Compile Data Set for Download or QSAR

Found 140 hits of Enzyme Inhibition Constant Data   

TargetCHK1_Kinase(Homo sapiens (Human))
D3R

LigandPNGBDBM225361(Chk1_103)
Show SMILES CC(=O)Nc1cccc(c1)-c1[nH]nc-2c1Cc1cc(ccc-21)C(N)=O
Show InChI InChI=1S/C19H16N4O2/c1-10(24)21-14-4-2-3-11(8-14)17-16-9-13-7-12(19(20)25)5-6-15(13)18(16)23-22-17/h2-8H,9H2,1H3,(H2,20,25)(H,21,24)(H,22,23)
Affinity DataKi:  58.7nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
Target InfoPDB
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Ligand InfoPC cidPC sid
In DepthDetails PubMed
TargetCHK1_Kinase(Homo sapiens (Human))
D3R

LigandPNGBDBM225355(Chk1_78)
Show SMILES COc1cc(ccc1O)-c1ccc(cc1)-c1[nH]nc-2c1Cc1cc(CNC3CCC(O)CC3)ccc-21
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)
Affinity DataKi:  59.4nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
Target InfoPDB
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Ligand InfoPC cidPC sid
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TargetCHK1_Kinase(Homo sapiens (Human))
D3R

LigandPNGBDBM91834(Chk1_108)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(Nc3ccc(NC(=O)Cc4cnc[nH]4)cc3NC2=O)c1
Show InChI InChI=1S/C25H20N6O5/c1-36-23-9-15(3-7-22(23)31(34)35)14-2-5-18-20(8-14)29-19-6-4-16(10-21(19)30-25(18)33)28-24(32)11-17-12-26-13-27-17/h2-10,12-13,29H,11H2,1H3,(H,26,27)(H,28,32)(H,30,33)
Affinity DataKi:  64.2nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
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Ligand InfoPC cidPC sid
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TargetCHK1_Kinase(Homo sapiens (Human))
D3R

LigandPNGBDBM91846(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)
Affinity DataKi:  64.4nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
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TargetCHK1_Kinase(Homo sapiens (Human))
D3R

LigandPNGBDBM91926(Chk1_59)
Show SMILES Clc1ccc(OCC2CCCCC2)c(NC(=O)Nc2cnc(cn2)C#N)c1
Show InChI InChI=1S/C19H20ClN5O2/c20-14-6-7-17(27-12-13-4-2-1-3-5-13)16(8-14)24-19(26)25-18-11-22-15(9-21)10-23-18/h6-8,10-11,13H,1-5,12H2,(H2,23,24,25,26)
Affinity DataKi:  65.7nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
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TargetCHK1_Kinase(Homo sapiens (Human))
D3R

LigandPNGBDBM91839(Chk1_112)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(Nc3ccc(NC(=O)c4ccccn4)cc3NC2=O)c1
Show InChI InChI=1S/C26H19N5O5/c1-36-24-13-16(6-10-23(24)31(34)35)15-5-8-18-21(12-15)29-19-9-7-17(14-22(19)30-25(18)32)28-26(33)20-4-2-3-11-27-20/h2-14,29H,1H3,(H,28,33)(H,30,32)
Affinity DataKi:  66.6nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
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TargetCHK1_Kinase(Homo sapiens (Human))
D3R

LigandPNGBDBM91828(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)
Affinity DataKi:  75.6nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
Target InfoPDB
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TargetCHK1_Kinase(Homo sapiens (Human))
D3R

LigandPNGBDBM91939(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)
Affinity DataKi:  76.8nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
Target InfoPDB
GoogleScholar
TargetCHK1_Kinase(Homo sapiens (Human))
D3R

LigandPNGBDBM225372(Chk1_128)
Show SMILES COc1cc(\C=C\c2[nH]nc-3c2Cc2ccccc-32)ccc1O
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+
Affinity DataKi:  96.6nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
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Ligand InfoPC cidPC sid
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TargetCHK1_Kinase(Homo sapiens (Human))
D3R

