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Compile Data Set for Download or QSAR

Found 115 hits from CSIC   
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
Casein kinase I isoform delta


(Homo sapiens (Human))
BDBM50008422
PNG
(CHEMBL3235552)
Show SMILES COc1ccccc1CC(=O)Nc1nc2ccc(cc2s1)C(F)(F)F
Show InChI InChI=1S/C17H13F3N2O2S/c1-24-13-5-3-2-4-10(13)8-15(23)22-16-21-12-7-6-11(17(18,19)20)9-14(12)25-16/h2-7,9H,8H2,1H3,(H,21,22,23)
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n/an/a 10n/an/an/an/an/an/a



CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay


J Med Chem 57: 2755-72 (2014)


Article DOI: 10.1021/jm500065f
BindingDB Entry DOI: 10.7270/Q21N82NV
More data for this
Ligand-Target Pair
Casein kinase I isoform delta


(Homo sapiens (Human))
BDBM50008512
PNG
(CHEMBL3235572)
Show SMILES COc1cc(CC(=O)Nc2nc3ccc(cc3s2)C(F)(F)F)cc(OC)c1OC
Show InChI InChI=1S/C19H17F3N2O4S/c1-26-13-6-10(7-14(27-2)17(13)28-3)8-16(25)24-18-23-12-5-4-11(19(20,21)22)9-15(12)29-18/h4-7,9H,8H2,1-3H3,(H,23,24,25)
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n/an/a 15n/an/an/an/an/an/a



CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay


J Med Chem 57: 2755-72 (2014)


Article DOI: 10.1021/jm500065f
BindingDB Entry DOI: 10.7270/Q21N82NV
More data for this
Ligand-Target Pair
Casein kinase I isoform delta


(Homo sapiens (Human))
BDBM50008401
PNG
(CHEMBL3235538)
Show SMILES FC(F)(F)c1ccc2nc(NC(=O)Cc3cccc(Cl)c3)sc2c1
Show InChI InChI=1S/C16H10ClF3N2OS/c17-11-3-1-2-9(6-11)7-14(23)22-15-21-12-5-4-10(16(18,19)20)8-13(12)24-15/h1-6,8H,7H2,(H,21,22,23)
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n/an/a 23n/an/an/an/an/an/a



CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay


J Med Chem 57: 2755-72 (2014)


Article DOI: 10.1021/jm500065f
BindingDB Entry DOI: 10.7270/Q21N82NV
More data for this
Ligand-Target Pair
Casein kinase I isoform delta


(Homo sapiens (Human))
BDBM50008500
PNG
(CHEMBL3235560)
Show SMILES COc1ccc(CC(=O)Nc2nc3ccc(cc3s2)C(F)(F)F)cc1
Show InChI InChI=1S/C17H13F3N2O2S/c1-24-12-5-2-10(3-6-12)8-15(23)22-16-21-13-7-4-11(17(18,19)20)9-14(13)25-16/h2-7,9H,8H2,1H3,(H,21,22,23)
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n/an/a 33n/an/an/an/an/an/a



CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay


J Med Chem 57: 2755-72 (2014)


Article DOI: 10.1021/jm500065f
BindingDB Entry DOI: 10.7270/Q21N82NV
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 36n/an/an/an/a7.222



CSIC



Assay Description
The inhibitory activity of the compounds towards BuChE was determined following the method of Ellman using BuChE from human serum and butyrylthiochol...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Casein kinase I isoform delta


(Homo sapiens (Human))
BDBM50008496
PNG
(CHEMBL3235556)
Show SMILES COc1cccc(CC(=O)Nc2nc3ccc(cc3s2)C(F)(F)F)c1
Show InChI InChI=1S/C17H13F3N2O2S/c1-24-12-4-2-3-10(7-12)8-15(23)22-16-21-13-6-5-11(17(18,19)20)9-14(13)25-16/h2-7,9H,8H2,1H3,(H,21,22,23)
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n/an/a 42n/an/an/an/an/an/a



CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay


J Med Chem 57: 2755-72 (2014)


