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Compile Data Set for Download or QSAR

Found 360 hits with Last Name = 'deegan' and Initial = 't'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50353767
PNG
(CHEMBL1829430)
Show SMILES CCC(N(CCCN)C(=O)c1ccc(C)cc1)c1nc2snc(C)c2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C27H31N5O2S/c1-4-22(31(16-8-15-28)26(33)21-13-11-18(2)12-14-21)24-29-25-23(19(3)30-35-25)27(34)32(24)17-20-9-6-5-7-10-20/h5-7,9-14,22H,4,8,15-17,28H2,1-3H3
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay


J Med Chem 54: 6734-50 (2011)


Article DOI: 10.1021/jm200629m
BindingDB Entry DOI: 10.7270/Q2ZC838Z
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50353788
PNG
(CHEMBL1829433)
Show SMILES CC(C)C(N(CCCN)C(=O)c1ccc(C)cc1)c1nc2snc(C)c2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C28H33N5O2S/c1-18(2)24(32(16-8-15-29)27(34)22-13-11-19(3)12-14-22)25-30-26-23(20(4)31-36-26)28(35)33(25)17-21-9-6-5-7-10-21/h5-7,9-14,18,24H,8,15-17,29H2,1-4H3
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n/an/a 2n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay


J Med Chem 54: 6734-50 (2011)


Article DOI: 10.1021/jm200629m
BindingDB Entry DOI: 10.7270/Q2ZC838Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50288372
PNG
(CHEMBL4173429)
Show SMILES Cc1cnc(Nc2cc(cc(c2)S(C)(=O)=O)N2CCNCC2)nc1Nc1cccc(CO)c1
Show InChI InChI=1S/C23H28N6O3S/c1-16-14-25-23(28-22(16)26-18-5-3-4-17(10-18)15-30)27-19-11-20(29-8-6-24-7-9-29)13-21(12-19)33(2,31)32/h3-5,10-14,24,30H,6-9,15H2,1-2H3,(H2,25,26,27,28)
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n/an/a<3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cytoplasmic recombinant human GST-tagged JAK1 (886 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH as sub...


J Med Chem 61: 5235-5244 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00076
BindingDB Entry DOI: 10.7270/Q2JH3PP4
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50353767
PNG
(CHEMBL1829430)
Show SMILES CCC(N(CCCN)C(=O)c1ccc(C)cc1)c1nc2snc(C)c2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C27H31N5O2S/c1-4-22(31(16-8-15-28)26(33)21-13-11-18(2)12-14-21)24-29-25-23(19(3)30-35-25)27(34)32(24)17-20-9-6-5-7-10-20/h5-7,9-14,22H,4,8,15-17,28H2,1-3H3
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay


J Med Chem 54: 6734-50 (2011)


Article DOI: 10.1021/jm200629m
BindingDB Entry DOI: 10.7270/Q2ZC838Z
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50353799
PNG
(CHEMBL1829424)
Show SMILES CCC(N(CCCN)C(=O)c1ccc(C)cc1)c1nc2sccc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C27H30N4O2S/c1-3-23(30(16-7-15-28)26(32)21-12-10-19(2)11-13-21)24-29-25-22(14-17-34-25)27(33)31(24)18-20-8-5-4-6-9-20/h4-6,8-14,17,23H,3,7,15-16,18,28H2,1-2H3
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay


J Med Chem 54: 6734-50 (2011)


Article DOI: 10.1021/jm200629m
BindingDB Entry DOI: 10.7270/Q2ZC838Z
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor (CSF1R)


(Homo sapiens (Human))
BDBM50244725
PNG
(2-chloro-5-[(3,5-dichlorobenzoyl)amino]-N-pyridin-...)
Show SMILES Clc1cc(Cl)cc(c1)C(=O)Nc1ccc(Cl)c(c1)C(=O)Nc1cccnc1
Show InChI InChI=1S/C19H12Cl3N3O2/c20-12-6-11(7-13(21)8-12)18(26)24-14-3-4-17(22)16(9-14)19(27)25-15-2-1-5-23-10-15/h1-10H,(H,24,26)(H,25,27)
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of CSF1R (unknown origin)


Bioorg Med Chem Lett 18: 4794-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.093
BindingDB Entry DOI: 10.7270/Q2028RCC
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor (CSF1R)


(Homo sapiens (Human))
BDBM50244726
PNG
(2-chloro-5-[(3,4-dichlorobenzoyl)amino]-N-pyridin-...)
Show SMILES Clc1ccc(cc1Cl)C(=O)Nc1ccc(Cl)c(c1)C(=O)Nc1cccnc1
Show InChI InChI=1S/C19H12Cl3N3O2/c20-15-6-4-12(24-18(26)11-3-5-16(21)17(22)8-11)9-14(15)19(27)25-13-2-1-7-23-10-13/h1-10H,(H,24,26)(H,25,27)
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of CSF1R (unknown origin)