LigandPNGBDBM91899(Chk1_33)
Show SMILES OC(=O)Cc1ccc2Nc3cc(Cl)ccc3C(=O)Nc2c1
Show InChI InChI=1S/C15H11ClN2O3/c16-9-2-3-10-12(7-9)17-11-4-1-8(6-14(19)20)5-13(11)18-15(10)21/h1-5,7,17H,6H2,(H,18,21)(H,19,20)
Affinity DataKi:  106nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
Target InfoPDB
GoogleScholar
TargetCHK1_Kinase(Homo sapiens (Human))
D3R

LigandPNGBDBM91902(Chk1_36)
Show SMILES COc1cc(ccc1O)-c1ccc2c(Nc3ccc(cc3NC2=O)C(=O)NCCCN2CCOCC2)c1
Show InChI InChI=1S/C28H30N4O5/c1-36-26-17-19(5-8-25(26)33)18-3-6-21-23(15-18)30-22-7-4-20(16-24(22)31-28(21)35)27(34)29-9-2-10-32-11-13-37-14-12-32/h3-8,15-17,30,33H,2,9-14H2,1H3,(H,29,34)(H,31,35)
Affinity DataKi:  121nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
Target InfoPDB
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TargetCHK1_Kinase(Homo sapiens (Human))
D3R

LigandPNGBDBM225342(Chk1_44 | Chk1_46)
Show SMILES OC1CCC(CC1)NCc1ccc-2c(Cc3c-2n[nH]c3-c2ccc(O)cc2)c1
Show InChI InChI=1S/C23H25N3O2/c27-18-6-2-15(3-7-18)22-21-12-16-11-14(1-10-20(16)23(21)26-25-22)13-24-17-4-8-19(28)9-5-17/h1-3,6-7,10-11,17,19,24,27-28H,4-5,8-9,12-13H2,(H,25,26)
Affinity DataKi:  122nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
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Ligand InfoPC cidPC sid
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TargetCHK1_Kinase(Homo sapiens (Human))
D3R

LigandPNGBDBM91887(Chk1_22)
Show SMILES COC(=O)C1CCCN1C(=O)c1ccc2Nc3cc(ccc3C(=O)Nc2c1)-c1ccc(O)c(OC)c1
Show InChI InChI=1S/C27H25N3O6/c1-35-24-14-16(7-10-23(24)31)15-5-8-18-20(12-15)28-19-9-6-17(13-21(19)29-25(18)32)26(33)30-11-3-4-22(30)27(34)36-2/h5-10,12-14,22,28,31H,3-4,11H2,1-2H3,(H,29,32)
Affinity DataKi:  128nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
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TargetCHK1_Kinase(Homo sapiens (Human))
D3R

LigandPNGBDBM91903(Chk1_37)
Show SMILES COc1cc(ccc1O)-c1ccc2c(Nc3ccc(cc3NC2=O)C(=O)N2CCCC2C(O)=O)c1
Show InChI InChI=1S/C26H23N3O6/c1-35-23-13-15(6-9-22(23)30)14-4-7-17-19(11-14)27-18-8-5-16(12-20(18)28-24(17)31)25(32)29-10-2-3-21(29)26(33)34/h4-9,11-13,21,27,30H,2-3,10H2,1H3,(H,28,31)(H,33,34)
Affinity DataKi:  139nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
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TargetCHK1_Kinase(Homo sapiens (Human))
D3R

LigandPNGBDBM91951(Chk1_83)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(Nc3ccc(cc3NC2=O)-c2cccc(N)c2)c1
Show InChI InChI=1S/C26H20N4O4/c1-34-25-14-18(7-10-24(25)30(32)33)16-5-8-20-22(12-16)28-21-9-6-17(13-23(21)29-26(20)31)15-3-2-4-19(27)11-15/h2-14,28H,27H2,1H3,(H,29,31)
Affinity DataKi:  146nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
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TargetCHK1_Kinase(Homo sapiens (Human))
D3R