Article DOI: 10.1021/jm500065f
BindingDB Entry DOI: 10.7270/Q21N82NV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM29401
PNG
(tacrine-dihydropyridine hybrid (tacripyrine), 12)
Show SMILES CCOC(=O)C1C(c2ccc(OC)c(OC)c2)c2c(N)c3CCCCc3nc2N=C1C
Show InChI InChI=1S/C24H29N3O4/c1-5-31-24(28)19-13(2)26-23-21(22(25)15-8-6-7-9-16(15)27-23)20(19)14-10-11-17(29-3)18(12-14)30-4/h10-12,19-20H,5-9H2,1-4H3,(H2,25,27)
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n/an/a 45n/an/an/an/a7.222



CSIC



Assay Description
The inhibitory activity of the compounds towards hAChE was determined following the method of Ellman using AChE from human serum and acetylthiocholin...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM29400
PNG
(CHEMBL374184 | tacrine-dihydropyridine hybrid (tac...)
Show SMILES CCOC(=O)C1C(c2ccc(OC)cc2)c2c(N)c3CCCCc3nc2N=C1C
Show InChI InChI=1S/C23H27N3O3/c1-4-29-23(27)18-13(2)25-22-20(19(18)14-9-11-15(28-3)12-10-14)21(24)16-7-5-6-8-17(16)26-22/h9-12,18-19H,4-8H2,1-3H3,(H2,24,26)
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n/an/a 45n/an/an/an/an/an/a



CSIC



Assay Description
The inhibitory activity of the compounds towards AChE was determined following the spectrophotometric method of Rappaport using purified AChE from Ee...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Casein kinase I isoform delta


(Homo sapiens (Human))
BDBM50008503
PNG
(CHEMBL3235563)
Show SMILES FC(F)(F)c1ccc2nc(NC(=O)Cc3ccccc3)sc2c1
Show InChI InChI=1S/C16H11F3N2OS/c17-16(18,19)11-6-7-12-13(9-11)23-15(20-12)21-14(22)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,20,21,22)
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n/an/a 47n/an/an/an/an/an/a



CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay


J Med Chem 57: 2755-72 (2014)


Article DOI: 10.1021/jm500065f
BindingDB Entry DOI: 10.7270/Q21N82NV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM29402
PNG
(tacrine-dihydropyridine hybrid (tacripyrine), 13)
Show SMILES CCOC(=O)C1C(c2cccnc2)c2c(N)c3CCCCc3nc2N=C1C
Show InChI InChI=1S/C21H24N4O2/c1-3-27-21(26)16-12(2)24-20-18(17(16)13-7-6-10-23-11-13)19(22)14-8-4-5-9-15(14)25-20/h6-7,10-11,16-17H,3-5,8-9H2,1-2H3,(H2,22,25)
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n/an/a 47n/an/an/an/an/an/a



CSIC



Assay Description
The inhibitory activity of the compounds towards AChE was determined following the spectrophotometric method of Rappaport using purified AChE from Ee...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM29391
PNG
(CHEMBL219172 | tacrine-dihydropyridine hybrid (tac...)
Show SMILES CCOC(=O)C1C(c2ccc(F)cc2)c2c(N)c3CCCCc3nc2N=C1C
Show InChI InChI=1S/C22H24FN3O2/c1-3-28-22(27)17-12(2)25-21-19(18(17)13-8-10-14(23)11-9-13)20(24)15-6-4-5-7-16(15)26-21/h8-11,17-18H,3-7H2,1-2H3,(H2,24,26)
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n/an/a 52n/an/an/an/an/an/a



CSIC



Assay Description
The inhibitory activity of the compounds towards AChE was determined following the spectrophotometric method of Rappaport using purified AChE from Ee...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Casein kinase I isoform delta


(Homo sapiens (Human))
BDBM50008504
PNG
(CHEMBL3235564)
Show SMILES FC(F)(F)c1ccc2nc(NC(=O)Cc3ccc(Cl)c(Cl)c3)sc2c1
Show InChI InChI=1S/C16H9Cl2F3N2OS/c17-10-3-1-8(5-11(10)18)6-14(24)23-15-22-12-4-2-9(16(19,20)21)7-13(12)25-15/h1-5,7H,6H2,(H,22,23,24)
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n/an/a 56n/an/an/an/an/an/a



CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay


J Med Chem 57: 2755-72 (2014)