Bioorg Med Chem Lett 18: 4794-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.093
BindingDB Entry DOI: 10.7270/Q2028RCC
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor (CSF1R)


(Homo sapiens (Human))
BDBM50244781
PNG
(2-Chloro-N-thiazol-5-yl-5-(3-trifluoromethyl-benzo...)
Show SMILES FC(F)(F)c1cccc(c1)C(=O)Nc1ccc(Cl)c(c1)C(=O)Nc1cncs1
Show InChI InChI=1S/C18H11ClF3N3O2S/c19-14-5-4-12(7-13(14)17(27)25-15-8-23-9-28-15)24-16(26)10-2-1-3-11(6-10)18(20,21)22/h1-9H,(H,24,26)(H,25,27)
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of CSF1R (unknown origin)


Bioorg Med Chem Lett 18: 4794-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.093
BindingDB Entry DOI: 10.7270/Q2028RCC
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor (CSF1R)


(Homo sapiens (Human))
BDBM50244783
PNG
(2-chloro-5-[(3,5-dimethylbenzoyl)amino]-N-1,3-thia...)
Show SMILES Cc1cc(C)cc(c1)C(=O)Nc1ccc(Cl)c(c1)C(=O)Nc1cncs1
Show InChI InChI=1S/C19H16ClN3O2S/c1-11-5-12(2)7-13(6-11)18(24)22-14-3-4-16(20)15(8-14)19(25)23-17-9-21-10-26-17/h3-10H,1-2H3,(H,22,24)(H,23,25)
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of CSF1R (unknown origin)


Bioorg Med Chem Lett 18: 4794-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.093
BindingDB Entry DOI: 10.7270/Q2028RCC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50288443
PNG
(CHEMBL4166989)
Show SMILES CN1C[C@@H]2C[C@H]1CN2c1cc(Nc2ncc(C)c(Nc3cccc(CO)c3)n2)cc(c1)S(C)(=O)=O
Show InChI InChI=1S/C25H30N6O3S/c1-16-12-26-25(29-24(16)27-18-6-4-5-17(7-18)15-32)28-19-8-20(11-23(9-19)35(3,33)34)31-14-21-10-22(31)13-30(21)2/h4-9,11-12,21-22,32H,10,13-15H2,1-3H3,(H2,26,27,28,29)/t21-,22-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cytoplasmic recombinant human GST-tagged JAK1 (886 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH as sub...


J Med Chem 61: 5235-5244 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00076
BindingDB Entry DOI: 10.7270/Q2JH3PP4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50288439
PNG
(CHEMBL4163817)
Show SMILES CN1CCN(CC1)c1cc(Nc2ncc(Cl)c(Nc3cccc(CO)c3)n2)cc(c1)S(C)(=O)=O
Show InChI InChI=1S/C23H27ClN6O3S/c1-29-6-8-30(9-7-29)19-11-18(12-20(13-19)34(2,32)33)27-23-25-14-21(24)22(28-23)26-17-5-3-4-16(10-17)15-31/h3-5,10-14,31H,6-9,15H2,1-2H3,(H2,25,26,27,28)
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n/an/a<3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cytoplasmic recombinant human GST-tagged JAK1 (886 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH as sub...


J Med Chem 61: 5235-5244 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00076
BindingDB Entry DOI: 10.7270/Q2JH3PP4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50288511
PNG
(CHEMBL4171692)
Show SMILES CN1CCN(CC1)c1cc(Nc2ncc(C)c(Nc3cccc(CO)c3)n2)cc(c1)S(C)(=O)=O
Show InChI InChI=1S/C24H30N6O3S/c1-17-15-25-24(28-23(17)26-19-6-4-5-18(11-19)16-31)27-20-12-21(14-22(13-20)34(3,32)33)30-9-7-29(2)8-10-30/h4-6,11-15,31H,7-10,16H2,1-3H3,(H2,25,26,27,28)
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n/an/a<3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cytoplasmic recombinant human GST-tagged JAK1 (886 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH as sub...


J Med Chem 61: 5235-5244 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00076
BindingDB Entry DOI: 10.7270/Q2JH3PP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50288438
PNG
(CHEMBL4173676)
Show SMILES CN1CCN(CC1)c1cc(Nc2nccc(Nc3ccc(F)c(Cl)c3F)n2)cc(c1)S(C)(=O)=O
Show InChI InChI=1S/C22H23ClF2N6O2S/c1-30-7-9-31(10-8-30)15-11-14(12-16(13-15)34(2,32)33)27-22-26-6-5-19(29-22)28-18-4-3-17(24)20(23)21(18)25/h3-6,11-13H,7-10H2,1-2H3,(H2,26,27,28,29)
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n/an/a<3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cytoplasmic recombinant human GST-tagged JAK1 (886 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH as sub...


