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Compile Data Set for Download or QSAR

Found 163 hits Enz. Inhib. hit(s) with all data for entry = 5626   
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 (Human))
BDBM91906
PNG
(Chk1_40)
Show SMILES OC1CCCN(C1)c1ccc(Br)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C17H17BrN6O2/c18-11-3-4-15(24-5-1-2-13(25)10-24)14(6-11)22-17(26)23-16-9-20-12(7-19)8-21-16/h3-4,6,8-9,13,25H,1-2,5,10H2,(H2,21,22,23,26)
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1n/an/an/an/an/an/an/an/a



CSAR



Assay Description
ChemBL affinity - Published Abbott papers


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91914
PNG
(Chk1_48)
Show SMILES OC1CC(CC1O)Oc1ccc(Cl)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C17H16ClN5O4/c18-9-1-2-15(27-11-4-13(24)14(25)5-11)12(3-9)22-17(26)23-16-8-20-10(6-19)7-21-16/h1-3,7-8,11,13-14,24-25H,4-5H2,(H2,21,22,23,26)
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5n/an/an/an/an/an/an/an/a



CSAR



Assay Description
ChemBL affinity - Published Abbott papers


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91948
PNG
(Chk1_80)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(Nc3ccc(CC(=O)N(C)C)cc3NC2=O)c1
Show InChI InChI=1S/C24H22N4O5/c1-27(2)23(29)11-14-4-8-18-20(10-14)26-24(30)17-7-5-15(12-19(17)25-18)16-6-9-21(28(31)32)22(13-16)33-3/h4-10,12-13,25H,11H2,1-3H3,(H,26,30)
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6n/an/an/an/an/an/an/an/a



CSAR



Assay Description
ChemBL affinity - Published Abbott papers


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91915
PNG
(Chk1_49)
Show SMILES OC1CCC(C1)Oc1ccc(Cl)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C17H16ClN5O3/c18-10-1-4-15(26-13-3-2-12(24)6-13)14(5-10)22-17(25)23-16-9-20-11(7-19)8-21-16/h1,4-5,8-9,12-13,24H,2-3,6H2,(H2,21,22,23,25)
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6n/an/an/an/an/an/an/an/a



CSAR



Assay Description
ChemBL affinity - Published Abbott papers


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91847
PNG
(Chk1_122)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(Nc3ccc(cc3NC2=O)C(C)(C)C(=O)Nc2ccc(cc2)N2CCOCC2)c1
Show InChI InChI=1S/C34H33N5O6/c1-34(2,33(41)35-24-7-9-25(10-8-24)38-14-16-45-17-15-38)23-6-12-27-29(20-23)37-32(40)26-11-4-21(18-28(26)36-27)22-5-13-30(39(42)43)31(19-22)44-3/h4-13,18-20,36H,14-17H2,1-3H3,(H,35,41)(H,37,40)
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6n/an/an/an/an/an/an/an/a



CSAR



Assay Description
ChemBL affinity - Published Abbott papers


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91966
PNG
(Chk1_97)
Show SMILES COC(=O)Cc1ccc2Nc3cc(ccc3C(=O)Nc2c1)-c1cc(OC)ncc1C
Show InChI InChI=1S/C23H21N3O4/c1-13-12-24-21(29-2)11-17(13)15-5-6-16-19(10-15)25-18-7-4-14(9-22(27)30-3)8-20(18)26-23(16)28/h4-8,10-12,25H,9H2,1-3H3,(H,26,28)
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8n/an/an/an/an/an/an/an/a



CSAR



Assay Description
ChemBL affinity - Published Abbott papers


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91849
PNG
(Chk1_125)
Show SMILES COC(=O)Cc1ccc2Nc3cc(Nc4ccncc4)ccc3C(=O)Nc2c1
Show InChI InChI=1S/C21H18N4O3/c1-28-20(26)11-13-2-5-17-19(10-13)25-21(27)16-4-3-15(12-18(16)24-17)23-14-6-8-22-9-7-14/h2-10,12,24H,11H2,1H3,(H,22,23)(H,25,27)
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10n/an/an/an/an/an/an/an/a