Article DOI: 10.1021/jm500065f
BindingDB Entry DOI: 10.7270/Q21N82NV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM29399
PNG
(CHEMBL218940 | tacrine-dihydropyridine hybrid (tac...)
Show SMILES CCOC(=O)C1C(c2cccc(OC)c2)c2c(N)c3CCCCc3nc2N=C1C
Show InChI InChI=1S/C23H27N3O3/c1-4-29-23(27)18-13(2)25-22-20(19(18)14-8-7-9-15(12-14)28-3)21(24)16-10-5-6-11-17(16)26-22/h7-9,12,18-19H,4-6,10-11H2,1-3H3,(H2,24,26)
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n/an/a 58n/an/an/an/a7.222



CSIC



Assay Description
The inhibitory activity of the compounds towards hAChE was determined following the method of Ellman using AChE from human serum and acetylthiocholin...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM29399
PNG
(CHEMBL218940 | tacrine-dihydropyridine hybrid (tac...)
Show SMILES CCOC(=O)C1C(c2cccc(OC)c2)c2c(N)c3CCCCc3nc2N=C1C
Show InChI InChI=1S/C23H27N3O3/c1-4-29-23(27)18-13(2)25-22-20(19(18)14-8-7-9-15(12-14)28-3)21(24)16-10-5-6-11-17(16)26-22/h7-9,12,18-19H,4-6,10-11H2,1-3H3,(H2,24,26)
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n/an/a 61n/an/an/an/an/an/a



CSIC



Assay Description
The inhibitory activity of the compounds towards AChE was determined following the spectrophotometric method of Rappaport using purified AChE from Ee...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Casein kinase I isoform delta


(Homo sapiens (Human))
BDBM50008411
PNG
(CHEMBL3235545)
Show SMILES FC(F)(F)c1ccc2nc(NC(=O)Cc3ccc(Cl)cc3)sc2c1
Show InChI InChI=1S/C16H10ClF3N2OS/c17-11-4-1-9(2-5-11)7-14(23)22-15-21-12-6-3-10(16(18,19)20)8-13(12)24-15/h1-6,8H,7H2,(H,21,22,23)
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n/an/a 65n/an/an/an/an/an/a



CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay


J Med Chem 57: 2755-72 (2014)


Article DOI: 10.1021/jm500065f
BindingDB Entry DOI: 10.7270/Q21N82NV
More data for this
Ligand-Target Pair
Casein kinase I isoform delta


(Homo sapiens (Human))
BDBM50008406
PNG
(CHEMBL3235542)
Show SMILES FC(F)(F)c1ccc2nc(NC(=O)Cc3ccccc3Cl)sc2c1
Show InChI InChI=1S/C16H10ClF3N2OS/c17-11-4-2-1-3-9(11)7-14(23)22-15-21-12-6-5-10(16(18,19)20)8-13(12)24-15/h1-6,8H,7H2,(H,21,22,23)
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n/an/a 68n/an/an/an/an/an/a



CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay


J Med Chem 57: 2755-72 (2014)


Article DOI: 10.1021/jm500065f
BindingDB Entry DOI: 10.7270/Q21N82NV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM29397
PNG
(tacrine-dihydropyridine hybrid (tacripyrine), 8)
Show SMILES CCOC(=O)C1C(c2ccc(cc2)-c2ccccc2)c2c(N)c3CCCCc3nc2N=C1C
Show InChI InChI=1S/C28H29N3O2/c1-3-33-28(32)23-17(2)30-27-25(26(29)21-11-7-8-12-22(21)31-27)24(23)20-15-13-19(14-16-20)18-9-5-4-6-10-18/h4-6,9-10,13-16,23-24H,3,7-8,11-12H2,1-2H3,(H2,29,31)
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n/an/a 71n/an/an/an/a7.222



CSIC



Assay Description
The inhibitory activity of the compounds towards hAChE was determined following the method of Ellman using AChE from human serum and acetylthiocholin...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Casein kinase I isoform delta


(Homo sapiens (Human))
BDBM50008509
PNG
(CHEMBL3235569)
Show SMILES COc1cc(CC(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)cc(OC)c1OC
Show InChI InChI=1S/C19H17F3N2O5S/c1-26-13-6-10(7-14(27-2)17(13)28-3)8-16(25)24-18-23-12-5-4-11(9-15(12)30-18)29-19(20,21)22/h4-7,9H,8H2,1-3H3,(H,23,24,25)
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n/an/a 79n/an/an/an/an/an/a



CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay


J Med Chem 57: 2755-72 (2014)