J Med Chem 61: 5235-5244 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00076
BindingDB Entry DOI: 10.7270/Q2JH3PP4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50288437
PNG
(CHEMBL4165758)
Show SMILES Cc1cnc(Nc2cc(cc(c2)N2CCOCC2)N2CCOCC2)nc1Nc1cccc(CO)c1
Show InChI InChI=1S/C26H32N6O3/c1-19-17-27-26(30-25(19)28-21-4-2-3-20(13-21)18-33)29-22-14-23(31-5-9-34-10-6-31)16-24(15-22)32-7-11-35-12-8-32/h2-4,13-17,33H,5-12,18H2,1H3,(H2,27,28,29,30)
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AstraZeneca

Curated by ChEMBL


Assay Description
GRAC: human PDE2A selective inhibitor


J Med Chem 61: 5235-5244 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00076
BindingDB Entry DOI: 10.7270/Q2JH3PP4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50288378
PNG
(CHEMBL4162065)
Show SMILES CN1CCN(CC1)c1cc(Nc2ncc(Br)c(Nc3cccc(CO)c3)n2)cc(c1)S(C)(=O)=O
Show InChI InChI=1S/C23H27BrN6O3S/c1-29-6-8-30(9-7-29)19-11-18(12-20(13-19)34(2,32)33)27-23-25-14-21(24)22(28-23)26-17-5-3-4-16(10-17)15-31/h3-5,10-14,31H,6-9,15H2,1-2H3,(H2,25,26,27,28)
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n/an/a<3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
GRAC: human IMPase 1 inhibitor


J Med Chem 61: 5235-5244 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00076
BindingDB Entry DOI: 10.7270/Q2JH3PP4
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor (CSF1R)


(Homo sapiens (Human))
BDBM50244843
PNG
(2-Chloro-5-(3-chloro-benzoylamino)-N-(2-methyl-thi...)
Show SMILES Cc1ncc(NC(=O)c2cc(NC(=O)c3cccc(Cl)c3)ccc2Cl)s1
Show InChI InChI=1S/C18H13Cl2N3O2S/c1-10-21-9-16(26-10)23-18(25)14-8-13(5-6-15(14)20)22-17(24)11-3-2-4-12(19)7-11/h2-9H,1H3,(H,22,24)(H,23,25)
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of CSF1R (unknown origin)


Bioorg Med Chem Lett 18: 4794-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.093
BindingDB Entry DOI: 10.7270/Q2028RCC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50288437
PNG
(CHEMBL4165758)
Show SMILES Cc1cnc(Nc2cc(cc(c2)N2CCOCC2)N2CCOCC2)nc1Nc1cccc(CO)c1
Show InChI InChI=1S/C26H32N6O3/c1-19-17-27-26(30-25(19)28-21-4-2-3-20(13-21)18-33)29-22-14-23(31-5-9-34-10-6-31)16-24(15-22)32-7-11-35-12-8-32/h2-4,13-17,33H,5-12,18H2,1H3,(H2,27,28,29,30)
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AstraZeneca

Curated by ChEMBL


Assay Description
GRAC: human H3 selective antagonist


J Med Chem 61: 5235-5244 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00076
BindingDB Entry DOI: 10.7270/Q2JH3PP4
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor (CSF1R)


(Homo sapiens (Human))
BDBM50244844
PNG
(5-[(3,5-dimethylbenzoyl)amino]-2-methyl-N-(2-methy...)
Show SMILES Cc1ncc(NC(=O)c2cc(NC(=O)c3cc(C)cc(C)c3)ccc2C)s1
Show InChI InChI=1S/C21H21N3O2S/c1-12-7-13(2)9-16(8-12)20(25)23-17-6-5-14(3)18(10-17)21(26)24-19-11-22-15(4)27-19/h5-11H,1-4H3,(H,23,25)(H,24,26)
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of CSF1R (unknown origin)


Bioorg Med Chem Lett 18: 4794-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.093
BindingDB Entry DOI: 10.7270/Q2028RCC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50135125
PNG
(CHEMBL3747305)
Show SMILES COc1ccc(cc1OC)-c1nc2c(NCC3CCNCC3)c(Cl)cnc2[nH]1
Show InChI InChI=1S/C20H24ClN5O2/c1-27-15-4-3-13(9-16(15)28-2)19-25-18-17(14(21)11-24-20(18)26-19)23-10-12-5-7-22-8-6-12/h3-4,9,11-12,22H,5-8,10H2,1-2H3,(H2,23,24,25,26)
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n/an/a 4.90n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused human recombinant JAK1 (866 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH2 as subs...


