O)c2c2cc(ccc12)-c1cn[nH]c1)-c1ccccc1F
Show InChI InChI=1S/C25H21FN4O/c26-23-6-2-1-5-19(23)22-14-28-25(31)24-20-10-15(17-12-29-30-13-17)7-8-18(20)16(4-3-9-27)11-21(22)24/h1-2,5-8,10-14H,3-4,9,27H2,(H,28,31)(H,29,30)
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n/an/a 2.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223488
PNG
(6-(2-aminoethyl)-9-bromobenzo[h]isoquinolin-1(2H)-...)
Show SMILES NCCc1cc2cc[nH]c(=O)c2c2cc(Br)ccc12
Show InChI InChI=1S/C15H13BrN2O/c16-11-1-2-12-9(3-5-17)7-10-4-6-18-15(19)14(10)13(12)8-11/h1-2,4,6-8H,3,5,17H2,(H,18,19)
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n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223486
PNG
(6-(2-aminoethyl)-9-(1H-pyrazol-4-yl)benzo[h]isoqui...)
Show SMILES NCCc1cc2cc[nH]c(=O)c2c2cc(ccc12)-c1cn[nH]c1
Show InChI InChI=1S/C18H16N4O/c19-5-3-12-7-13-4-6-20-18(23)17(13)16-8-11(1-2-15(12)16)14-9-21-22-10-14/h1-2,4,6-10H,3,5,19H2,(H,20,23)(H,21,22)
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n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223461
PNG
(6-(3-aminopropyl)-9-(1H-pyrazol-4-yl)benzo[h]isoqu...)
Show SMILES NCCCc1cc2cc[nH]c(=O)c2c2cc(ccc12)-c1cn[nH]c1
Show InChI InChI=1S/C19H18N4O/c20-6-1-2-13-8-14-5-7-21-19(24)18(14)17-9-12(3-4-16(13)17)15-10-22-23-11-15/h3-5,7-11H,1-2,6,20H2,(H,21,24)(H,22,23)
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n/an/a 3.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223483
PNG
(6-(3-aminopropyl)-4-(4-fluorophenyl)-9-(1H-pyrazol...)
Show SMILES NCCCc1cc2c(c[nH]c(=O)c2c2cc(ccc12)-c1cn[nH]c1)-c1ccc(F)cc1
Show InChI InChI=1S/C25H21FN4O/c26-19-6-3-15(4-7-19)23-14-28-25(31)24-21-10-16(18-12-29-30-13-18)5-8-20(21)17(2-1-9-27)11-22(23)24/h3-8,10-14H,1-2,9,27H2,(H,28,31)(H,29,30)
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n/an/a 3.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223458
PNG
(6-(3-aminopropyl)-9-(1H-pyrazol-4-yl)-4-vinylbenzo...)
Show SMILES NCCCc1cc2c(C=C)c[nH]c(=O)c2c2cc(ccc12)-c1cn[nH]c1
Show InChI InChI=1S/C21H20N4O/c1-2-13-10-23-21(26)20-18(13)9-15(4-3-7-22)17-6-5-14(8-19(17)20)16-11-24-25-12-16/h2,5-6,8-12H,1,3-4,7,22H2,(H,23,26)(H,24,25)
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n/an/a 3.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223449
PNG
(6-(3-aminopropyl)-4-(3-fluorophenyl)-9-(1H-pyrazol...)
Show SMILES NCCCc1cc2c(c[nH]c(=O)c2c2cc(ccc12)-c1cn[nH]c1)-c1cccc(F)c1
Show InChI InChI=1S/C25H21FN4O/c26-19-5-1-3-16(9-19)23-14-28-25(31)24-21-10-15(18-12-29-30-13-18)6-7-20(21)17(4-2-8-27)11-22(23)24/h1,3,5-7,9-14H,2,4,8,27H2,(H,28,31)(H,29,30)
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n/an/a 3.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223463
PNG
(6-(3-aminopropyl)-9-(1H-pyrazol-5-yl)benzo[h]isoqu...)