LigandPNGBDBM91942(Chk1_73)
Show SMILES OC(=O)c1ccc(NC(=O)Nc2cnc(cn2)C#N)c(OC(F)(F)F)c1
Show InChI InChI=1S/C14H8F3N5O4/c15-14(16,17)26-10-3-7(12(23)24)1-2-9(10)21-13(25)22-11-6-19-8(4-18)5-20-11/h1-3,5-6H,(H,23,24)(H2,20,21,22,25)
Affinity DataKi:  168nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
Target InfoPDB
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TargetCHK1_Kinase(Homo sapiens (Human))
D3R

LigandPNGBDBM225341(Chk1_25)
Show SMILES CC1CCC(CC1)NCc1ccc-2c(Cc3c-2n[nH]c3-c2ccc(cc2)-c2ccc(O)cc2)c1
Show InChI InChI=1S/C30H31N3O/c1-19-2-11-25(12-3-19)31-18-20-4-15-27-24(16-20)17-28-29(32-33-30(27)28)23-7-5-21(6-8-23)22-9-13-26(34)14-10-22/h4-10,13-16,19,25,31,34H,2-3,11-12,17-18H2,1H3,(H,32,33)
Affinity DataKi:  173nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
Target InfoPDB
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Ligand InfoPC cidPC sid
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TargetCHK1_Kinase(Homo sapiens (Human))
D3R

LigandPNGBDBM225333(Chk1_4)
Show SMILES COc1cc2Cc3c(n[nH]c3-c3ccc(O)cc3)-c2cc1OC
Show InChI InChI=1S/C18H16N2O3/c1-22-15-8-11-7-14-17(10-3-5-12(21)6-4-10)19-20-18(14)13(11)9-16(15)23-2/h3-6,8-9,21H,7H2,1-2H3,(H,19,20)
Affinity DataKi:  178nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
Target InfoPDB
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Ligand InfoPC cidPC sidPDB
TargetCHK1_Kinase(Homo sapiens (Human))
D3R

LigandPNGBDBM91929(Chk1_61)
Show SMILES COC(=O)Cc1ccc2Nc3cc(ccc3C(=O)Nc2c1)-c1cccc(c1)C#N
Show InChI InChI=1S/C23H17N3O3/c1-29-22(27)11-14-5-8-19-21(10-14)26-23(28)18-7-6-17(12-20(18)25-19)16-4-2-3-15(9-16)13-24/h2-10,12,25H,11H2,1H3,(H,26,28)
Affinity DataKi:  192nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
Target InfoPDB
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TargetCHK1_Kinase(Homo sapiens (Human))
D3R

LigandPNGBDBM91886(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)
Affinity DataKi:  205nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
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TargetCHK1_Kinase(Homo sapiens (Human))
D3R

LigandPNGBDBM225353(Chk1_68)
Show SMILES OCC(O)CNC(=O)c1ccc(o1)-c1[nH]nc-2c1Cc1cc(CNC3CCC(O)CC3)ccc-21
Affinity DataKi:  237nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
Target InfoPDB
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Ligand InfoPC cidPC sid
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TargetCHK1_Kinase(Homo sapiens (Human))
D3R

LigandPNGBDBM91924(Chk1_57)
Show SMILES NNC(=O)c1ccc(s1)-c1[nH]nc-2c1Cc1cc(CNC3CCC(O)CC3)ccc-21
Show InChI InChI=1S/C22H25N5O2S/c23-25-22(29)19-8-7-18(30-19)21-17-10-13-9-12(1-6-16(13)20(17)26-27-21)11-24-14-2-4-15(28)5-3-14/h1,6-9,14-15,24,28H,2-5,10-11,23H2,(H,25,29)(H,26,27)
Affinity DataKi:  247nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
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TargetCHK1_Kinase(Homo sapiens (Human))
D3R