Bioorg Med Chem Lett 26: 60-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.11.031
BindingDB Entry DOI: 10.7270/Q2Z60QWQ
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor (CSF1R)


(Homo sapiens (Human))
BDBM50244724
PNG
(2-chloro-5-[(3,4-dimethylbenzoyl)amino]-N-pyridin-...)
Show SMILES Cc1ccc(cc1C)C(=O)Nc1ccc(Cl)c(c1)C(=O)Nc1cccnc1
Show InChI InChI=1S/C21H18ClN3O2/c1-13-5-6-15(10-14(13)2)20(26)24-16-7-8-19(22)18(11-16)21(27)25-17-4-3-9-23-12-17/h3-12H,1-2H3,(H,24,26)(H,25,27)
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n/an/a 5n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of CSF1R (unknown origin)


Bioorg Med Chem Lett 18: 4794-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.093
BindingDB Entry DOI: 10.7270/Q2028RCC
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor (CSF1R)


(Homo sapiens (Human))
BDBM50244782
PNG
(2-Chloro-5-(3-chloro-benzoylamino)-N-thiazol-5-yl-...)
Show SMILES Clc1cccc(c1)C(=O)Nc1ccc(Cl)c(c1)C(=O)Nc1cncs1
Show InChI InChI=1S/C17H11Cl2N3O2S/c18-11-3-1-2-10(6-11)16(23)21-12-4-5-14(19)13(7-12)17(24)22-15-8-20-9-25-15/h1-9H,(H,21,23)(H,22,24)
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n/an/a 5n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of CSF1R (unknown origin)


Bioorg Med Chem Lett 18: 4794-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.093
BindingDB Entry DOI: 10.7270/Q2028RCC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50256750
PNG
(CHEMBL475817 | N-(6-amino-5-chloropyridin-3-yl)-2-...)
Show SMILES Nc1ncc(NC(=O)c2cc(NC(=O)c3cccc(c3)C(F)(F)F)ccc2Cl)cc1Cl
Show InChI InChI=1S/C20H13Cl2F3N4O2/c21-15-5-4-12(28-18(30)10-2-1-3-11(6-10)20(23,24)25)7-14(15)19(31)29-13-8-16(22)17(26)27-9-13/h1-9H,(H2,26,27)(H,28,30)(H,29,31)
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n/an/a 5n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of p38alpha (unknown origin)


Bioorg Med Chem Lett 19: 1026-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.10.053
BindingDB Entry DOI: 10.7270/Q2222TMP
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor (CSF1R)


(Homo sapiens (Human))
BDBM50256750
PNG
(CHEMBL475817 | N-(6-amino-5-chloropyridin-3-yl)-2-...)
Show SMILES Nc1ncc(NC(=O)c2cc(NC(=O)c3cccc(c3)C(F)(F)F)ccc2Cl)cc1Cl
Show InChI InChI=1S/C20H13Cl2F3N4O2/c21-15-5-4-12(28-18(30)10-2-1-3-11(6-10)20(23,24)25)7-14(15)19(31)29-13-8-16(22)17(26)27-9-13/h1-9H,(H2,26,27)(H,28,30)(H,29,31)
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n/an/a 5n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of CSF1R (unknown origin)


Bioorg Med Chem Lett 19: 1026-9 (2009)


Article DOI: 10.1016/j.bmcl.2008.10.053
BindingDB Entry DOI: 10.7270/Q2222TMP
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50353820
PNG
(CHEMBL1829432)
Show SMILES CCC(N(CCCN)C(=O)c1ccc(C)cc1)c1nc2c(C)nsc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C27H31N5O2S/c1-4-22(31(16-8-15-28)26(33)21-13-11-18(2)12-14-21)25-29-23-19(3)30-35-24(23)27(34)32(25)17-20-9-6-5-7-10-20/h5-7,9-14,22H,4,8,15-17,28H2,1-3H3
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay


J Med Chem 54: 6734-50 (2011)


Article DOI: 10.1021/jm200629m
BindingDB Entry DOI: 10.7270/Q2ZC838Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50288442
PNG
(CHEMBL4173835)
Show SMILES C[C@H]1CN(C[C@@H](C)N1)c1cc(Nc2ncc(C)c(Nc3cccc(CO)c3)n2)cc(c1)S(C)(=O)=O
Show InChI InChI=1S/C25H32N6O3S/c1-16-12-26-25(30-24(16)28-20-7-5-6-19(8-20)15-32)29-21-9-22(11-23(10-21)35(4,33)34)31-13-17(2)27-18(3)14-31/h5-12,17-18,27,32H,13-15H2,1-4H3,(H2,26,28,29,30)/t17-,18+
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cytoplasmic recombinant human GST-tagged JAK1 (886 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH as sub...