CSAR



Assay Description
ChemBL affinity - Published Abbott papers


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91941
PNG
(Chk1_72)
Show SMILES O=C(Nc1cnc(cn1)C#N)Nc1cc2ccccc2cn1
Show InChI InChI=1S/C15H10N6O/c16-6-12-8-19-14(9-17-12)21-15(22)20-13-5-10-3-1-2-4-11(10)7-18-13/h1-5,7-9H,(H2,18,19,20,21,22)
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20n/an/an/an/an/an/an/an/a



CSAR



Assay Description
ChemBL affinity - Published Abbott papers


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91883
PNG
(Chk1_19)
Show SMILES Clc1ccc(OC2CCNC2)c(NC(=O)Nc2cnc(cn2)C#N)c1
Show InChI InChI=1S/C16H15ClN6O2/c17-10-1-2-14(25-12-3-4-19-8-12)13(5-10)22-16(24)23-15-9-20-11(6-18)7-21-15/h1-2,5,7,9,12,19H,3-4,8H2,(H2,21,22,23,24)
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25n/an/an/an/an/an/an/an/a



CSAR



Assay Description
ChemBL affinity - Published Abbott papers


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91946
PNG
(Chk1_78)
Show SMILES COc1cc(ccc1O)-c1ccc(cc1)-c1n[nH]c-2c1Cc1cc(CNC3CCC(O)CC3)ccc-21 |(-6.97,-13.41,;-6.04,-12.19,;-6.64,-10.77,;-5.71,-9.54,;-6.31,-8.12,;-7.84,-7.93,;-8.77,-9.16,;-8.17,-10.58,;-9.1,-11.8,;-5.38,-6.89,;-5.98,-5.47,;-5.05,-4.25,;-3.52,-4.44,;-2.92,-5.86,;-3.85,-7.08,;-2.59,-3.21,;-3.04,-1.74,;-1.77,-.86,;-.55,-1.78,;-1.05,-3.24,;.18,-4.17,;1.44,-3.29,;2.94,-3.64,;3.99,-2.51,;5.49,-2.86,;6.55,-1.74,;8.05,-2.09,;9.1,-.97,;10.6,-1.32,;11.05,-2.79,;12.54,-3.14,;9.99,-3.91,;8.49,-3.56,;3.55,-1.04,;2.05,-.69,;.99,-1.82,)|
Show InChI InChI=1S/C30H31N3O3/c1-36-28-16-21(7-13-27(28)35)19-3-5-20(6-4-19)29-26-15-22-14-18(2-12-25(22)30(26)33-32-29)17-31-23-8-10-24(34)11-9-23/h2-7,12-14,16,23-24,31,34-35H,8-11,15,17H2,1H3,(H,32,33)
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63n/an/an/an/an/an/an/an/a



CSAR



Assay Description
ChemBL affinity - Published Abbott papers


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91846
PNG
(Chk1_121)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1cc2Nc3ccc(CC(=O)Nc4ccc(cc4)N4CCOCC4)cc3NC(=O)c2cc1C
Show InChI InChI=1S/C33H31N5O6/c1-20-15-26-28(19-25(20)22-4-10-30(38(41)42)31(18-22)43-2)35-27-9-3-21(16-29(27)36-33(26)40)17-32(39)34-23-5-7-24(8-6-23)37-11-13-44-14-12-37/h3-10,15-16,18-19,35H,11-14,17H2,1-2H3,(H,34,39)(H,36,40)
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63n/an/an/an/an/an/an/an/a