Show SMILES NCCCc1cc2cc[nH]c(=O)c2c2cc(ccc12)-c1ccn[nH]1
Show InChI InChI=1S/C19H18N4O/c20-7-1-2-12-10-14-5-8-21-19(24)18(14)16-11-13(3-4-15(12)16)17-6-9-22-23-17/h3-6,8-11H,1-2,7,20H2,(H,21,24)(H,22,23)
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n/an/a 4.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223469
PNG
(9-(4-(aminomethyl)phenyl)-6-(3-aminopropyl)benzo[h...)
Show SMILES NCCCc1cc2cc[nH]c(=O)c2c2cc(ccc12)-c1ccc(CN)cc1
Show InChI InChI=1S/C23H23N3O/c24-10-1-2-18-12-19-9-11-26-23(27)22(19)21-13-17(7-8-20(18)21)16-5-3-15(14-25)4-6-16/h3-9,11-13H,1-2,10,14,24-25H2,(H,26,27)
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n/an/a 6.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223481
PNG
(6-(3-aminopropyl)-9-(1-methyl-1H-pyrazol-4-yl)benz...)
Show SMILES Cn1cc(cn1)-c1ccc2c(CCCN)cc3cc[nH]c(=O)c3c2c1
Show InChI InChI=1S/C20H20N4O/c1-24-12-16(11-23-24)13-4-5-17-14(3-2-7-21)9-15-6-8-22-20(25)19(15)18(17)10-13/h4-6,8-12H,2-3,7,21H2,1H3,(H,22,25)
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n/an/a 9.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223455
PNG
(6-(3-aminopropyl)-1-oxo-1,2-dihydrobenzo[h]isoquin...)
Show SMILES NCCCc1cc2cc[nH]c(=O)c2c2cc(ccc12)C(N)=O
Show InChI InChI=1S/C17H17N3O2/c18-6-1-2-10-8-11-5-7-20-17(22)15(11)14-9-12(16(19)21)3-4-13(10)14/h3-5,7-9H,1-2,6,18H2,(H2,19,21)(H,20,22)
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223464
PNG
(6-(2-aminoethyl)-9-chlorobenzo[h]isoquinolin-1(2H)...)
Show SMILES NCCc1cc2cc[nH]c(=O)c2c2cc(Cl)ccc12
Show InChI InChI=1S/C15H13ClN2O/c16-11-1-2-12-9(3-5-17)7-10-4-6-18-15(19)14(10)13(12)8-11/h1-2,4,6-8H,3,5,17H2,(H,18,19)
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223479
PNG
(6-(3-aminopropyl)-9-chlorobenzo[h]isoquinolin-1(2H...)
Show SMILES NCCCc1cc2cc[nH]c(=O)c2c2cc(Cl)ccc12
Show InChI InChI=1S/C16H15ClN2O/c17-12-3-4-13-10(2-1-6-18)8-11-5-7-19-16(20)15(11)14(13)9-12/h3-5,7-9H,1-2,6,18H2,(H,19,20)
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n/an/a 12n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223474
PNG
(6-(3-aminopropyl)-4-(3-chlorophenyl)-9-(1H-pyrazol...)
Show SMILES NCCCc1cc2c(c[nH]c(=O)c2c2cc(ccc12)-c1cn[nH]c1)-c1cccc(Cl)c1
Show InChI InChI=1S/C25H21ClN4O/c26-19-5-1-3-16(9-19)23-14-28-25(31)24-21-10-15(18-12-29-30-13-18)6-7-20(21)17(4-2-8-27)11-22(23)24/h1,3,5-7,9-14H,2,4,8,27H2,(H,28,31)(H,29,30)
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n/an/a 12n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223489
PNG
(6-(3-aminopropyl)-9-bromobenzo[h]isoquinolin-1(2H)...)