J Med Chem 61: 5235-5244 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00076
BindingDB Entry DOI: 10.7270/Q2JH3PP4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50288376
PNG
(CHEMBL4177188)
Show SMILES Cc1cnc(Nc2cc(cc(c2)S(C)(=O)=O)N2CCN(CCO)CC2)nc1Nc1cccc(CO)c1
Show InChI InChI=1S/C25H32N6O4S/c1-18-16-26-25(29-24(18)27-20-5-3-4-19(12-20)17-33)28-21-13-22(15-23(14-21)36(2,34)35)31-8-6-30(7-9-31)10-11-32/h3-5,12-16,32-33H,6-11,17H2,1-2H3,(H2,26,27,28,29)
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n/an/a 6n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
GRAC: human p38a selective inhibitor


J Med Chem 61: 5235-5244 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00076
BindingDB Entry DOI: 10.7270/Q2JH3PP4
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor (CSF1R)


(Homo sapiens (Human))
BDBM50244845
PNG
(2-chloro-5-[(3,5-dimethylbenzoyl)amino]-N-(2-methy...)
Show SMILES Cc1ncc(NC(=O)c2cc(NC(=O)c3cc(C)cc(C)c3)ccc2Cl)s1
Show InChI InChI=1S/C20H18ClN3O2S/c1-11-6-12(2)8-14(7-11)19(25)23-15-4-5-17(21)16(9-15)20(26)24-18-10-22-13(3)27-18/h4-10H,1-3H3,(H,23,25)(H,24,26)
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n/an/a 6n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of CSF1R (unknown origin)


Bioorg Med Chem Lett 18: 4794-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.093
BindingDB Entry DOI: 10.7270/Q2028RCC
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor (CSF1R)


(Homo sapiens (Human))
BDBM50244842
PNG
(2-Chloro-N-(2-methyl-thiazol-5-yl)-5-(3-trifluorom...)
Show SMILES Cc1ncc(NC(=O)c2cc(NC(=O)c3cccc(c3)C(F)(F)F)ccc2Cl)s1
Show InChI InChI=1S/C19H13ClF3N3O2S/c1-10-24-9-16(29-10)26-18(28)14-8-13(5-6-15(14)20)25-17(27)11-3-2-4-12(7-11)19(21,22)23/h2-9H,1H3,(H,25,27)(H,26,28)
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n/an/a 7n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of CSF1R (unknown origin)


Bioorg Med Chem Lett 18: 4794-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.093
BindingDB Entry DOI: 10.7270/Q2028RCC
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor (CSF1R)


(Homo sapiens (Human))
BDBM50244780
PNG
(5-(3-Chloro-benzoylamino)-2-methyl-N-(2-methyl-thi...)
Show SMILES Cc1ncc(NC(=O)c2cc(NC(=O)c3cccc(Cl)c3)ccc2C)s1
Show InChI InChI=1S/C19H16ClN3O2S/c1-11-6-7-15(22-18(24)13-4-3-5-14(20)8-13)9-16(11)19(25)23-17-10-21-12(2)26-17/h3-10H,1-2H3,(H,22,24)(H,23,25)
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n/an/a 7n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of CSF1R (unknown origin)


Bioorg Med Chem Lett 18: 4794-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.093
BindingDB Entry DOI: 10.7270/Q2028RCC
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor (CSF1R)


(Homo sapiens (Human))
BDBM50244846
PNG
(2-chloro-5-{[3-fluoro-5-(trifluoromethyl)benzoyl]a...)
Show SMILES Cc1ncc(NC(=O)c2cc(NC(=O)c3cc(F)cc(c3)C(F)(F)F)ccc2Cl)s1
Show InChI InChI=1S/C19H12ClF4N3O2S/c1-9-25-8-16(30-9)27-18(29)14-7-13(2-3-15(14)20)26-17(28)10-4-11(19(22,23)24)6-12(21)5-10/h2-8H,1H3,(H,26,28)(H,27,29)
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n/an/a 7n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of CSF1R (unknown origin)


Bioorg Med Chem Lett 18: 4794-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.093
BindingDB Entry DOI: 10.7270/Q2028RCC
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor (CSF1R)


(Homo sapiens (Human))
BDBM50244723
PNG
(2-chloro-5-[(3,5-dimethylbenzoyl)amino]-N-pyridin-...)
Show SMILES Cc1cc(C)cc(c1)C(=O)Nc1ccc(Cl)c(c1)C(=O)Nc1cccnc1
Show InChI InChI=1S/C21H18ClN3O2/c1-13-8-14(2)10-15(9-13)20(26)24-16-5-6-19(22)18(11-16)21(27)25-17-4-3-7-23-12-17/h3-12H,1-2H3,(H,24,26)(H,25,27)
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n/an/a 8n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of CSF1R (unknown origin)