Article DOI: 10.1021/jm500065f
BindingDB Entry DOI: 10.7270/Q21N82NV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM29390
PNG
(CHEMBL218939 | tacrine-dihydropyridine hybrid (tac...)
Show SMILES CCOC(=O)C1C(c2ccccc2)c2c(N)c3CCCCc3nc2N=C1C
Show InChI InChI=1S/C22H25N3O2/c1-3-27-22(26)17-13(2)24-21-19(18(17)14-9-5-4-6-10-14)20(23)15-11-7-8-12-16(15)25-21/h4-6,9-10,17-18H,3,7-8,11-12H2,1-2H3,(H2,23,25)
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n/an/a 80n/an/an/an/an/an/a



CSIC



Assay Description
The inhibitory activity of the compounds towards AChE was determined following the spectrophotometric method of Rappaport using purified AChE from Ee...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Casein kinase I isoform delta


(Homo sapiens (Human))
BDBM50008399
PNG
(CHEMBL3235535)
Show SMILES Cc1ccc2nc(NC(=O)Cc3cccc(Cl)c3)sc2c1
Show InChI InChI=1S/C16H13ClN2OS/c1-10-5-6-13-14(7-10)21-16(18-13)19-15(20)9-11-3-2-4-12(17)8-11/h2-8H,9H2,1H3,(H,18,19,20)
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n/an/a 83n/an/an/an/an/an/a



CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay


J Med Chem 57: 2755-72 (2014)


Article DOI: 10.1021/jm500065f
BindingDB Entry DOI: 10.7270/Q21N82NV
More data for this
Ligand-Target Pair
Casein kinase I isoform delta


(Homo sapiens (Human))
BDBM50008499
PNG
(CHEMBL3235559)
Show SMILES FC(F)(F)c1cccc(CC(=O)Nc2nc3ccc(cc3s2)C(F)(F)F)c1
Show InChI InChI=1S/C17H10F6N2OS/c18-16(19,20)10-3-1-2-9(6-10)7-14(26)25-15-24-12-5-4-11(17(21,22)23)8-13(12)27-15/h1-6,8H,7H2,(H,24,25,26)
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n/an/a 87n/an/an/an/an/an/a



CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay


J Med Chem 57: 2755-72 (2014)


Article DOI: 10.1021/jm500065f
BindingDB Entry DOI: 10.7270/Q21N82NV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM29397
PNG
(tacrine-dihydropyridine hybrid (tacripyrine), 8)
Show SMILES CCOC(=O)C1C(c2ccc(cc2)-c2ccccc2)c2c(N)c3CCCCc3nc2N=C1C
Show InChI InChI=1S/C28H29N3O2/c1-3-33-28(32)23-17(2)30-27-25(26(29)21-11-7-8-12-22(21)31-27)24(23)20-15-13-19(14-16-20)18-9-5-4-6-10-18/h4-6,9-10,13-16,23-24H,3,7-8,11-12H2,1-2H3,(H2,29,31)
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n/an/a 90n/an/an/an/an/an/a



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Assay Description
The inhibitory activity of the compounds towards AChE was determined following the spectrophotometric method of Rappaport using purified AChE from Ee...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM29396
PNG
(CHEMBL219406 | tacrine-dihydropyridine hybrid (tac...)
Show SMILES CCOC(=O)C1C(c2ccc(C)cc2)c2c(N)c3CCCCc3nc2N=C1C
Show InChI InChI=1S/C23H27N3O2/c1-4-28-23(27)18-14(3)25-22-20(19(18)15-11-9-13(2)10-12-15)21(24)16-7-5-6-8-17(16)26-22/h9-12,18-19H,4-8H2,1-3H3,(H2,24,26)
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Assay Description
The inhibitory activity of the compounds towards AChE was determined following the spectrophotometric method of Rappaport using purified AChE from Ee...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM29401
PNG
(tacrine-dihydropyridine hybrid (tacripyrine), 12)
Show SMILES CCOC(=O)C1C(c2ccc(OC)c(OC)c2)c2c(N)c3CCCCc3nc2N=C1C
Show InChI InChI=1S/C24H29N3O4/c1-5-31-24(28)19-13(2)26-23-21(22(25)15-8-6-7-9-16(15)27-23)20(19)14-10-11-17(29-3)18(12-14)30-4/h10-12,19-20H,5-9H2,1-4H3,(H2,25,27)
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Assay Description
The inhibitory activity of the compounds towards AChE was determined following the spectrophotometric method of Rappaport using purified AChE from Ee...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM29400
PNG
(CHEMBL374184 | tacrine-dihydropyridine hybrid (tac...)
Show SMILES CCOC(=O)C1C(c2ccc(OC)cc2)c2c(N)c3CCCCc3nc2N=C1C
Show InChI InChI=1S/C23H27N3O3/c1-4-29-23(27)18-13(2)25-22-20(19(18)14-9-11-15(28-3)12-10-14)21(24)16-7-5-6-8-17(16)26-22/h9-12,18-19H,4-8H2,1-3H3,(H2,24,26)
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n/an/a 105n/an/an/an/a7.222



