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15 molecules are shown

Wt: 406.5
BDBM50384649
Wt: 456.5
BDBM50384650
Wt: 436.5
BDBM50384660
Wt: 405.5
BDBM50384661
Wt: 420.5
BDBM50384663
Wt: 420.4
BDBM50384664
Wt: 420.4
BDBM50384665
Wt: 420.5
BDBM50384666
Wt: 420.5
BDBM50384667
Wt: 420.5
BDBM50384668
Wt: 448.5
BDBM50384669
Wt: 407.4
BDBM50384670
Wt: 394.4
BDBM50384675
Wt: 408.5
BDBM50384676
Wt: 424.5
BDBM50384677

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 21 hits for monomerid = 50384649,50384650,50384660,50384661,50384663,50384664,50384665,50384666,50384667,50384668,50384669,50384670,50384675,50384676,50384677   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50384675
PNG
(CHEMBL2037093)
Show SMILES COc1ccc(cc1)-c1nc(cs1)C(=O)Nc1ccccc1N1CCNCC1
Show InChI InChI=1S/C21H22N4O2S/c1-27-16-8-6-15(7-9-16)21-24-18(14-28-21)20(26)23-17-4-2-3-5-19(17)25-12-10-22-11-13-25/h2-9,14,22H,10-13H2,1H3,(H,23,26)
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n/an/a 72n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay


ACS Med Chem Lett 3: 123-128 (2012)


Article DOI: 10.1021/ml200249h
BindingDB Entry DOI: 10.7270/Q25T3MJ6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50384649
PNG
(CHEMBL2037017)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(n1)-c1ccc2OCCc2c1
Show InChI InChI=1S/C22H22N4O2S/c27-21(24-17-3-1-2-4-19(17)26-10-8-23-9-11-26)18-14-29-22(25-18)16-5-6-20-15(13-16)7-12-28-20/h1-6,13-14,23H,7-12H2,(H,24,27)
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n/an/a 75n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
BindingDB Entry DOI: 10.7270/Q2125V19
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50384661
PNG
(CHEMBL2037019)
Show SMILES O=C(Nc1ccccc1C1CCNCC1)c1csc(n1)-c1ccc2OCCc2c1
Show InChI InChI=1S/C23H23N3O2S/c27-22(25-19-4-2-1-3-18(19)15-7-10-24-11-8-15)20-14-29-23(26-20)17-5-6-21-16(13-17)9-12-28-21/h1-6,13-15,24H,7-12H2,(H,25,27)
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n/an/a 4.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay


ACS Med Chem Lett 3: 123-128 (2012)


Article DOI: 10.1021/ml200249h
BindingDB Entry DOI: 10.7270/Q25T3MJ6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50384660
PNG
(CHEMBL2037095)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(n1)-c1ccc2OCCCOc2c1
Show InChI InChI=1S/C23H24N4O3S/c28-22(25-17-4-1-2-5-19(17)27-10-8-24-9-11-27)18-15-31-23(26-18)16-6-7-20-21(14-16)30-13-3-12-29-20/h1-2,4-7,14-15,24H,3,8-13H2,(H,25,28)
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n/an/a 190n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay


ACS Med Chem Lett 3: 123-128 (2012)


Article DOI: 10.1021/ml200249h
BindingDB Entry DOI: 10.7270/Q25T3MJ6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50384649
PNG
(CHEMBL2037017)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(n1)-c1ccc2OCCc2c1
Show InChI InChI=1S/C22H22N4O2S/c27-21(24-17-3-1-2-4-19(17)26-10-8-23-9-11-26)18-14-29-22(25-18)16-5-6-20-15(13-16)7-12-28-20/h1-6,13-14,23H,7-12H2,(H,24,27)
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n/an/an/a<100n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to CHK1 by affinity-selection-mass spectrophotometry assay


ACS Med Chem Lett 3: 123-128 (2012)


Article DOI: 10.1021/ml200249h
BindingDB Entry DOI: 10.7270/Q25T3MJ6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50384650
PNG
(CHEMBL2037096)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(n1)-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C26H24N4O2S/c31-25(28-22-8-4-5-9-24(22)30-16-14-27-15-17-30)23-18-33-26(29-23)19-10-12-21(13-11-19)32-20-6-2-1-3-7-20/h1-13,18,27H,14-17H2,(H,28,31)
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n/an/an/an/a>5.00E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human U2OS cells pretreated with hydroxyurea assessed as gamma-H2AX level after 2 hrs by immunofluorescence assay


ACS Med Chem Lett 3: 123-128 (2012)


Article DOI: 10.1021/ml200249h
BindingDB Entry DOI: 10.7270/Q25T3MJ6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
CDK2/CycE


(Homo sapiens (human))
BDBM50384649
PNG
(CHEMBL2037017)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(n1)-c1ccc2OCCc2c1
Show InChI InChI=1S/C22H22N4O2S/c27-21(24-17-3-1-2-4-19(17)26-10-8-23-9-11-26)18-14-29-22(25-18)16-5-6-20-15(13-16)7-12-28-20/h1-6,13-14,23H,7-12H2,(H,24,27)
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n/an/a 210n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Cyclin E/CDK2 expressed in Sf9 cells using [33gamma]ATP after 1 hr by liquid scintillation counter


