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Compile Data Set for Download or QSAR

Found 657 hits with Last Name = 'grimster' and Initial = 'np'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Induced myeloid leukemia cell differentiation protein Mcl-1 [171-327]


(Homo sapiens (Human))		BDBM203869
PNG
(7-(3-((4-Borono-3-formylphenoxy)methyl)-1,5-dimeth...)
Show SMILES Cc1c(c(COc2ccc(B(O)O)c(C=O)c2)nn1C)-c1cccc2c(CCCOc3cccc4ccccc34)c([nH]c12)C(O)=O |(.05,-1.8,;-1.28,-2.57,;-2.53,-1.66,;-3.78,-2.57,;-5.11,-1.8,;-6.2,-2.88,;-7.53,-2.11,;-7.53,-.57,;-8.87,.2,;-10.2,-.57,;-11.29,.51,;-10.89,2,;-12.78,.91,;-10.2,-2.11,;-11.53,-2.88,;-10.76,-4.22,;-8.87,-2.88,;-3.3,-4.03,;-1.76,-4.03,;-.67,-5.12,;-2.48,-.6,;-3.81,.17,;-3.81,1.71,;-2.48,2.48,;-1.14,1.71,;.32,2.18,;-.08,3.67,;1.01,4.76,;.62,6.24,;1.7,7.33,;1.31,8.82,;-.03,9.59,;-.03,11.13,;1.31,11.9,;2.64,11.13,;3.97,11.9,;5.31,11.13,;5.31,9.59,;3.97,8.82,;2.64,9.59,;1.23,.94,;.32,-.31,;-1.14,.17,;2.77,.94,;3.86,-.15,;3.86,2.02,)|
Show InChI InChI=1S/C35H32BN3O7/c1-21-32(30(38-39(21)2)20-46-24-15-16-29(36(43)44)23(18-24)19-40)28-12-6-11-26-27(34(35(41)42)37-33(26)28)13-7-17-45-31-14-5-9-22-8-3-4-10-25(22)31/h3-6,8-12,14-16,18-19,37,43-44H,7,13,17,20H2,1-2H3,(H,41,42)
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 0.900 -51.5 3.40n/an/an/an/a7.424



Oncology Innovative Medicines Unit



Assay Description
TR-FRET assay was used to assess the ability of compounds to disrupt the interaction between recombinant human Mcl-1 and a labeled BIM peptide probe....

Nat Chem Biol 12: 931-936 (2016)


Article DOI: 10.1038/nchembio.2174
BindingDB Entry DOI: 10.7270/Q2FN1513
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [171-327]


(Homo sapiens (Human))		BDBM203875
PNG
(7-(3-((4-Borono-3-formylphenoxy)methyl)-1,5-dimeth...)
Show SMILES Cc1c(c(COc2ccc(B(O)O)c(C=O)c2)nn1C)-c1cccc2c(CCCOc3cccc4ccccc34)c(C(O)=O)n(C)c12 |(.34,-2.6,;-1.28,-2.57,;-2.53,-1.66,;-3.78,-2.57,;-5.11,-1.8,;-6.2,-2.88,;-7.53,-2.11,;-7.53,-.57,;-8.87,.2,;-10.2,-.57,;-11.29,.51,;-10.89,2,;-12.78,.91,;-10.2,-2.11,;-11.53,-2.88,;-10.76,-4.22,;-8.87,-2.88,;-3.3,-4.03,;-1.76,-4.03,;-.67,-5.12,;-2.48,-.6,;-3.81,.17,;-3.81,1.71,;-2.48,2.48,;-1.14,1.71,;.32,2.18,;-.08,3.67,;1.01,4.76,;.62,6.24,;1.7,7.33,;1.31,8.82,;-.03,9.59,;-.03,11.13,;1.31,11.9,;2.64,11.13,;3.97,11.9,;5.31,11.13,;5.31,9.59,;3.97,8.82,;2.64,9.59,;1.23,.94,;2.77,.94,;3.86,-.15,;3.86,2.02,;.32,-.31,;1.22,-1.52,;-1.14,.17,)|
Show InChI InChI=1S/C36H34BN3O7/c1-22-33(31(38-40(22)3)21-47-25-16-17-30(37(44)45)24(19-25)20-41)29-13-7-12-27-28(35(36(42)43)39(2)34(27)29)14-8-18-46-32-15-6-10-23-9-4-5-11-26(23)32/h4-7,9-13,15-17,19-20,44-45H,8,14,18,21H2,1-3H3,(H,42,43)
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 1.20 -50.7 4.20n/an/an/an/a7.424