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Assay Description
The inhibitory activity of the compounds towards hAChE was determined following the method of Ellman using AChE from human serum and acetylthiocholin...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM29394
PNG
(CHEMBL220294 | tacrine-dihydropyridine hybrid (tac...)
Show SMILES CCOC(=O)C1C(c2cccc(c2)[N+]([O-])=O)c2c(N)c3CCCCc3nc2N=C1C
Show InChI InChI=1S/C22H24N4O4/c1-3-30-22(27)17-12(2)24-21-19(20(23)15-9-4-5-10-16(15)25-21)18(17)13-7-6-8-14(11-13)26(28)29/h6-8,11,17-18H,3-5,9-10H2,1-2H3,(H2,23,25)
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Assay Description
The inhibitory activity of the compounds towards AChE was determined following the spectrophotometric method of Rappaport using purified AChE from Ee...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM29390
PNG
(CHEMBL218939 | tacrine-dihydropyridine hybrid (tac...)
Show SMILES CCOC(=O)C1C(c2ccccc2)c2c(N)c3CCCCc3nc2N=C1C
Show InChI InChI=1S/C22H25N3O2/c1-3-27-22(26)17-13(2)24-21-19(18(17)14-9-5-4-6-10-14)20(23)15-11-7-8-12-16(15)25-21/h4-6,9-10,17-18H,3,7-8,11-12H2,1-2H3,(H2,23,25)
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Assay Description
The inhibitory activity of the compounds towards hAChE was determined following the method of Ellman using AChE from human serum and acetylthiocholin...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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Assay Description
The inhibitory activity of the compounds towards hAChE was determined following the method of Ellman using AChE from human serum and acetylthiocholin...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM29402
PNG
(tacrine-dihydropyridine hybrid (tacripyrine), 13)
Show SMILES CCOC(=O)C1C(c2cccnc2)c2c(N)c3CCCCc3nc2N=C1C
Show InChI InChI=1S/C21H24N4O2/c1-3-27-21(26)16-12(2)24-20-18(17(16)13-7-6-10-23-11-13)19(22)14-8-4-5-9-15(14)25-20/h6-7,10-11,16-17H,3-5,8-9H2,1-2H3,(H2,22,25)
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Assay Description
The inhibitory activity of the compounds towards hAChE was determined following the method of Ellman using AChE from human serum and acetylthiocholin...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM29398
PNG
(CHEMBL436302 | tacrine-dihydropyridine hybrid (tac...)
Show SMILES CCOC(=O)C1C(c2ccccc2OC)c2c(N)c3CCCCc3nc2N=C1C
Show InChI InChI=1S/C23H27N3O3/c1-4-29-23(27)18-13(2)25-22-20(19(18)15-10-6-8-12-17(15)28-3)21(24)14-9-5-7-11-16(14)26-22/h6,8,10,12,18-19H,4-5,7,9,11H2,1-3H3,(H2,24,26)
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Assay Description
The inhibitory activity of the compounds towards AChE was determined following the spectrophotometric method of Rappaport using purified AChE from Ee...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM29396
PNG
(CHEMBL219406 | tacrine-dihydropyridine hybrid (tac...)
Show SMILES CCOC(=O)C1C(c2ccc(C)cc2)c2c(N)c3CCCCc3nc2N=C1C
Show InChI InChI=1S/C23H27N3O2/c1-4-28-23(27)18-14(3)25-22-20(19(18)15-11-9-13(2)10-12-15)21(24)16-7-5-6-8-17(16)26-22/h9-12,18-19H,4-8H2,1-3H3,(H2,24,26)
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Assay Description
The inhibitory activity of the compounds towards hAChE was determined following the method of Ellman using AChE from human serum and acetylthiocholin...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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Assay Description
The inhibitory activity of the compounds towards AChE was determined following the spectrophotometric method of Rappaport using purified AChE from Ee...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Casein kinase I isoform delta