Bioorg Med Chem Lett 18: 4794-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.093
BindingDB Entry DOI: 10.7270/Q2028RCC
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50353799
PNG
(CHEMBL1829424)
Show SMILES CCC(N(CCCN)C(=O)c1ccc(C)cc1)c1nc2sccc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C27H30N4O2S/c1-3-23(30(16-7-15-28)26(32)21-12-10-19(2)11-13-21)24-29-25-22(14-17-34-25)27(33)31(24)18-20-8-5-4-6-9-20/h4-6,8-14,17,23H,3,7,15-16,18,28H2,1-2H3
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay


J Med Chem 54: 6734-50 (2011)


Article DOI: 10.1021/jm200629m
BindingDB Entry DOI: 10.7270/Q2ZC838Z
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor (CSF1R)


(Homo sapiens (Human))
BDBM50244674
PNG
(2-Chloro-5-(3-methoxy-benzoylamino)-N-pyridin-3-yl...)
Show SMILES COc1cccc(c1)C(=O)Nc1ccc(Cl)c(c1)C(=O)Nc1cccnc1
Show InChI InChI=1S/C20H16ClN3O3/c1-27-16-6-2-4-13(10-16)19(25)23-14-7-8-18(21)17(11-14)20(26)24-15-5-3-9-22-12-15/h2-12H,1H3,(H,23,25)(H,24,26)
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n/an/a 9n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of CSF1R (unknown origin)


Bioorg Med Chem Lett 18: 4794-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.093
BindingDB Entry DOI: 10.7270/Q2028RCC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50135127
PNG
(CHEMBL3746766)
Show SMILES COc1ccc(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)c(C)c1
Show InChI InChI=1S/C20H24ClN5O/c1-12-9-14(27-2)3-4-15(12)19-25-18-17(16(21)11-24-20(18)26-19)23-10-13-5-7-22-8-6-13/h3-4,9,11,13,22H,5-8,10H2,1-2H3,(H2,23,24,25,26)
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n/an/a 9n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused human recombinant JAK1 (866 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH2 as subs...


Bioorg Med Chem Lett 26: 60-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.11.031
BindingDB Entry DOI: 10.7270/Q2Z60QWQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50288512
PNG
(CHEMBL4163122)
Show SMILES CC(=O)N1CCN(CC1)c1cc(Nc2ncc(C)c(Nc3cccc(CO)c3)n2)cc(c1)S(C)(=O)=O
Show InChI InChI=1S/C25H30N6O4S/c1-17-15-26-25(29-24(17)27-20-6-4-5-19(11-20)16-32)28-21-12-22(14-23(13-21)36(3,34)35)31-9-7-30(8-10-31)18(2)33/h4-6,11-15,32H,7-10,16H2,1-3H3,(H2,26,27,28,29)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cytoplasmic recombinant human GST-tagged JAK1 (886 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH as sub...


J Med Chem 61: 5235-5244 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00076
BindingDB Entry DOI: 10.7270/Q2JH3PP4
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor (CSF1R)


(Homo sapiens (Human))
BDBM50244784
PNG
(2-Methyl-N-(2-methyl-thiazol-5-yl)-5-(3-trifluorom...)
Show SMILES Cc1ncc(NC(=O)c2cc(NC(=O)c3cccc(c3)C(F)(F)F)ccc2C)s1
Show InChI InChI=1S/C20H16F3N3O2S/c1-11-6-7-15(9-16(11)19(28)26-17-10-24-12(2)29-17)25-18(27)13-4-3-5-14(8-13)20(21,22)23/h3-10H,1-2H3,(H,25,27)(H,26,28)
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of CSF1R (unknown origin)


Bioorg Med Chem Lett 18: 4794-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.093
BindingDB Entry DOI: 10.7270/Q2028RCC
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50353821
PNG
(CHEMBL1829246)
Show SMILES CCC(N(CCCN)C(=O)c1ccc(C)cc1)c1nc2ccsc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C27H30N4O2S/c1-3-23(30(16-7-15-28)26(32)21-12-10-19(2)11-13-21)25-29-22-14-17-34-24(22)27(33)31(25)18-20-8-5-4-6-9-20/h4-6,8-14,17,23H,3,7,15-16,18,28H2,1-2H3
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay


J Med Chem 54: 6734-50 (2011)


Article DOI: 10.1021/jm200629m
BindingDB Entry DOI: 10.7270/Q2ZC838Z
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor (CSF1R)