Oncology Innovative Medicines Unit



Assay Description
TR-FRET assay was used to assess the ability of compounds to disrupt the interaction between recombinant human Mcl-1 and a labeled BIM peptide probe....

Nat Chem Biol 12: 931-936 (2016)


Article DOI: 10.1038/nchembio.2174
BindingDB Entry DOI: 10.7270/Q2FN1513
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [171-327]


(Homo sapiens (Human))		BDBM203870
PNG
(7-(3-((3-Acetyl-4-boronophenoxy)methyl)-1,5-dimeth...)
Show SMILES CC(=O)c1cc(OCc2nn(C)c(C)c2-c2cccc3c(CCCOc4cccc5ccccc45)c([nH]c23)C(O)=O)ccc1B(O)O |(-13.02,-2.49,;-11.53,-2.88,;-12.16,-4.44,;-10.2,-2.11,;-8.87,-2.88,;-7.53,-2.11,;-6.2,-2.88,;-5.11,-1.8,;-3.78,-2.57,;-3.3,-4.03,;-1.76,-4.03,;-.67,-5.12,;-1.28,-2.57,;.05,-1.8,;-2.53,-1.66,;-2.48,-.6,;-3.81,.17,;-3.81,1.71,;-2.48,2.48,;-1.14,1.71,;.32,2.18,;-.08,3.67,;1.01,4.76,;.62,6.24,;1.7,7.33,;1.31,8.82,;-.03,9.59,;-.03,11.13,;1.31,11.9,;2.64,11.13,;3.97,11.9,;5.31,11.13,;5.31,9.59,;3.97,8.82,;2.64,9.59,;1.23,.94,;.32,-.31,;-1.14,.17,;2.77,.94,;3.86,-.15,;3.86,2.02,;-7.53,-.57,;-8.87,.2,;-10.2,-.57,;-11.29,.51,;-10.89,2,;-12.78,.91,)|
Show InChI InChI=1S/C36H34BN3O7/c1-21-33(31(39-40(21)3)20-47-24-16-17-30(37(44)45)29(19-24)22(2)41)28-13-7-12-26-27(35(36(42)43)38-34(26)28)14-8-18-46-32-15-6-10-23-9-4-5-11-25(23)32/h4-7,9-13,15-17,19,38,44-45H,8,14,18,20H2,1-3H3,(H,42,43)
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 1.20 -50.7 4.70n/an/an/an/a7.424



Oncology Innovative Medicines Unit



Assay Description
TR-FRET assay was used to assess the ability of compounds to disrupt the interaction between recombinant human Mcl-1 and a labeled BIM peptide probe....

Nat Chem Biol 12: 931-936 (2016)


Article DOI: 10.1038/nchembio.2174
BindingDB Entry DOI: 10.7270/Q2FN1513
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [171-327]