Show SMILES NCCCc1cc2cc[nH]c(=O)c2c2cc(Br)ccc12
Show InChI InChI=1S/C16H15BrN2O/c17-12-3-4-13-10(2-1-6-18)8-11-5-7-19-16(20)15(11)14(13)9-12/h3-5,7-9H,1-2,6,18H2,(H,19,20)
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n/an/a 17n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223472
PNG
(6-(3-aminopropyl)-1-oxo-1,2-dihydrobenzo[h]isoquin...)
Show SMILES NCCCc1cc2cc[nH]c(=O)c2c2cc(ccc12)C#N
Show InChI InChI=1S/C17H15N3O/c18-6-1-2-12-9-13-5-7-20-17(21)16(13)15-8-11(10-19)3-4-14(12)15/h3-5,7-9H,1-2,6,18H2,(H,20,21)
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n/an/a 25n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223477
PNG
(9-bromo-6-(2-(methylamino)ethyl)benzo[h]isoquinoli...)
Show SMILES CNCCc1cc2cc[nH]c(=O)c2c2cc(Br)ccc12
Show InChI InChI=1S/C16H15BrN2O/c1-18-6-4-10-8-11-5-7-19-16(20)15(11)14-9-12(17)2-3-13(10)14/h2-3,5,7-9,18H,4,6H2,1H3,(H,19,20)
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n/an/a 44n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223453
PNG
(6-(3-aminopropyl)benzo[h]isoquinolin-1(2H)-one | C...)
Show SMILES NCCCc1cc2cc[nH]c(=O)c2c2ccccc12
Show InChI InChI=1S/C16H16N2O/c17-8-3-4-11-10-12-7-9-18-16(19)15(12)14-6-2-1-5-13(11)14/h1-2,5-7,9-10H,3-4,8,17H2,(H,18,19)
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n/an/a 98n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223448
PNG
(9-fluoro-2-pyridin-3-yl-3,6-dihydro-1,3,6-triaza-c...)
Show SMILES Fc1ccc2c3[nH]c(nc3c3cc[nH]c(=O)c3c2c1)-c1cccnc1
Show InChI InChI=1S/C19H11FN4O/c20-11-3-4-12-14(8-11)15-13(5-7-22-19(15)25)17-16(12)23-18(24-17)10-2-1-6-21-9-10/h1-9H,(H,22,25)(H,23,24)
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n/an/a 110n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223468
PNG
(9-bromo-6-(2-(dimethylamino)ethyl)benzo[h]isoquino...)
Show SMILES CN(C)CCc1cc2cc[nH]c(=O)c2c2cc(Br)ccc12
Show InChI InChI=1S/C17H17BrN2O/c1-20(2)8-6-11-9-12-5-7-19-17(21)16(12)15-10-13(18)3-4-14(11)15/h3-5,7,9-10H,6,8H2,1-2H3,(H,19,21)
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n/an/a 130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223456
PNG
(CHEMBL399023 | methyl 9-bromo-1-oxo-1,2-dihydroben...)
Show SMILES COC(=O)c1cc2cc[nH]c(=O)c2c2cc(Br)ccc12
Show InChI InChI=1S/C15H10BrNO3/c1-20-15(19)12-6-8-4-5-17-14(18)13(8)11-7-9(16)2-3-10(11)12/h2-7H,1H3,(H,17,18)
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n/an/a 300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223451
PNG
(CHEMBL248995 | methyl 9-chloro-1-oxo-1,2-dihydrobe...)
Show SMILES COC(=O)c1cc2cc[nH]c(=O)c2c2cc(Cl)ccc12
Show InChI InChI=1S/C15H10ClNO3/c1-20-15(19)12-6-8-4-5-17-14(18)13(8)11-7-9(16)2-3-10(11)12/h2-7H,1H3,(H,17,18)
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n/an/a 360n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223482
PNG
(9-bromo-1-oxo-1,2-dihydrobenzo[h]isoquinoline-6-ca...)