(Homo sapiens (Human))
BDBM50244632
PNG
(2-Chloro-5-(3-methyl-benzoylamino)-N-pyridin-3-yl-...)
Show SMILES Cc1cccc(c1)C(=O)Nc1ccc(Cl)c(c1)C(=O)Nc1cccnc1
Show InChI InChI=1S/C20H16ClN3O2/c1-13-4-2-5-14(10-13)19(25)23-15-7-8-18(21)17(11-15)20(26)24-16-6-3-9-22-12-16/h2-12H,1H3,(H,23,25)(H,24,26)
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AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of CSF1R (unknown origin)


Bioorg Med Chem Lett 18: 4794-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.093
BindingDB Entry DOI: 10.7270/Q2028RCC
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor (CSF1R)


(Homo sapiens (Human))
BDBM50244672
PNG
(2-Chloro-5-(3-chloro-benzoylamino)-N-pyridin-3-yl-...)
Show SMILES Clc1cccc(c1)C(=O)Nc1ccc(Cl)c(c1)C(=O)Nc1cccnc1
Show InChI InChI=1S/C19H13Cl2N3O2/c20-13-4-1-3-12(9-13)18(25)23-14-6-7-17(21)16(10-14)19(26)24-15-5-2-8-22-11-15/h1-11H,(H,23,25)(H,24,26)
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n/an/a 10n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of CSF1R (unknown origin)


Bioorg Med Chem Lett 18: 4794-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.093
BindingDB Entry DOI: 10.7270/Q2028RCC
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor (CSF1R)


(Homo sapiens (Human))
BDBM50244895
PNG
(2-chloro-5-[(3-chloro-5-fluorobenzoyl)amino]-N-(2-...)
Show SMILES Cc1ncc(NC(=O)c2cc(NC(=O)c3cc(F)cc(Cl)c3)ccc2Cl)s1
Show InChI InChI=1S/C18H12Cl2FN3O2S/c1-9-22-8-16(27-9)24-18(26)14-7-13(2-3-15(14)20)23-17(25)10-4-11(19)6-12(21)5-10/h2-8H,1H3,(H,23,25)(H,24,26)
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n/an/a 11n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of CSF1R (unknown origin)


Bioorg Med Chem Lett 18: 4794-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.093
BindingDB Entry DOI: 10.7270/Q2028RCC
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor (CSF1R)


(Homo sapiens (Human))
BDBM50244582
PNG
(CHEMBL507803 | N-(2-methyl-5-(3-(trifluoromethyl)b...)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1NC(=O)c1cccnc1
Show InChI InChI=1S/C21H16F3N3O2/c1-13-7-8-17(11-18(13)27-20(29)15-5-3-9-25-12-15)26-19(28)14-4-2-6-16(10-14)21(22,23)24/h2-12H,1H3,(H,26,28)(H,27,29)
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n/an/a 11n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of CSF1R (unknown origin)


Bioorg Med Chem Lett 18: 4794-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.093
BindingDB Entry DOI: 10.7270/Q2028RCC
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor (CSF1R)


(Homo sapiens (Human))
BDBM4814
PNG
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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n/an/a 12n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of CSF1R (unknown origin)


Bioorg Med Chem Lett 18: 4794-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.093
BindingDB Entry DOI: 10.7270/Q2028RCC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50288441
PNG
(CHEMBL4166565)
Show SMILES COCCN1CCN(CC1)c1cc(Nc2ncc(C)c(Nc3cccc(CO)c3)n2)cc(c1)S(C)(=O)=O
Show InChI InChI=1S/C26H34N6O4S/c1-19-17-27-26(30-25(19)28-21-6-4-5-20(13-21)18-33)29-22-14-23(16-24(15-22)37(3,34)35)32-9-7-31(8-10-32)11-12-36-2/h4-6,13-17,33H,7-12,18H2,1-3H3,(H2,27,28,29,30)
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n/an/a 12n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cytoplasmic recombinant human GST-tagged JAK1 (886 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH as sub...


J Med Chem 61: 5235-5244 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00076
BindingDB Entry DOI: 10.7270/Q2JH3PP4
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50353823
PNG
(CHEMBL1829422)
Show SMILES CCC(N(CCCN)C(=O)c1ccc(C)cc1)c1nc2ccoc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C27H30N4O3/c1-3-23(30(16-7-15-28)26(32)21-12-10-19(2)11-13-21)25-29-22-14-17-34-24(22)27(33)31(25)18-20-8-5-4-6-9-20/h4-6,8-14,17,23H,3,7,15-16,18,28H2,1-2H3
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n/an/a 13n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay


J Med Chem 54: 6734-50 (2011)


Article DOI: 10.1021/jm200629m
BindingDB Entry DOI: 10.7270/Q2ZC838Z
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor (CSF1R)