(Homo sapiens (Human))		BDBM203876
PNG
(Mcl-1 inhibitor 12)
Show SMILES CCc1nn(C)c(CC)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(O)=O)n(CCN3CCOCC3)c12 |(-6.2,-2.88,;-5.11,-1.8,;-3.78,-2.57,;-3.3,-4.03,;-1.76,-4.03,;-.67,-5.12,;-1.28,-2.57,;-.02,-2.6,;.3,-4.24,;-2.53,-1.66,;-2.48,-.6,;-3.81,.17,;-3.81,1.71,;-2.48,2.48,;-1.14,1.71,;.32,2.18,;-.08,3.67,;1.01,4.76,;.62,6.24,;1.7,7.33,;1.31,8.82,;-.03,9.59,;-.03,11.13,;1.31,11.9,;2.64,11.13,;3.97,11.9,;5.31,11.13,;5.31,9.59,;3.97,8.82,;2.64,9.59,;1.23,.94,;2.77,.94,;3.86,-.15,;3.86,2.02,;.32,-.31,;1.22,-1.52,;2.76,-1.52,;3.16,-3.01,;1.82,-3.78,;1.82,-5.32,;3.16,-6.09,;4.49,-5.32,;4.49,-3.78,;-1.14,.17,)|
Show InChI InChI=1S/C36H42N4O4/c1-4-30-33(31(5-2)38(3)37-30)29-15-9-14-27-28(16-10-22-44-32-17-8-12-25-11-6-7-13-26(25)32)35(36(41)42)40(34(27)29)19-18-39-20-23-43-24-21-39/h6-9,11-15,17H,4-5,10,16,18-24H2,1-3H3,(H,41,42)
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 1.60 -50.0 5.96n/an/an/an/a7.424



Oncology Innovative Medicines Unit



Assay Description
TR-FRET assay was used to assess the ability of compounds to disrupt the interaction between recombinant human Mcl-1 and a labeled BIM peptide probe....

Nat Chem Biol 12: 931-936 (2016)


Article DOI: 10.1038/nchembio.2174
BindingDB Entry DOI: 10.7270/Q2FN1513
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [171-327]


(Homo sapiens (Human))		BDBM203871
PNG
(7-(3-((3-formylphenoxy)methyl)-1,5-dimethyl-1H-pyr...)
Show SMILES Cc1c(c(COc2cccc(C=O)c2)nn1C)-c1cccc2c(CCCOc3cccc4ccccc34)c([nH]c12)C(O)=O |(.05,-1.8,;-1.28,-2.57,;-2.53,-1.66,;-3.78,-2.57,;-5.11,-1.8,;-6.2,-2.88,;-7.53,-2.11,;-7.53,-.57,;-8.87,.2,;-10.2,-.57,;-10.2,-2.11,;-11.53,-2.88,;-10.76,-4.22,;-8.87,-2.88,;-3.3,-4.03,;-1.76,-4.03,;-.67,-5.12,;-2.48,-.6,;-3.81,.17,;-3.81,1.71,;-2.48,2.48,;-1.14,1.71,;.32,2.18,;-.08,3.67,;1.01,4.76,;.62,6.24,;1.7,7.33,;1.31,8.82,;-.03,9.59,;-.03,11.13,;1.31,11.9,;2.64,11.13,;3.97,11.9,;5.31,11.13,;5.31,9.59,;3.97,8.82,;2.64,9.59,;1.23,.94,;.32,-.31,;-1.14,.17,;2.77,.94,;3.86,-.15,;3.86,2.02,)|
Show InChI InChI=1S/C35H31N3O5/c1-22-32(30(37-38(22)2)21-43-25-12-5-9-23(19-25)20-39)29-15-7-14-27-28(34(35(40)41)36-33(27)29)16-8-18-42-31-17-6-11-24-10-3-4-13-26(24)31/h3-7,9-15,17,19-20,36H,8,16,18,21H2,1-2H3,(H,40,41)
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 16 -44.3 59.5n/an/an/an/a7.424



Oncology Innovative Medicines Unit



Assay Description
TR-FRET assay was used to assess the ability of compounds to disrupt the interaction between recombinant human Mcl-1 and a labeled BIM peptide probe....