CSAR



Assay Description
ChemBL affinity - Published Abbott papers


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91828
PNG
(Chk1_102)
Show SMILES COC(=O)Cc1ccc2Nc3cc(ccc3C(=O)Nc2c1)-c1cncn1C
Show InChI InChI=1S/C20H18N4O3/c1-24-11-21-10-18(24)13-4-5-14-16(9-13)22-15-6-3-12(8-19(25)27-2)7-17(15)23-20(14)26/h3-7,9-11,22H,8H2,1-2H3,(H,23,26)
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79n/an/an/an/an/an/an/an/a



CSAR



Assay Description
ChemBL affinity - Published Abbott papers


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91939
PNG
(Chk1_70)
Show SMILES COc1cc(ccc1C(O)=O)-c1ccc2c(Nc3ccccc3NC2=O)c1
Show InChI InChI=1S/C21H16N2O4/c1-27-19-11-13(7-9-15(19)21(25)26)12-6-8-14-18(10-12)22-16-4-2-3-5-17(16)23-20(14)24/h2-11,22H,1H3,(H,23,24)(H,25,26)
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79n/an/an/an/an/an/an/an/a



CSAR



Assay Description
ChemBL affinity - Published Abbott papers


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91852
PNG
(Chk1_128)
Show SMILES COc1cc(C=Cc2[nH]nc-3c2Cc2ccccc-32)ccc1O |w:5.4|
Show InChI InChI=1S/C19H16N2O2/c1-23-18-10-12(7-9-17(18)22)6-8-16-15-11-13-4-2-3-5-14(13)19(15)21-20-16/h2-10,22H,11H2,1H3,(H,20,21)/b8-6+
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79n/an/an/an/an/an/an/an/a



CSAR



Assay Description
ChemBL affinity - Published Abbott papers


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91957
PNG
(Chk1_89)
Show SMILES OC(=O)c1ccc2cc(NC(=O)Nc3cnc(cn3)C#N)ccc2c1
Show InChI InChI=1S/C17H11N5O3/c18-7-14-8-20-15(9-19-14)22-17(25)21-13-4-3-10-5-12(16(23)24)2-1-11(10)6-13/h1-6,8-9H,(H,23,24)(H2,20,21,22,25)
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126n/an/an/an/an/an/an/an/a



CSAR



Assay Description
ChemBL affinity - Published Abbott papers


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91886
PNG
(Chk1_21)
Show SMILES COc1cc(ccc1O)-c1ccc2c(Nc3c(O)cccc3NC2=O)c1
Show InChI InChI=1S/C20H16N2O4/c1-26-18-10-12(6-8-16(18)23)11-5-7-13-15(9-11)21-19-14(22-20(13)25)3-2-4-17(19)24/h2-10,21,23-24H,1H3,(H,22,25)
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200n/an/an/an/an/an/an/an/a



CSAR



Assay Description
ChemBL affinity - Published Abbott papers


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91930
PNG
(Chk1_62)
Show SMILES COC(=O)c1ccc(o1)-c1n[nH]c-2c1Cc1cc(CNC3CCC(O)CC3)ccc-21 |(-5.75,-10.61,;-5.72,-9.07,;-4.37,-8.33,;-3.05,-9.13,;-4.34,-6.79,;-5.56,-5.86,;-5.06,-4.41,;-3.52,-4.44,;-3.07,-5.91,;-2.59,-3.21,;-3.04,-1.74,;-1.77,-.86,;-.55,-1.78,;-1.05,-3.24,;.18,-4.17,;1.44,-3.29,;2.94,-3.64,;3.99,-2.51,;5.49,-2.86,;6.55,-1.74,;8.05,-2.09,;9.1,-.97,;10.6,-1.32,;11.05,-2.79,;12.54,-3.14,;9.99,-3.91,;8.49,-3.56,;3.55,-1.04,;2.05,-.69,;.99,-1.82,)|
Show InChI InChI=1S/C23H25N3O4/c1-29-23(28)20-9-8-19(30-20)22-18-11-14-10-13(2-7-17(14)21(18)25-26-22)12-24-15-3-5-16(27)6-4-15/h2,7-10,15-16,24,27H,3-6,11-12H2,1H3,(H,25,26)
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398n/an/an/an/an/an/an/an/a