(Homo sapiens (Human))
BDBM50008508
PNG
(CHEMBL3235568)
Show SMILES COc1ccc(OC)c(CC(=O)Nc2nc3ccc(cc3s2)C(F)(F)F)c1
Show InChI InChI=1S/C18H15F3N2O3S/c1-25-12-4-6-14(26-2)10(7-12)8-16(24)23-17-22-13-5-3-11(18(19,20)21)9-15(13)27-17/h3-7,9H,8H2,1-2H3,(H,22,23,24)
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Curated by ChEMBL


Assay Description
Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay


J Med Chem 57: 2755-72 (2014)


Article DOI: 10.1021/jm500065f
BindingDB Entry DOI: 10.7270/Q21N82NV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM29394
PNG
(CHEMBL220294 | tacrine-dihydropyridine hybrid (tac...)
Show SMILES CCOC(=O)C1C(c2cccc(c2)[N+]([O-])=O)c2c(N)c3CCCCc3nc2N=C1C
Show InChI InChI=1S/C22H24N4O4/c1-3-30-22(27)17-12(2)24-21-19(20(23)15-9-4-5-10-16(15)25-21)18(17)13-7-6-8-14(11-13)26(28)29/h6-8,11,17-18H,3-5,9-10H2,1-2H3,(H2,23,25)
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Assay Description
The inhibitory activity of the compounds towards hAChE was determined following the method of Ellman using AChE from human serum and acetylthiocholin...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM29391
PNG
(CHEMBL219172 | tacrine-dihydropyridine hybrid (tac...)
Show SMILES CCOC(=O)C1C(c2ccc(F)cc2)c2c(N)c3CCCCc3nc2N=C1C
Show InChI InChI=1S/C22H24FN3O2/c1-3-28-22(27)17-12(2)25-21-19(18(17)13-8-10-14(23)11-9-13)20(24)15-6-4-5-7-16(15)26-21/h8-11,17-18H,3-7H2,1-2H3,(H2,24,26)
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n/an/a 193n/an/an/an/a7.222



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Assay Description
The inhibitory activity of the compounds towards hAChE was determined following the method of Ellman using AChE from human serum and acetylthiocholin...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM29392
PNG
(tacrine-dihydropyridine hybrid (tacripyrine), 3)
Show SMILES CCOC(=O)C1C(c2ccccc2C(F)(F)F)c2c(N)c3CCCCc3nc2N=C1C
Show InChI InChI=1S/C23H24F3N3O2/c1-3-31-22(30)17-12(2)28-21-19(20(27)14-9-5-7-11-16(14)29-21)18(17)13-8-4-6-10-15(13)23(24,25)26/h4,6,8,10,17-18H,3,5,7,9,11H2,1-2H3,(H2,27,29)
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Assay Description
The inhibitory activity of the compounds towards AChE was determined following the spectrophotometric method of Rappaport using purified AChE from Ee...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM29403
PNG
(tacrine-dihydropyridine hybrid (tacripyrine), 14)
Show SMILES CCOC(=O)C1C(c2ccncc2)c2c(N)c3CCCCc3nc2N=C1C
Show InChI InChI=1S/C21H24N4O2/c1-3-27-21(26)16-12(2)24-20-18(17(16)13-8-10-23-11-9-13)19(22)14-6-4-5-7-15(14)25-20/h8-11,16-17H,3-7H2,1-2H3,(H2,22,25)
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Assay Description
The inhibitory activity of the compounds towards AChE was determined following the spectrophotometric method of Rappaport using purified AChE from Ee...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM29403
PNG
(tacrine-dihydropyridine hybrid (tacripyrine), 14)
Show SMILES CCOC(=O)C1C(c2ccncc2)c2c(N)c3CCCCc3nc2N=C1C
Show InChI InChI=1S/C21H24N4O2/c1-3-27-21(26)16-12(2)24-20-18(17(16)13-8-10-23-11-9-13)19(22)14-6-4-5-7-15(14)25-20/h8-11,16-17H,3-7H2,1-2H3,(H2,22,25)
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Assay Description
The inhibitory activity of the compounds towards hAChE was determined following the method of Ellman using AChE from human serum and acetylthiocholin...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM29392
PNG
(tacrine-dihydropyridine hybrid (tacripyrine), 3)
Show SMILES CCOC(=O)C1C(c2ccccc2C(F)(F)F)c2c(N)c3CCCCc3nc2N=C1C
Show InChI InChI=1S/C23H24F3N3O2/c1-3-31-22(30)17-12(2)28-21-19(20(27)14-9-5-7-11-16(14)29-21)18(17)13-8-4-6-10-15(13)23(24,25)26/h4,6,8,10,17-18H,3,5,7,9,11H2,1-2H3,(H2,27,29)
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Assay Description
The inhibitory activity of the compounds towards hAChE was determined following the method of Ellman using AChE from human serum and acetylthiocholin...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM29398
PNG
(CHEMBL436302 | tacrine-dihydropyridine hybrid (tac...)
Show SMILES CCOC(=O)C1C(c2ccccc2OC)c2c(N)c3CCCCc3nc2N=C1C
Show InChI InChI=1S/C23H27N3O3/c1-4-29-23(27)18-13(2)25-22-20(19(18)15-10-6-8-12-17(15)28-3)21(24)14-9-5-7-11-16(14)26-22/h6,8,10,12,18-19H,4-5,7,9,11H2,1-3H3,(H2,24,26)
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Assay Description
The inhibitory activity of the compounds towards hAChE was determined following the method of Ellman using AChE from human serum and acetylthiocholin...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Casein kinase I isoform delta