Nat Chem Biol 12: 931-936 (2016)


Article DOI: 10.1038/nchembio.2174
BindingDB Entry DOI: 10.7270/Q2FN1513
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [171-327]


(Homo sapiens (Human))		BDBM203873
PNG
(7-(3-((4-Boronophenoxy)methyl)-1,5-dimethyl-1H-pyr...)
Show SMILES CC1C(C(COc2ccc(cc2)B(O)O)NN1C)c1cccc2C(CCCOc3cccc4ccccc34)C(Nc12)C(O)=O
Show InChI InChI=1S/C34H38BN3O6/c1-21-31(29(37-38(21)2)20-44-24-17-15-23(16-18-24)35(41)42)28-12-6-11-26-27(33(34(39)40)36-32(26)28)13-7-19-43-30-14-5-9-22-8-3-4-10-25(22)30/h3-6,8-12,14-18,21,27,29,31,33,36-37,41-42H,7,13,19-20H2,1-2H3,(H,39,40)
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 44 -41.8 162n/an/an/an/a7.424



Oncology Innovative Medicines Unit



Assay Description
TR-FRET assay was used to assess the ability of compounds to disrupt the interaction between recombinant human Mcl-1 and a labeled BIM peptide probe....

Nat Chem Biol 12: 931-936 (2016)


Article DOI: 10.1038/nchembio.2174
BindingDB Entry DOI: 10.7270/Q2FN1513
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [171-327]


(Homo sapiens (Human))		BDBM203872
PNG
(7-(3-((3-Acetylphenoxy)methyl)-1,5-dimethyl-1H-pyr...)
Show SMILES CC(=O)c1cccc(OCc2nn(C)c(C)c2-c2cccc3c(CCCOc4cccc5ccccc45)c([nH]c23)C(O)=O)c1 |(-12.87,-2.11,;-11.53,-2.88,;-12.01,-4.36,;-10.2,-2.11,;-10.2,-.57,;-8.87,.2,;-7.53,-.57,;-7.53,-2.11,;-6.2,-2.88,;-5.11,-1.8,;-3.78,-2.57,;-3.3,-4.03,;-1.76,-4.03,;-.67,-5.12,;-1.28,-2.57,;.05,-1.8,;-2.53,-1.66,;-2.48,-.6,;-3.81,.17,;-3.81,1.71,;-2.48,2.48,;-1.14,1.71,;.32,2.18,;-.08,3.67,;1.01,4.76,;.62,6.24,;1.7,7.33,;1.31,8.82,;-.03,9.59,;-.03,11.13,;1.31,11.9,;2.64,11.13,;3.97,11.9,;5.31,11.13,;5.31,9.59,;3.97,8.82,;2.64,9.59,;1.23,.94,;.32,-.31,;-1.14,.17,;2.77,.94,;3.86,-.15,;3.86,2.02,;-8.87,-2.88,)|
Show InChI InChI=1S/C36H33N3O5/c1-22-33(31(38-39(22)3)21-44-26-13-6-12-25(20-26)23(2)40)30-16-8-15-28-29(35(36(41)42)37-34(28)30)17-9-19-43-32-18-7-11-24-10-4-5-14-27(24)32/h4-8,10-16,18,20,37H,9,17,19,21H2,1-3H3,(H,41,42)
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 64 -40.9 237n/an/an/an/a7.424



Oncology Innovative Medicines Unit



Assay Description
TR-FRET assay was used to assess the ability of compounds to disrupt the interaction between recombinant human Mcl-1 and a labeled BIM peptide probe....