LigandPNGBDBM91901(Chk1_35)
Show SMILES OC(=O)c1ccc(Cl)cc1Nc1ccc2c(Nc3ccccc3NC2=O)c1
Show InChI InChI=1S/C20H14ClN3O3/c21-11-5-7-14(20(26)27)17(9-11)22-12-6-8-13-18(10-12)23-15-3-1-2-4-16(15)24-19(13)25/h1-10,22-23H,(H,24,25)(H,26,27)
Affinity DataKi:  263nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
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Ligand InfoPC cidPC sid
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TargetCHK1_Kinase(Homo sapiens (Human))
D3R

LigandPNGBDBM225352(Chk1_67)
Show SMILES OC1CCC(CC1)NCc1ccc-2c(Cc3c-2n[nH]c3-c2ccoc2)c1
Show InChI InChI=1S/C21H23N3O2/c25-17-4-2-16(3-5-17)22-11-13-1-6-18-15(9-13)10-19-20(23-24-21(18)19)14-7-8-26-12-14/h1,6-9,12,16-17,22,25H,2-5,10-11H2,(H,23,24)
Affinity DataKi:  272nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
Target InfoPDB
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Ligand InfoPC cidPC sidPDB
TargetCHK1_Kinase(Homo sapiens (Human))
D3R

LigandPNGBDBM91908(Chk1_42)
Show SMILES OC1CCN(C1)c1ccc(cc1NC(=O)Nc1cnc(cn1)C#N)C#N
Show InChI InChI=1S/C17H15N7O2/c18-6-11-1-2-15(24-4-3-13(25)10-24)14(5-11)22-17(26)23-16-9-20-12(7-19)8-21-16/h1-2,5,8-9,13,25H,3-4,10H2,(H2,21,22,23,26)
Affinity DataKi:  311nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
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TargetCHK1_Kinase(Homo sapiens (Human))
D3R

LigandPNGBDBM91933(Chk1_65)
Show SMILES COc1cc(ccn1)-c1ccc2c(Nc3ccc(CC(O)=O)cc3NC2=O)c1
Show InChI InChI=1S/C21H17N3O4/c1-28-19-11-14(6-7-22-19)13-3-4-15-17(10-13)23-16-5-2-12(9-20(25)26)8-18(16)24-21(15)27/h2-8,10-11,23H,9H2,1H3,(H,24,27)(H,25,26)
Affinity DataKi:  369nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
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TargetCHK1_Kinase(Homo sapiens (Human))
D3R

LigandPNGBDBM91917(Chk1_50)
Show SMILES CCOC(=O)CCCCCOc1ccc(Cl)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C20H22ClN5O4/c1-2-29-19(27)6-4-3-5-9-30-17-8-7-14(21)10-16(17)25-20(28)26-18-13-23-15(11-22)12-24-18/h7-8,10,12-13H,2-6,9H2,1H3,(H2,24,25,26,28)
Affinity DataKi:  380nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
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TargetCHK1_Kinase(Homo sapiens (Human))
D3R

LigandPNGBDBM225350(Chk1_62)
Show SMILES COC(=O)c1ccc(o1)-c1[nH]nc-2c1Cc1cc(CNC3CCC(O)CC3)ccc-21
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)
Affinity DataKi:  390nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
Target InfoPDB
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Ligand InfoPC cidPC sidPDB
TargetCHK1_Kinase(Homo sapiens (Human))
D3R

LigandPNGBDBM91907(Chk1_41)
Show SMILES CN(CC(O)c1ccccc1)c1ccc(Cl)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C21H19ClN6O2/c1-28(13-19(29)14-5-3-2-4-6-14)18-8-7-15(22)9-17(18)26-21(30)27-20-12-24-16(10-23)11-25-20/h2-9,11-12,19,29H,13H2,1H3,(H2,25,26,27,30)
Affinity DataKi:  423nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
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Ligand InfoPC cidPC sid
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TargetCHK1_Kinase(Homo sapiens (Human))
D3R