(Homo sapiens (Human))
BDBM50008417
PNG
(CHEMBL3235548)
Show SMILES COc1ccccc1CC(=O)Nc1nc2ccc(Br)cc2s1
Show InChI InChI=1S/C16H13BrN2O2S/c1-21-13-5-3-2-4-10(13)8-15(20)19-16-18-12-7-6-11(17)9-14(12)22-16/h2-7,9H,8H2,1H3,(H,18,19,20)
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Curated by ChEMBL


Assay Description
Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay


J Med Chem 57: 2755-72 (2014)


Article DOI: 10.1021/jm500065f
BindingDB Entry DOI: 10.7270/Q21N82NV
More data for this
Ligand-Target Pair
Casein kinase I isoform delta


(Homo sapiens (Human))
BDBM50008420
PNG
(CHEMBL3235551)
Show SMILES COc1ccccc1CC(=O)Nc1nc2ccc(C)cc2s1
Show InChI InChI=1S/C17H16N2O2S/c1-11-7-8-13-15(9-11)22-17(18-13)19-16(20)10-12-5-3-4-6-14(12)21-2/h3-9H,10H2,1-2H3,(H,18,19,20)
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n/an/a 290n/an/an/an/an/an/a



CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay


J Med Chem 57: 2755-72 (2014)


Article DOI: 10.1021/jm500065f
BindingDB Entry DOI: 10.7270/Q21N82NV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM29393
PNG
(CHEMBL219400 | tacrine-dihydropyridine hybrid (tac...)
Show SMILES CCOC(=O)C1C(c2ccccc2[N+]([O-])=O)c2c(N)c3CCCCc3nc2N=C1C
Show InChI InChI=1S/C22H24N4O4/c1-3-30-22(27)17-12(2)24-21-19(20(23)13-8-4-6-10-15(13)25-21)18(17)14-9-5-7-11-16(14)26(28)29/h5,7,9,11,17-18H,3-4,6,8,10H2,1-2H3,(H2,23,25)
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Assay Description
The inhibitory activity of the compounds towards AChE was determined following the spectrophotometric method of Rappaport using purified AChE from Ee...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM29395
PNG
(CHEMBL219405 | tacrine-dihydropyridine hybrid (tac...)
Show SMILES CCOC(=O)C1C(c2ccc(cc2)[N+]([O-])=O)c2c(N)c3CCCCc3nc2N=C1C
Show InChI InChI=1S/C22H24N4O4/c1-3-30-22(27)17-12(2)24-21-19(20(23)15-6-4-5-7-16(15)25-21)18(17)13-8-10-14(11-9-13)26(28)29/h8-11,17-18H,3-7H2,1-2H3,(H2,23,25)
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n/an/a 309n/an/an/an/a7.222



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Assay Description
The inhibitory activity of the compounds towards hAChE was determined following the method of Ellman using AChE from human serum and acetylthiocholin...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Casein kinase I isoform delta