Nat Chem Biol 12: 931-936 (2016)


Article DOI: 10.1038/nchembio.2174
BindingDB Entry DOI: 10.7270/Q2FN1513
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 [171-327]


(Homo sapiens (Human))		BDBM203874
PNG
(Mcl-1 inhibitor 10)
Show SMILES Cc1c(c(COc2ccccc2)nn1C)-c1cccc2c(CCCOc3cccc4ccccc34)c([nH]c12)C(O)=O |(.05,-1.8,;-1.28,-2.57,;-2.53,-1.66,;-3.78,-2.57,;-5.11,-1.8,;-6.2,-2.88,;-7.53,-2.11,;-7.53,-.57,;-8.87,.2,;-10.2,-.57,;-10.2,-2.11,;-8.87,-2.88,;-3.3,-4.03,;-1.76,-4.03,;-.67,-5.12,;-2.48,-.6,;-3.81,.17,;-3.81,1.71,;-2.48,2.48,;-1.14,1.71,;.32,2.18,;-.08,3.67,;1.01,4.76,;.62,6.24,;1.7,7.33,;1.31,8.82,;-.03,9.59,;-.03,11.13,;1.31,11.9,;2.64,11.13,;3.97,11.9,;5.31,11.13,;5.31,9.59,;3.97,8.82,;2.64,9.59,;1.23,.94,;.32,-.31,;-1.14,.17,;2.77,.94,;3.86,-.15,;3.86,2.02,)|
Show InChI InChI=1S/C34H31N3O4/c1-22-31(29(36-37(22)2)21-41-24-13-4-3-5-14-24)28-17-9-16-26-27(33(34(38)39)35-32(26)28)18-10-20-40-30-19-8-12-23-11-6-7-15-25(23)30/h3-9,11-17,19,35H,10,18,20-21H2,1-2H3,(H,38,39)
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 104 -39.7 383n/an/an/an/a7.424



Oncology Innovative Medicines Unit



Assay Description
TR-FRET assay was used to assess the ability of compounds to disrupt the interaction between recombinant human Mcl-1 and a labeled BIM peptide probe....

Nat Chem Biol 12: 931-936 (2016)


Article DOI: 10.1038/nchembio.2174
BindingDB Entry DOI: 10.7270/Q2FN1513
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM138200
PNG
(US8871778, 141)
Show SMILES Cc1nn(cc1CN1CC(O)C1)-c1ccnc(Nc2ccc3n(C)c(C)c(Cl)c3c2)n1
Show InChI InChI=1S/C22H24ClN7O/c1-13-15(9-29-11-17(31)12-29)10-30(27-13)20-6-7-24-22(26-20)25-16-4-5-19-18(8-16)21(23)14(2)28(19)3/h4-8,10,17,31H,9,11-12H2,1-3H3,(H,24,25,26)
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n/an/a 0.0300n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant full length SYK (unknown origin) by biochemical Omnia assay

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127433
BindingDB Entry DOI: 10.7270/Q2C2511G
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50548361
PNG
(CHEMBL4744190)
Show SMILES COC(=O)c1nn(C)c2c(C)cc(Nc3nccc(n3)-c3cc(CN(C)C)n(C)n3)cc12
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TBA

Assay Description
Inhibition of recombinant full length SYK (unknown origin) by biochemical Omnia assay

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127433
BindingDB Entry DOI: 10.7270/Q2C2511G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50548350
PNG
(CHEMBL4780257)
Show SMILES CNC(=O)c1nn(C)c2ccc(Nc3nccc(n3)-n3cc(CN4CC(O)C4)c(C)n3)cc12
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TBA

Assay Description
Inhibition of recombinant full length SYK (unknown origin) by biochemical Omnia assay

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127433
BindingDB Entry DOI: 10.7270/Q2C2511G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50548354
PNG
(CHEMBL4753469)
Show SMILES CNC(=O)c1ncn2ccc(Nc3nccc(n3)-n3cc(CN(C)C)cn3)cc12
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TBA

Assay Description
Inhibition of recombinant full length SYK (unknown origin) by biochemical Omnia assay

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127433
BindingDB Entry DOI: 10.7270/Q2C2511G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50548358
PNG
(CHEMBL4753141)
Show SMILES CNC(=O)c1nn(C)c2ccc(Nc3nccc(n3)-n3cc(CN(C)C)c(OC)n3)cc12
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n/an/a 0.110n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant full length SYK (unknown origin) by biochemical Omnia assay