Show SMILES Brc1ccc2c(cc3cc[nH]c(=O)c3c2c1)C#N
Show InChI InChI=1S/C14H7BrN2O/c15-10-1-2-11-9(7-16)5-8-3-4-17-14(18)13(8)12(11)6-10/h1-6H,(H,17,18)
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n/an/a 400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223465
PNG
(3-(9-bromo-1-oxo-1,2-dihydrobenzo[h]isoquinolin-6-...)
Show SMILES Brc1ccc2c(CCC#N)cc3cc[nH]c(=O)c3c2c1
Show InChI InChI=1S/C16H11BrN2O/c17-12-3-4-13-10(2-1-6-18)8-11-5-7-19-16(20)15(11)14(13)9-12/h3-5,7-9H,1-2H2,(H,19,20)
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n/an/a 420n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223450
PNG
(9-bromo-6-(hydroxymethyl)benzo[h]isoquinolin-1(2H)...)
Show SMILES OCc1cc2cc[nH]c(=O)c2c2cc(Br)ccc12
Show InChI InChI=1S/C14H10BrNO2/c15-10-1-2-11-9(7-17)5-8-3-4-16-14(18)13(8)12(11)6-10/h1-6,17H,7H2,(H,16,18)
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n/an/a 440n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223467
PNG
(3-(9-chloro-1-oxo-1,2-dihydrobenzo[h]isoquinolin-6...)
Show SMILES Clc1ccc2c(CCC#N)cc3cc[nH]c(=O)c3c2c1
Show InChI InChI=1S/C16H11ClN2O/c17-12-3-4-13-10(2-1-6-18)8-11-5-7-19-16(20)15(11)14(13)9-12/h3-5,7-9H,1-2H2,(H,19,20)
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n/an/a 510n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223471
PNG
(9-chlorobenzo[h]isoquinolin-1(2H)-one | CHEMBL2489...)
Show SMILES Clc1ccc2ccc3cc[nH]c(=O)c3c2c1
Show InChI InChI=1S/C13H8ClNO/c14-10-4-3-8-1-2-9-5-6-15-13(16)12(9)11(8)7-10/h1-7H,(H,15,16)
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n/an/a 580n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223459
PNG
(9-fluoro-3,6-dihydro-1,3,6-triaza-cyclopenta[l]phe...)
Show SMILES Fc1ccc2c3[nH]cnc3c3cc[nH]c(=O)c3c2c1
Show InChI InChI=1S/C14H8FN3O/c15-7-1-2-8-10(5-7)11-9(3-4-16-14(11)19)13-12(8)17-6-18-13/h1-6H,(H,16,19)(H,17,18)
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n/an/a 610n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223476
PNG
(9-bromo-6-(2-hydroxyethyl)benzo[h]isoquinolin-1(2H...)
Show SMILES OCCc1cc2cc[nH]c(=O)c2c2cc(Br)ccc12
Show InChI InChI=1S/C15H12BrNO2/c16-11-1-2-12-9(4-6-18)7-10-3-5-17-15(19)14(10)13(12)8-11/h1-3,5,7-8,18H,4,6H2,(H,17,19)
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n/an/a 780n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223491
PNG
(9-chloro-1-oxo-1,2-dihydrobenzo[h]isoquinoline-6-c...)
Show SMILES Clc1ccc2c(cc3cc[nH]c(=O)c3c2c1)C#N
Show InChI InChI=1S/C14H7ClN2O/c15-10-1-2-11-9(7-16)5-8-3-4-17-14(18)13(8)12(11)6-10/h1-6H,(H,17,18)
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n/an/a 1.06E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50223487
PNG
(9-fluoro-2-phenyl-3,6-dihydro-1,3,6-triaza-cyclope...)
Show SMILES Fc1ccc2c3[nH]c(nc3c3cc[nH]c(=O)c3c2c1)-c1ccccc1
Show InChI InChI=1S/C20H12FN3O/c21-12-6-7-13-15(10-12)16-14(8-9-22-20(16)25)18-17(13)23-19(24-18)11-4-2-1-3-5-11/h1-10H,(H,22,25)(H,23,24)
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n/an/a 1.08E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%