CSAR



Assay Description
ChemBL affinity - Published Abbott papers


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91889
PNG
(Chk1_24)
Show SMILES CC1CCC(CC1)NCc1ccc-2c(Cc3c(n[nH]c-23)-c2ccc3cc(O)ccc3c2)c1 |(-8.72,1.74,;-7.22,1.4,;-6.17,2.52,;-4.67,2.17,;-4.22,.7,;-5.27,-.43,;-6.77,-.08,;-2.72,.35,;-1.67,1.47,;-.17,1.12,;.28,-.35,;1.78,-.7,;2.83,.42,;2.39,1.89,;3.65,2.77,;4.88,1.84,;6.42,1.81,;6.86,.34,;5.6,-.54,;4.37,.39,;7.35,3.04,;6.75,4.46,;7.68,5.69,;9.21,5.5,;10.14,6.73,;11.66,6.53,;12.59,7.76,;12.26,5.12,;11.33,3.89,;9.8,4.08,;8.88,2.85,;.89,2.24,)|
Show InChI InChI=1S/C28H29N3O/c1-17-2-8-23(9-3-17)29-16-18-4-11-25-22(12-18)15-26-27(30-31-28(25)26)21-6-5-20-14-24(32)10-7-19(20)13-21/h4-7,10-14,17,23,29,32H,2-3,8-9,15-16H2,1H3,(H,30,31)
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501n/an/an/an/an/an/an/an/a



CSAR



Assay Description
ChemBL affinity - Published Abbott papers


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50221567
PNG
(4-(5-(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazo...)
Show SMILES COc1cc2Cc3c(n[nH]c3-c2cc1OC)-c1ccc(nc1)-c1ccc(O)cc1
Show InChI InChI=1S/C23H19N3O3/c1-28-20-10-15-9-18-22(25-26-23(18)17(15)11-21(20)29-2)14-5-8-19(24-12-14)13-3-6-16(27)7-4-13/h3-8,10-12,27H,9H2,1-2H3,(H,25,26)
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CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50221567
PNG
(4-(5-(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazo...)
Show SMILES COc1cc2Cc3c(n[nH]c3-c2cc1OC)-c1ccc(nc1)-c1ccc(O)cc1
Show InChI InChI=1S/C23H19N3O3/c1-28-20-10-15-9-18-22(25-26-23(18)17(15)11-21(20)29-2)14-5-8-19(24-12-14)13-3-6-16(27)7-4-13/h3-8,10-12,27H,9H2,1-2H3,(H,25,26)
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CSAR



Assay Description
ChemBL affinity - Published Abbott papers


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50220753
PNG
(5-(6,7-dimethoxy-1,4-dihydro-indeno[1,2-c]pyrazol-...)
Show SMILES COc1cc2Cc3c(n[nH]c3-c2cc1OC)-c1ccc(nc1)C#N
Show InChI InChI=1S/C18H14N4O2/c1-23-15-6-11-5-14-17(10-3-4-12(8-19)20-9-10)21-22-18(14)13(11)7-16(15)24-2/h3-4,6-7,9H,5H2,1-2H3,(H,21,22)
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CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91906
PNG
(Chk1_40)
Show SMILES OC1CCCN(C1)c1ccc(Br)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C17H17BrN6O2/c18-11-3-4-15(24-5-1-2-13(25)10-24)14(6-11)22-17(26)23-16-9-20-12(7-19)8-21-16/h3-4,6,8-9,13,25H,1-2,5,10H2,(H2,21,22,23,26)
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n/an/a 1n/an/an/an/an/an/a



CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50214577
PNG
(4'-(6,7-dimethoxy-1,4-dihydro-indeno[1,2-c]pyrazol...)
Show SMILES COc1cc2Cc3c(n[nH]c3-c2cc1OC)-c1ccc(cc1)-c1ccc(O)cc1
Show InChI InChI=1S/C24H20N2O3/c1-28-21-12-17-11-20-23(25-26-24(20)19(17)13-22(21)29-2)16-5-3-14(4-6-16)15-7-9-18(27)10-8-15/h3-10,12-13,27H,11H2,1-2H3,(H,25,26)
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CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM14826
PNG
(1-[5-chloro-2-(tetrahydrofuran-3-yloxy)phenyl]-3-(...)
Show SMILES Clc1ccc(OC2CCOC2)c(NC(=O)Nc2cnc(cn2)C#N)c1
Show InChI InChI=1S/C16H14ClN5O3/c17-10-1-2-14(25-12-3-4-24-9-12)13(5-10)21-16(23)22-15-8-19-11(6-18)7-20-15/h1-2,5,7-8,12H,3-4,9H2,(H2,20,21,22,23)
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CSAR



Assay Description
ChemBL affinity - Published Abbott papers


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM14826
PNG
(1-[5-chloro-2-(tetrahydrofuran-3-yloxy)phenyl]-3-(...)
Show SMILES Clc1ccc(OC2CCOC2)c(NC(=O)Nc2cnc(cn2)C#N)c1
Show InChI InChI=1S/C16H14ClN5O3/c17-10-1-2-14(25-12-3-4-24-9-12)13(5-10)21-16(23)22-15-8-19-11(6-18)7-20-15/h1-2,5,7-8,12H,3-4,9H2,(H2,20,21,22,23)
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CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91827
PNG
(CHEMBL232804 | Chk1_101)
Show SMILES OCc1ccc2Cc3c([nH]nc3-c3ccc(cc3)-c3ccc(O)cc3)-c2c1
Show InChI InChI=1S/C23H18N2O2/c26-13-14-1-2-18-12-21-22(24-25-23(21)20(18)11-14)17-5-3-15(4-6-17)16-7-9-19(27)10-8-16/h1-11,26-27H,12-13H2,(H,24,25)
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CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91830
PNG
(Chk1_104)
Show SMILES OC1CCC(CC1)NC(=O)c1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)c1 |(-8.72,1.74,;-7.22,1.4,;-6.17,2.52,;-4.67,2.17,;-4.22,.7,;-5.27,-.43,;-6.77,-.08,;-2.72,.35,;-1.67,1.47,;-2.11,2.94,;-.17,1.12,;.28,-.35,;1.78,-.7,;2.83,.42,;2.39,1.89,;3.65,2.77,;4.88,1.84,;6.42,1.81,;6.86,.34,;5.6,-.54,;4.37,.39,;7.35,3.04,;6.75,4.46,;7.68,5.69,;9.21,5.5,;9.8,4.08,;8.88,2.85,;10.14,6.73,;9.54,8.14,;10.47,9.37,;12,9.18,;12.92,10.41,;12.59,7.76,;11.66,6.53,;.89,2.24,)|
Show InChI InChI=1S/C29H27N3O3/c33-23-10-5-18(6-11-23)17-1-3-19(4-2-17)27-26-16-21-15-20(7-14-25(21)28(26)32-31-27)29(35)30-22-8-12-24(34)13-9-22/h1-7,10-11,14-15,22,24,33-34H,8-9,12-13,16H2,(H,30,35)(H,31,32)
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n/an/a 4n/an/an/an/an/an/a



CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM14605
PNG
(1-(4-amino-5-chloro-2-methoxyphenyl)-3-(5-cyanopyr...)
Show SMILES COc1cc(N)c(Cl)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C13H11ClN6O2/c1-22-11-3-9(16)8(14)2-10(11)19-13(21)20-12-6-17-7(4-15)5-18-12/h2-3,5-6H,16H2,1H3,(H2,18,19,20,21)
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CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91964
PNG
(CHEMBL391449 | Chk1_95)
Show SMILES Oc1ccc(cc1)-c1ccc(cc1)-c1n[nH]c-2c1Cc1cc(O)ccc-21
Show InChI InChI=1S/C22H16N2O2/c25-17-7-5-14(6-8-17)13-1-3-15(4-2-13)21-20-12-16-11-18(26)9-10-19(16)22(20)24-23-21/h1-11,25-26H,12H2,(H,23,24)
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n/an/a 4.40n/an/an/an/an/an/a



CSAR



Assay Description
ChemBL affinity - Published Abbott papers


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91827
PNG
(CHEMBL232804 | Chk1_101)
Show SMILES OCc1ccc2Cc3c([nH]nc3-c3ccc(cc3)-c3ccc(O)cc3)-c2c1
Show InChI InChI=1S/C23H18N2O2/c26-13-14-1-2-18-12-21-22(24-25-23(21)20(18)11-14)17-5-3-15(4-6-17)16-7-9-19(27)10-8-16/h1-11,26-27H,12-13H2,(H,24,25)
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n/an/a 4.40n/an/an/an/an/an/a



CSAR



Assay Description
ChemBL affinity - Published Abbott papers


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91914
PNG
(Chk1_48)
Show SMILES OC1CC(CC1O)Oc1ccc(Cl)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C17H16ClN5O4/c18-9-1-2-15(27-11-4-13(24)14(25)5-11)12(3-9)22-17(26)23-16-8-20-10(6-19)7-21-16/h1-3,7-8,11,13-14,24-25H,4-5H2,(H2,21,22,23,26)
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CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91847
PNG
(Chk1_122)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(Nc3ccc(cc3NC2=O)C(C)(C)C(=O)Nc2ccc(cc2)N2CCOCC2)c1
Show InChI InChI=1S/C34H33N5O6/c1-34(2,33(41)35-24-7-9-25(10-8-24)38-14-16-45-17-15-38)23-6-12-27-29(20-23)37-32(40)26-11-4-21(18-28(26)36-27)22-5-13-30(39(42)43)31(19-22)44-3/h4-13,18-20,36H,14-17H2,1-3H3,(H,35,41)(H,37,40)
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CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50221589
PNG
(4-((6,7-dimethoxy-1,4-dihydroindeno[1,2-c]pyrazol-...)
Show SMILES COc1cc2Cc3c(n[nH]c3C#Cc3ccc(O)c(OC)c3)-c2cc1OC
Show InChI InChI=1S/C21H18N2O4/c1-25-18-8-12(5-7-17(18)24)4-6-16-15-9-13-10-19(26-2)20(27-3)11-14(13)21(15)23-22-16/h5,7-8,10-11,24H,9H2,1-3H3,(H,22,23)
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CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91866
PNG
(Chk1_143)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(Nc3cc(CC(=O)NCc4cccs4)ccc3NC2=O)c1
Show InChI InChI=1S/C27H22N4O5S/c1-36-25-14-18(6-9-24(25)31(34)35)17-5-7-20-22(13-17)29-23-11-16(4-8-21(23)30-27(20)33)12-26(32)28-15-19-3-2-10-37-19/h2-11,13-14,29H,12,15H2,1H3,(H,28,32)(H,30,33)
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CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM14605
PNG
(1-(4-amino-5-chloro-2-methoxyphenyl)-3-(5-cyanopyr...)
Show SMILES COc1cc(N)c(Cl)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C13H11ClN6O2/c1-22-11-3-9(16)8(14)2-10(11)19-13(21)20-12-6-17-7(4-15)5-18-12/h2-3,5-6H,16H2,1H3,(H2,18,19,20,21)
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CSAR