LigandPNGBDBM225340(Chk1_24)
Show SMILES CC1CCC(CC1)NCc1ccc-2c(Cc3c-2n[nH]c3-c2ccc3cc(O)ccc3c2)c1
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)
Affinity DataKi:  459nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
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Ligand InfoPC cidPC sid
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TargetCHK1_Kinase(Homo sapiens (Human))
D3R

LigandPNGBDBM91919(Chk1_52)
Show SMILES Cc1ccc(s1)-c1[nH]nc-2c1Cc1cc(CNC3CCC(O)CC3)ccc-21
Show InChI InChI=1S/C22H25N3OS/c1-13-2-9-20(27-13)22-19-11-15-10-14(3-8-18(15)21(19)24-25-22)12-23-16-4-6-17(26)7-5-16/h2-3,8-10,16-17,23,26H,4-7,11-12H2,1H3,(H,24,25)
Affinity DataKi:  500nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
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D3R

LigandPNGBDBM91854(Chk1_13)
Show SMILES Nc1ccc(Cl)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C12H9ClN6O/c13-7-1-2-9(15)10(3-7)18-12(20)19-11-6-16-8(4-14)5-17-11/h1-3,5-6H,15H2,(H2,17,18,19,20)
Affinity DataKi:  535nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
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D3R

LigandPNGBDBM91856(Chk1_132)
Show SMILES Fc1cc(ccc1Cl)-c1ccc2c(Nc3ccc(CC(=O)Nc4ccc(cc4)N4CCOCC4)cc3NC2=O)c1
Show InChI InChI=1S/C31H26ClFN4O3/c32-25-9-3-20(17-26(25)33)21-2-8-24-28(18-21)35-27-10-1-19(15-29(27)36-31(24)39)16-30(38)34-22-4-6-23(7-5-22)37-11-13-40-14-12-37/h1-10,15,17-18,35H,11-14,16H2,(H,34,38)(H,36,39)
Affinity DataKi:  777nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
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D3R

LigandPNGBDBM91931(Chk1_63)
Show SMILES OC1CCC(CC1)NCc1ccc-2c(Cc3c-2n[nH]c3-c2ccc(s2)-c2ccc(C=O)s2)c1
Show InChI InChI=1S/C26H25N3O2S2/c30-14-19-6-8-22(32-19)23-9-10-24(33-23)26-21-12-16-11-15(1-7-20(16)25(21)28-29-26)13-27-17-2-4-18(31)5-3-17/h1,6-11,14,17-18,27,31H,2-5,12-13H2,(H,28,29)
Affinity DataKi:  949nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
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LigandPNGBDBM91891(Chk1_26)
Show SMILES CCCN(CC)c1ccc(cc1NC(=O)Nc1cnc(cn1)C#N)C#N
Show InChI InChI=1S/C18H19N7O/c1-3-7-25(4-2)16-6-5-13(9-19)8-15(16)23-18(26)24-17-12-21-14(10-20)11-22-17/h5-6,8,11-12H,3-4,7H2,1-2H3,(H2,22,23,24,26)
Affinity DataKi:  1.07E+3nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
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D3R

LigandPNGBDBM91947(Chk1_79)
Show SMILES COc1ccc(Cl)cc1NC(=O)Nc1ccc(I)cn1
Show InChI InChI=1S/C13H11ClIN3O2/c1-20-11-4-2-8(14)6-10(11)17-13(19)18-12-5-3-9(15)7-16-12/h2-7H,1H3,(H2,16,17,18,19)
Affinity DataKi:  1.09E+3nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
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D3R