ACS Med Chem Lett 3: 123-128 (2012)


Article DOI: 10.1021/ml200249h
BindingDB Entry DOI: 10.7270/Q25T3MJ6
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50384677
PNG
(CHEMBL2037085)
Show SMILES COc1ccc(cc1OC)-c1nc(cs1)C(=O)Nc1ccccc1N1CCNCC1
Show InChI InChI=1S/C22H24N4O3S/c1-28-19-8-7-15(13-20(19)29-2)22-25-17(14-30-22)21(27)24-16-5-3-4-6-18(16)26-11-9-23-10-12-26/h3-8,13-14,23H,9-12H2,1-2H3,(H,24,27)
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n/an/a 520n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay


ACS Med Chem Lett 3: 123-128 (2012)


Article DOI: 10.1021/ml200249h
BindingDB Entry DOI: 10.7270/Q25T3MJ6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50384668
PNG
(CHEMBL2037086)
Show SMILES CN1CCN(CC1)c1ccccc1NC(=O)c1csc(n1)-c1ccc2OCCc2c1
Show InChI InChI=1S/C23H24N4O2S/c1-26-9-11-27(12-10-26)20-5-3-2-4-18(20)24-22(28)19-15-30-23(25-19)17-6-7-21-16(14-17)8-13-29-21/h2-7,14-15H,8-13H2,1H3,(H,24,28)
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n/an/a 2.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay


ACS Med Chem Lett 3: 123-128 (2012)


Article DOI: 10.1021/ml200249h
BindingDB Entry DOI: 10.7270/Q25T3MJ6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50384669
PNG
(CHEMBL2037087)
Show SMILES CC(=O)N1CCN(CC1)c1ccccc1NC(=O)c1csc(n1)-c1ccc2OCCc2c1
Show InChI InChI=1S/C24H24N4O3S/c1-16(29)27-9-11-28(12-10-27)21-5-3-2-4-19(21)25-23(30)20-15-32-24(26-20)18-6-7-22-17(14-18)8-13-31-22/h2-7,14-15H,8-13H2,1H3,(H,25,30)
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n/an/a 4.10E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay


ACS Med Chem Lett 3: 123-128 (2012)


Article DOI: 10.1021/ml200249h
BindingDB Entry DOI: 10.7270/Q25T3MJ6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50384670
PNG
(CHEMBL2037088)
Show SMILES O=C(Nc1ccccc1N1CCOCC1)c1csc(n1)-c1ccc2OCCc2c1
Show InChI InChI=1S/C22H21N3O3S/c26-21(23-17-3-1-2-4-19(17)25-8-11-27-12-9-25)18-14-29-22(24-18)16-5-6-20-15(13-16)7-10-28-20/h1-6,13-14H,7-12H2,(H,23,26)
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n/an/a>5.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay


ACS Med Chem Lett 3: 123-128 (2012)


Article DOI: 10.1021/ml200249h
BindingDB Entry DOI: 10.7270/Q25T3MJ6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50384665
PNG
(CHEMBL2037023)
Show SMILES O=C(Nc1ccccc1N1CCNC(=O)C1)c1csc(n1)-c1ccc2OCCc2c1
Show InChI InChI=1S/C22H20N4O3S/c27-20-12-26(9-8-23-20)18-4-2-1-3-16(18)24-21(28)17-13-30-22(25-17)15-5-6-19-14(11-15)7-10-29-19/h1-6,11,13H,7-10,12H2,(H,23,27)(H,24,28)
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n/an/a>5.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay


ACS Med Chem Lett 3: 123-128 (2012)


Article DOI: 10.1021/ml200249h
BindingDB Entry DOI: 10.7270/Q25T3MJ6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50384666
PNG
(CHEMBL2037024)
Show SMILES C[C@@H]1CN(CCN1)c1ccccc1NC(=O)c1csc(n1)-c1ccc2OCCc2c1
Show InChI InChI=1S/C23H24N4O2S/c1-15-13-27(10-9-24-15)20-5-3-2-4-18(20)25-22(28)19-14-30-23(26-19)17-6-7-21-16(12-17)8-11-29-21/h2-7,12,14-15,24H,8-11,13H2,1H3,(H,25,28)/t15-/m1/s1
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n/an/a 120n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay


ACS Med Chem Lett 3: 123-128 (2012)


Article DOI: 10.1021/ml200249h
BindingDB Entry DOI: 10.7270/Q25T3MJ6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50384667
PNG
(CHEMBL2037025)
Show SMILES C[C@H]1CN(CCN1)c1ccccc1NC(=O)c1csc(n1)-c1ccc2OCCc2c1
Show InChI InChI=1S/C23H24N4O2S/c1-15-13-27(10-9-24-15)20-5-3-2-4-18(20)25-22(28)19-14-30-23(26-19)17-6-7-21-16(12-17)8-11-29-21/h2-7,12,14-15,24H,8-11,13H2,1H3,(H,25,28)/t15-/m0/s1
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n/an/a 86n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay


ACS Med Chem Lett 3: 123-128 (2012)


Article DOI: 10.1021/ml200249h
BindingDB Entry DOI: 10.7270/Q25T3MJ6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50384663
PNG
(CHEMBL2037021)
Show SMILES CC1CNCCN1c1ccccc1NC(=O)c1csc(n1)-c1ccc2OCCc2c1
Show InChI InChI=1S/C23H24N4O2S/c1-15-13-24-9-10-27(15)20-5-3-2-4-18(20)25-22(28)19-14-30-23(26-19)17-6-7-21-16(12-17)8-11-29-21/h2-7,12,14-15,24H,8-11,13H2,1H3,(H,25,28)
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n/an/a 280n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay


ACS Med Chem Lett 3: 123-128 (2012)


Article DOI: 10.1021/ml200249h
BindingDB Entry DOI: 10.7270/Q25T3MJ6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50384664
PNG
(CHEMBL2037022)
Show SMILES O=C(Nc1ccccc1N1CCNCC1=O)c1csc(n1)-c1ccc2OCCc2c1
Show InChI InChI=1S/C22H20N4O3S/c27-20-12-23-8-9-26(20)18-4-2-1-3-16(18)24-21(28)17-13-30-22(25-17)15-5-6-19-14(11-15)7-10-29-19/h1-6,11,13,23H,7-10,12H2,(H,24,28)
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n/an/a>5.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay


ACS Med Chem Lett 3: 123-128 (2012)


Article DOI: 10.1021/ml200249h
BindingDB Entry DOI: 10.7270/Q25T3MJ6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50384650
PNG
(CHEMBL2037096)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(n1)-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C26H24N4O2S/c31-25(28-22-8-4-5-9-24(22)30-16-14-27-15-17-30)23-18-33-26(29-23)19-10-12-21(13-11-19)32-20-6-2-1-3-7-20/h1-13,18,27H,14-17H2,(H,28,31)
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n/an/a 5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay


ACS Med Chem Lett 3: 123-128 (2012)


Article DOI: 10.1021/ml200249h
BindingDB Entry DOI: 10.7270/Q25T3MJ6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50384676
PNG
(CHEMBL2037084)
Show SMILES COc1ccc(cc1C)-c1nc(cs1)C(=O)Nc1ccccc1N1CCNCC1
Show InChI InChI=1S/C22H24N4O2S/c1-15-13-16(7-8-20(15)28-2)22-25-18(14-29-22)21(27)24-17-5-3-4-6-19(17)26-11-9-23-10-12-26/h3-8,13-14,23H,9-12H2,1-2H3,(H,24,27)
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n/an/a 580n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay


ACS Med Chem Lett 3: 123-128 (2012)


Article DOI: 10.1021/ml200249h
BindingDB Entry DOI: 10.7270/Q25T3MJ6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50384649
PNG
(CHEMBL2037017)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(n1)-c1ccc2OCCc2c1
Show InChI InChI=1S/C22H22N4O2S/c27-21(24-17-3-1-2-4-19(17)26-10-8-23-9-11-26)18-14-29-22(25-18)16-5-6-20-15(13-16)7-12-28-20/h1-6,13-14,23H,7-12H2,(H,24,27)
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n/an/an/an/a 1.00E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human U2OS cells pretreated with hydroxyurea assessed as gamma-H2AX level after 2 hrs by immunofluorescence assay


ACS Med Chem Lett 3: 123-128 (2012)


Article DOI: 10.1021/ml200249h
BindingDB Entry DOI: 10.7270/Q25T3MJ6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50384649
PNG
(CHEMBL2037017)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(n1)-c1ccc2OCCc2c1
Show InChI InChI=1S/C22H22N4O2S/c27-21(24-17-3-1-2-4-19(17)26-10-8-23-9-11-26)18-14-29-22(25-18)16-5-6-20-15(13-16)7-12-28-20/h1-6,13-14,23H,7-12H2,(H,24,27)
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n/an/an/an/a 1.00E+4n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human U2OS cells assessed as phosphorylation of H2AX after 2 hrs by FITC/propidium iodide staining-based immunofluorescence ass...


Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
BindingDB Entry DOI: 10.7270/Q2125V19
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50384649
PNG
(CHEMBL2037017)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(n1)-c1ccc2OCCc2c1
Show InChI InChI=1S/C22H22N4O2S/c27-21(24-17-3-1-2-4-19(17)26-10-8-23-9-11-26)18-14-29-22(25-18)16-5-6-20-15(13-16)7-12-28-20/h1-6,13-14,23H,7-12H2,(H,24,27)
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n/an/a 75n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 using biotin-RSGLYRSPSMPENLNRPR as substrate after 1 hr by scintillation proximity assay


ACS Med Chem Lett 3: 123-128 (2012)


Article DOI: 10.1021/ml200249h
BindingDB Entry DOI: 10.7270/Q25T3MJ6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)