Assay Description
ChemBL affinity - Published Abbott papers


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91837
PNG
(Chk1_110)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(Nc3ccc(NC(=O)c4cn[nH]c4)cc3NC2=O)c1
Show InChI InChI=1S/C24H18N6O5/c1-35-22-9-14(3-7-21(22)30(33)34)13-2-5-17-19(8-13)28-18-6-4-16(10-20(18)29-24(17)32)27-23(31)15-11-25-26-12-15/h2-12,28H,1H3,(H,25,26)(H,27,31)(H,29,32)
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CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91859
PNG
(Chk1_136)
Show SMILES COc1cc2NC(=O)c3ccc(cc3Nc2cc1OCc1ccncc1)-c1ccc(c(OC)c1)[N+]([O-])=O
Show InChI InChI=1S/C27H22N4O6/c1-35-24-12-18(4-6-23(24)31(33)34)17-3-5-19-20(11-17)29-21-14-26(37-15-16-7-9-28-10-8-16)25(36-2)13-22(21)30-27(19)32/h3-14,29H,15H2,1-2H3,(H,30,32)
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CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50214559
PNG
(3-(4'-hydroxy-biphenyl-4-yl)-6-methoxy-2,4-dihydro...)
Show SMILES COc1cc2Cc3c(n[nH]c3-c2cc1O)-c1ccc(cc1)-c1ccc(O)cc1
Show InChI InChI=1S/C23H18N2O3/c1-28-21-11-16-10-19-22(24-25-23(19)18(16)12-20(21)27)15-4-2-13(3-5-15)14-6-8-17(26)9-7-14/h2-9,11-12,26-27H,10H2,1H3,(H,24,25)
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CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91964
PNG
(CHEMBL391449 | Chk1_95)
Show SMILES Oc1ccc(cc1)-c1ccc(cc1)-c1n[nH]c-2c1Cc1cc(O)ccc-21
Show InChI InChI=1S/C22H16N2O2/c25-17-7-5-14(6-8-17)13-1-3-15(4-2-13)21-20-12-16-11-18(26)9-10-19(16)22(20)24-23-21/h1-11,25-26H,12H2,(H,23,24)
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CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91826
PNG
(Chk1_100)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(Nc3ccc(NC(N)=O)cc3NC2=O)c1
Show InChI InChI=1S/C21H17N5O5/c1-31-19-9-12(3-7-18(19)26(29)30)11-2-5-14-16(8-11)24-15-6-4-13(23-21(22)28)10-17(15)25-20(14)27/h2-10,24H,1H3,(H,25,27)(H3,22,23,28)
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CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91845
PNG
(Chk1_120)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(Nc3ccc(CC(=O)N4CCOCC4)cc3NC2=O)c1
Show InChI InChI=1S/C26H24N4O6/c1-35-24-15-18(4-7-23(24)30(33)34)17-3-5-19-21(14-17)27-20-6-2-16(12-22(20)28-26(19)32)13-25(31)29-8-10-36-11-9-29/h2-7,12,14-15,27H,8-11,13H2,1H3,(H,28,32)
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n/an/a 6n/an/an/an/an/an/a



CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91948
PNG
(Chk1_80)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(Nc3ccc(CC(=O)N(C)C)cc3NC2=O)c1
Show InChI InChI=1S/C24H22N4O5/c1-27(2)23(29)11-14-4-8-18-20(10-14)26-24(30)17-7-5-15(12-19(17)25-18)16-6-9-21(28(31)32)22(13-16)33-3/h4-10,12-13,25H,11H2,1-3H3,(H,26,30)
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n/an/a 6n/an/an/an/an/an/a



CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91838
PNG
(Chk1_111)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(Nc3ccc(NC(=O)CCS(=O)(=O)c4ccccc4)cc3NC2=O)c1
Show InChI InChI=1S/C29H24N4O7S/c1-40-27-16-19(8-12-26(27)33(36)37)18-7-10-22-24(15-18)31-23-11-9-20(17-25(23)32-29(22)35)30-28(34)13-14-41(38,39)21-5-3-2-4-6-21/h2-12,15-17,31H,13-14H2,1H3,(H,30,34)(H,32,35)
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CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91915
PNG
(Chk1_49)
Show SMILES OC1CCC(C1)Oc1ccc(Cl)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C17H16ClN5O3/c18-10-1-4-15(26-13-3-2-12(24)6-13)14(5-10)22-17(25)23-16-9-20-11(7-19)8-21-16/h1,4-5,8-9,12-13,24H,2-3,6H2,(H2,21,22,23,25)
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CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91966
PNG
(Chk1_97)
Show SMILES COC(=O)Cc1ccc2Nc3cc(ccc3C(=O)Nc2c1)-c1cc(OC)ncc1C
Show InChI InChI=1S/C23H21N3O4/c1-13-12-24-21(29-2)11-17(13)15-5-6-16-19(10-15)25-18-7-4-14(9-22(27)30-3)8-20(18)26-23(16)28/h4-8,10-12,25H,9H2,1-3H3,(H,26,28)
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n/an/a 8n/an/an/an/an/an/a



CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91835
PNG
(Chk1_109)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(Nc3ccc(NC(=O)c4ccn[nH]4)cc3NC2=O)c1
Show InChI InChI=1S/C24H18N6O5/c1-35-22-11-14(3-7-21(22)30(33)34)13-2-5-16-19(10-13)27-17-6-4-15(12-20(17)28-23(16)31)26-24(32)18-8-9-25-29-18/h2-12,27H,1H3,(H,25,29)(H,26,32)(H,28,31)
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n/an/a 9n/an/an/an/an/an/a



CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91851
PNG
(Chk1_127)
Show SMILES COC(=O)Cc1ccc2Nc3cc(ccc3C(=O)Nc2c1)-c1cc[nH]c(=O)c1
Show InChI InChI=1S/C21H17N3O4/c1-28-20(26)9-12-2-5-16-18(8-12)24-21(27)15-4-3-13(10-17(15)23-16)14-6-7-22-19(25)11-14/h2-8,10-11,23H,9H2,1H3,(H,22,25)(H,24,27)
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n/an/a 9n/an/an/an/an/an/a



CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91953
PNG
(Chk1_85)
Show SMILES OC1CCCC(Oc2ccc(Cl)cc2NC(=O)Nc2cnc(cn2)C#N)C1O
Show InChI InChI=1S/C18H18ClN5O4/c19-10-4-5-14(28-15-3-1-2-13(25)17(15)26)12(6-10)23-18(27)24-16-9-21-11(7-20)8-22-16/h4-6,8-9,13,15,17,25-26H,1-3H2,(H2,22,23,24,27)
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CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91928
PNG
(Chk1_60)
Show SMILES CN(C)CCN(C)c1ccc(Cl)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C17H20ClN7O/c1-24(2)6-7-25(3)15-5-4-12(18)8-14(15)22-17(26)23-16-11-20-13(9-19)10-21-16/h4-5,8,10-11H,6-7H2,1-3H3,(H2,21,22,23,26)
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CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM91849
PNG
(Chk1_125)
Show SMILES COC(=O)Cc1ccc2Nc3cc(Nc4ccncc4)ccc3C(=O)Nc2c1
Show InChI InChI=1S/C21H18N4O3/c1-28-20(26)11-13-2-5-17-19(10-13)25-21(27)16-4-3-15(12-18(16)24-17)23-14-6-8-22-9-7-14/h2-10,12,24H,11H2,1H3,(H,22,23)(H,25,27)
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n/an/a 12n/an/an/an/an/an/a



CSAR



Assay Description
Abbott Kinase Enzymatics_CHK1/289 CDC25c - IC50(uM) (IC50)


CSAR 1: (2012)


Article DOI: 10.1007/s10822-016-9974-4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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