LigandPNGBDBM225363(Chk1_106)
Show SMILES Oc1ccc-2c(Cc3c-2n[nH]c3-c2ccc(cc2)-c2cc[nH]c(=O)c2)c1
Show InChI InChI=1S/C21H15N3O2/c25-16-5-6-17-15(9-16)10-18-20(23-24-21(17)18)13-3-1-12(2-4-13)14-7-8-22-19(26)11-14/h1-9,11,25H,10H2,(H,22,26)(H,23,24)
Affinity DataKi:  1.25E+3nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
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D3R

LigandPNGBDBM91945(Chk1_77)
Show SMILES CC(C)(C)OC(=O)N1CCC(C1)Oc1ccc(cc1NC(=O)Nc1cnc(cn1)C#N)C#N
Show InChI InChI=1S/C22H23N7O4/c1-22(2,3)33-21(31)29-7-6-16(13-29)32-18-5-4-14(9-23)8-17(18)27-20(30)28-19-12-25-15(10-24)11-26-19/h4-5,8,11-12,16H,6-7,13H2,1-3H3,(H2,26,27,28,30)
Affinity DataKi:  1.53E+3nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
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LigandPNGBDBM225351(Chk1_66)
Show SMILES OC1CCC(CC1)NCc1ccc-2c(Cc3c-2n[nH]c3-c2ccc(o2)C(O)=O)c1
Show InChI InChI=1S/C22H23N3O4/c26-15-4-2-14(3-5-15)23-11-12-1-6-16-13(9-12)10-17-20(16)24-25-21(17)18-7-8-19(29-18)22(27)28/h1,6-9,14-15,23,26H,2-5,10-11H2,(H,24,25)(H,27,28)
Affinity DataKi:  1.56E+3nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
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LigandPNGBDBM91967(Chk1_98)
Show SMILES COc1cc(ccc1[N+]([O-])=O)-c1ccc2c(c1)N(C)c1ccccc1NC2=O
Show InChI InChI=1S/C21H17N3O4/c1-23-17-6-4-3-5-16(17)22-21(25)15-9-7-13(11-19(15)23)14-8-10-18(24(26)27)20(12-14)28-2/h3-12H,1-2H3,(H,22,25)
Affinity DataKi:  1.64E+3nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
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LigandPNGBDBM225346(Chk1_53)
Show SMILES OC1CCC(CC1)NCc1ccc-2c(Cc3c-2n[nH]c3-c2ccc[nH]2)c1
Show InChI InChI=1S/C21H24N4O/c26-16-6-4-15(5-7-16)23-12-13-3-8-17-14(10-13)11-18-20(17)24-25-21(18)19-2-1-9-22-19/h1-3,8-10,15-16,22-23,26H,4-7,11-12H2,(H,24,25)
Affinity DataKi:  1.66E+3nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
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LigandPNGBDBM225342(Chk1_44 | Chk1_46)
Show SMILES OC1CCC(CC1)NCc1ccc-2c(Cc3c-2n[nH]c3-c2ccc(O)cc2)c1
Show InChI InChI=1S/C23H25N3O2/c27-18-6-2-15(3-7-18)22-21-12-16-11-14(1-10-20(16)23(21)26-25-22)13-24-17-4-8-19(28)9-5-17/h1-3,6-7,10-11,17,19,24,27-28H,4-5,8-9,12-13H2,(H,25,26)
Affinity DataKi:  1.79E+3nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
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LigandPNGBDBM91900(Chk1_34)
Show SMILES COc1ccc(Cl)cc1NC(=O)Nc1cc(C(O)=O)c(cn1)C#N
Show InChI InChI=1S/C15H11ClN4O4/c1-24-12-3-2-9(16)4-11(12)19-15(23)20-13-5-10(14(21)22)8(6-17)7-18-13/h2-5,7H,1H3,(H,21,22)(H2,18,19,20,23)
Affinity DataKi:  1.91E+3nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
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LigandPNGBDBM225344(Chk1_47)