(Homo sapiens (Human))
BDBM50008418
PNG
(CHEMBL3235549)
Show SMILES COc1ccccc1CC(=O)Nc1nc2ccc(Cl)cc2s1
Show InChI InChI=1S/C16H13ClN2O2S/c1-21-13-5-3-2-4-10(13)8-15(20)19-16-18-12-7-6-11(17)9-14(12)22-16/h2-7,9H,8H2,1H3,(H,18,19,20)
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CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay


J Med Chem 57: 2755-72 (2014)


Article DOI: 10.1021/jm500065f
BindingDB Entry DOI: 10.7270/Q21N82NV
More data for this
Ligand-Target Pair
Casein kinase I isoform delta


(Homo sapiens (Human))
BDBM49375
PNG
(MLS000527505 | N-(1,3-benzothiazol-2-yl)-2-phenyl-...)
Show SMILES O=C(Cc1ccccc1)Nc1nc2ccccc2s1
Show InChI InChI=1S/C15H12N2OS/c18-14(10-11-6-2-1-3-7-11)17-15-16-12-8-4-5-9-13(12)19-15/h1-9H,10H2,(H,16,17,18)
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n/an/a 330n/an/an/an/an/an/a



CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay


J Med Chem 57: 2755-72 (2014)


Article DOI: 10.1021/jm500065f
BindingDB Entry DOI: 10.7270/Q21N82NV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM29393
PNG
(CHEMBL219400 | tacrine-dihydropyridine hybrid (tac...)
Show SMILES CCOC(=O)C1C(c2ccccc2[N+]([O-])=O)c2c(N)c3CCCCc3nc2N=C1C
Show InChI InChI=1S/C22H24N4O4/c1-3-30-22(27)17-12(2)24-21-19(20(23)13-8-4-6-10-15(13)25-21)18(17)14-9-5-7-11-16(14)26(28)29/h5,7,9,11,17-18H,3-4,6,8,10H2,1-2H3,(H2,23,25)
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Assay Description
The inhibitory activity of the compounds towards hAChE was determined following the method of Ellman using AChE from human serum and acetylthiocholin...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Casein kinase I isoform delta


(Homo sapiens (Human))
BDBM50008497
PNG
(CHEMBL3235557)
Show SMILES COc1cccc(CC(=O)Nc2nc3ccc(OC)cc3s2)c1
Show InChI InChI=1S/C17H16N2O3S/c1-21-12-5-3-4-11(8-12)9-16(20)19-17-18-14-7-6-13(22-2)10-15(14)23-17/h3-8,10H,9H2,1-2H3,(H,18,19,20)
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CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay


J Med Chem 57: 2755-72 (2014)


Article DOI: 10.1021/jm500065f
BindingDB Entry DOI: 10.7270/Q21N82NV
More data for this
Ligand-Target Pair
Casein kinase I isoform delta


(Homo sapiens (Human))
BDBM50008514
PNG
(CHEMBL3235573)
Show SMILES FC(F)(F)c1ccc2nc(NC(=O)CC3CCCCC3)sc2c1
Show InChI InChI=1S/C16H17F3N2OS/c17-16(18,19)11-6-7-12-13(9-11)23-15(20-12)21-14(22)8-10-4-2-1-3-5-10/h6-7,9-10H,1-5,8H2,(H,20,21,22)
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CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay


J Med Chem 57: 2755-72 (2014)


Article DOI: 10.1021/jm500065f
BindingDB Entry DOI: 10.7270/Q21N82NV
More data for this
Ligand-Target Pair
Casein kinase I isoform delta


(Homo sapiens (Human))
BDBM50008515
PNG
(CHEMBL3235574)
Show SMILES CC(C)(C)CC(=O)Nc1nc2ccc(cc2s1)C(F)(F)F
Show InChI InChI=1S/C14H15F3N2OS/c1-13(2,3)7-11(20)19-12-18-9-5-4-8(14(15,16)17)6-10(9)21-12/h4-6H,7H2,1-3H3,(H,18,19,20)
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n/an/a 460n/an/an/an/an/an/a



CSIC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CK-1delta using casein as substrate after 60 mins by Kinase-Glo assay


J Med Chem 57: 2755-72 (2014)


Article DOI: 10.1021/jm500065f
BindingDB Entry DOI: 10.7270/Q21N82NV
More data for this
Ligand-Target Pair
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