(Homo sapiens (Human))
BDBM50244896
PNG
(2-Chloro-N-(2-isopropyl-thiazol-5-yl)-5-(3-trifluo...)
Show SMILES CC(C)c1ncc(NC(=O)c2cc(NC(=O)c3cccc(c3)C(F)(F)F)ccc2Cl)s1
Show InChI InChI=1S/C21H17ClF3N3O2S/c1-11(2)20-26-10-17(31-20)28-19(30)15-9-14(6-7-16(15)22)27-18(29)12-4-3-5-13(8-12)21(23,24)25/h3-11H,1-2H3,(H,27,29)(H,28,30)
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n/an/a 13n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of CSF1R (unknown origin)


Bioorg Med Chem Lett 18: 4794-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.093
BindingDB Entry DOI: 10.7270/Q2028RCC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50288374
PNG
(CHEMBL4169982)
Show SMILES Cc1cnc(Nc2cc(cc(c2)S(C)(=O)=O)N2CCOCC2)nc1Nc1cccc(CO)c1
Show InChI InChI=1S/C23H27N5O4S/c1-16-14-24-23(27-22(16)25-18-5-3-4-17(10-18)15-29)26-19-11-20(28-6-8-32-9-7-28)13-21(12-19)33(2,30)31/h3-5,10-14,29H,6-9,15H2,1-2H3,(H2,24,25,26,27)
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n/an/a 13n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cytoplasmic recombinant human GST-tagged JAK1 (886 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH as sub...


J Med Chem 61: 5235-5244 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00076
BindingDB Entry DOI: 10.7270/Q2JH3PP4
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor (CSF1R)


(Homo sapiens (Human))
BDBM50244673
PNG
(5-(3-Bromo-benzoylamino)-2-chloro-N-pyridin-3-yl-b...)
Show SMILES Clc1ccc(NC(=O)c2cccc(Br)c2)cc1C(=O)Nc1cccnc1
Show InChI InChI=1S/C19H13BrClN3O2/c20-13-4-1-3-12(9-13)18(25)23-14-6-7-17(21)16(10-14)19(26)24-15-5-2-8-22-11-15/h1-11H,(H,23,25)(H,24,26)
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n/an/a 14n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of CSF1R (unknown origin)


Bioorg Med Chem Lett 18: 4794-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.093
BindingDB Entry DOI: 10.7270/Q2028RCC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50288440
PNG
(CHEMBL4174879)
Show SMILES CN1C[C@@H]2C[C@H]1CN2c1cc(Nc2ncc(C)c(Nc3cccc(CO)c3)n2)cc(c1)C(F)F
Show InChI InChI=1S/C25H28F2N6O/c1-15-11-28-25(31-24(15)29-18-5-3-4-16(6-18)14-34)30-19-7-17(23(26)27)8-20(9-19)33-13-21-10-22(33)12-32(21)2/h3-9,11,21-23,34H,10,12-14H2,1-2H3,(H2,28,29,30,31)/t21-,22-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cytoplasmic recombinant human GST-tagged JAK1 (886 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH as sub...


J Med Chem 61: 5235-5244 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00076
BindingDB Entry DOI: 10.7270/Q2JH3PP4
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50135125
PNG
(CHEMBL3747305)
Show SMILES COc1ccc(cc1OC)-c1nc2c(NCC3CCNCC3)c(Cl)cnc2[nH]1
Show InChI InChI=1S/C20H24ClN5O2/c1-27-15-4-3-13(9-16(15)28-2)19-25-18-17(14(21)11-24-20(18)26-19)23-10-12-5-7-22-8-6-12/h3-4,9,11-12,22H,5-8,10H2,1-2H3,(H2,23,24,25,26)
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n/an/a 16n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of GST-INCENP activated N-terminal 6His-tagged human recombinant full length Aurora B (1 to 344 residues) expressed in baculovirus express...


Bioorg Med Chem Lett 26: 60-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.11.031
BindingDB Entry DOI: 10.7270/Q2Z60QWQ
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50353822
PNG
(CHEMBL1829431)
Show SMILES CCC(N(CCCN)C(=O)c1ccc(C)cc1)c1nc2onc(C)c2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C27H31N5O3/c1-4-22(31(16-8-15-28)26(33)21-13-11-18(2)12-14-21)24-29-25-23(19(3)30-35-25)27(34)32(24)17-20-9-6-5-7-10-20/h5-7,9-14,22H,4,8,15-17,28H2,1-3H3
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n/an/a 16n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay


J Med Chem 54: 6734-50 (2011)


Article DOI: 10.1021/jm200629m
BindingDB Entry DOI: 10.7270/Q2ZC838Z
More data for this
Ligand-Target Pair
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