Show SMILES CC1CCC(CC1)NCc1ccc-2c(Cc3c-2n[nH]c3-c2ccccc2F)c1
Show InChI InChI=1S/C24H26FN3/c1-15-6-9-18(10-7-15)26-14-16-8-11-19-17(12-16)13-21-23(19)27-28-24(21)20-4-2-3-5-22(20)25/h2-5,8,11-12,15,18,26H,6-7,9-10,13-14H2,1H3,(H,27,28)
Affinity DataKi:  2.07E+3nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
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LigandPNGBDBM225335(Chk1_15)
Show SMILES CC1CCC(CC1)NCc1ccc-2c(Cc3c-2n[nH]c3-c2ccc3OCOc3c2)c1
Show InChI InChI=1S/C25H27N3O2/c1-15-2-6-19(7-3-15)26-13-16-4-8-20-18(10-16)11-21-24(27-28-25(20)21)17-5-9-22-23(12-17)30-14-29-22/h4-5,8-10,12,15,19,26H,2-3,6-7,11,13-14H2,1H3,(H,27,28)
Affinity DataKi:  2.10E+3nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
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LigandPNGBDBM91932(Chk1_64)
Show SMILES OC(=O)Cc1ccc2Nc3cc(ccc3C(=O)Nc2c1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C21H15N3O5/c25-20(26)9-12-4-7-17-19(8-12)23-21(27)16-6-5-14(11-18(16)22-17)13-2-1-3-15(10-13)24(28)29/h1-8,10-11,22H,9H2,(H,23,27)(H,25,26)
Affinity DataKi:  2.19E+3nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
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LigandPNGBDBM91860(Chk1_137)
Show SMILES COC(=O)Cc1ccc2Nc3cc(N)ccc3C(=O)Nc2c1
Show InChI InChI=1S/C16H15N3O3/c1-22-15(20)7-9-2-5-12-14(6-9)19-16(21)11-4-3-10(17)8-13(11)18-12/h2-6,8,18H,7,17H2,1H3,(H,19,21)
Affinity DataKi:  2.44E+3nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
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LigandPNGBDBM91891(Chk1_26)
Show SMILES CCCN(CC)c1ccc(cc1NC(=O)Nc1cnc(cn1)C#N)C#N
Show InChI InChI=1S/C18H19N7O/c1-3-7-25(4-2)16-6-5-13(9-19)8-15(16)23-18(26)24-17-12-21-14(10-20)11-22-17/h5-6,8,11-12H,3-4,7H2,1-2H3,(H2,22,23,24,26)
Affinity DataKi:  2.78E+3nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
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LigandPNGBDBM91905(Chk1_39)
Show SMILES CCC1CCCCN1c1ccc(Br)cc1NC(=O)Nc1cnc(cn1)C#N
Show InChI InChI=1S/C19H21BrN6O/c1-2-15-5-3-4-8-26(15)17-7-6-13(20)9-16(17)24-19(27)25-18-12-22-14(10-21)11-23-18/h6-7,9,11-12,15H,2-5,8H2,1H3,(H2,23,24,25,27)
Affinity DataKi:  3.26E+3nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
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LigandPNGBDBM91965(Chk1_96)
Show SMILES COc1cc(ccc1C(=O)N1CCCC1CO)-c1ccc2c(Nc3ccccc3NC2=O)c1
Show InChI InChI=1S/C26H25N3O4/c1-33-24-14-17(9-11-20(24)26(32)29-12-4-5-18(29)15-30)16-8-10-19-23(13-16)27-21-6-2-3-7-22(21)28-25(19)31/h2-3,6-11,13-14,18,27,30H,4-5,12,15H2,1H3,(H,28,31)
Affinity DataKi:  3.59E+3nMAssay Description:33P-Radiometric_Method1More data for this Ligand-Target Pair
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