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127433
BindingDB Entry DOI: 10.7270/Q2C2511G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50548362
PNG
(CHEMBL4784088)
Show SMILES CN(C)Cc1cc(nn1C)-c1ccnc(Nc2ccc3n(C)nc(-c4nnc(C)o4)c3c2)n1
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n/an/a 0.130n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant full length SYK (unknown origin) by biochemical Omnia assay

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127433
BindingDB Entry DOI: 10.7270/Q2C2511G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50548357
PNG
(CHEMBL4752008)
Show SMILES CNC(=O)c1nn(C)c2ccc(Nc3nccc(n3)-n3cc(CN(C)C)c(F)n3)cc12
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n/an/a 0.140n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant full length SYK (unknown origin) by biochemical Omnia assay

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127433
BindingDB Entry DOI: 10.7270/Q2C2511G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50548363
PNG
(CHEMBL4753164)
Show SMILES CN(C)Cc1cc(nn1C)-c1ccnc(Nc2ccn3c(C)nc(-c4nnc(C)o4)c3c2)n1
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n/an/a 0.190n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant full length SYK (unknown origin) by biochemical Omnia assay

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127433
BindingDB Entry DOI: 10.7270/Q2C2511G
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50548356
PNG
(CHEMBL4792651)
Show SMILES CNC(=O)c1nc(C)n2ccc(Nc3nccc(n3)-n3cc(cn3)[C@@H]3C[C@@H](F)CN3C)cc12 |r|
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n/an/a 0.200n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant full length SYK (unknown origin) by biochemical Omnia assay

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127433
BindingDB Entry DOI: 10.7270/Q2C2511G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50548351
PNG
(CHEMBL4786316)
Show SMILES CNC(=O)c1nn(C)c2ccc(Nc3nccc(n3)-n3cc(CN(C)C)cn3)cc12
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n/an/a 0.210n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant full length SYK (unknown origin) by biochemical Omnia assay

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127433
BindingDB Entry DOI: 10.7270/Q2C2511G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50548353
PNG
(CHEMBL4762290)
Show SMILES CNC(=O)c1nn(C)c2c(C)cc(Nc3nccc(n3)-n3cc(CN(C)C)cn3)cc12
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n/an/a 0.220n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant full length SYK (unknown origin) by biochemical Omnia assay

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127433
BindingDB Entry DOI: 10.7270/Q2C2511G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50548355
PNG
(CHEMBL4784783)
Show SMILES CNC(=O)c1nc(C)n2ccc(Nc3nccc(n3)-n3cc(cn3)[C@@H]3C[C@H](O)CN3C)cc12 |r|
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n/an/a 0.240n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant full length SYK (unknown origin) by biochemical Omnia assay

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127433
BindingDB Entry DOI: 10.7270/Q2C2511G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50548360
PNG
(CHEMBL4790107)
Show SMILES CNC(=O)c1nn(C)c2c(C)cc(Nc3nccc(n3)-c3cc(CN(C)C)n(C)n3)cc12
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n/an/a 0.260n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant full length SYK (unknown origin) by biochemical Omnia assay

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127433
BindingDB Entry DOI: 10.7270/Q2C2511G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50546393
PNG
(CHEMBL4751083)
Show SMILES CNC(=O)c1nn(C)c2ccc(Nc3nccc(n3)-n3cc(CN(C)C)c(C)n3)cc12
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n/an/a 0.310n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant full length SYK (unknown origin) by biochemical Omnia assay

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127433
BindingDB Entry DOI: 10.7270/Q2C2511G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50548352
PNG
(CHEMBL4793844)
Show SMILES CN(C)Cc1cnn(c1)-c1ccnc(Nc2ccc3n(C)nc(C(=O)N(C)C)c3c2)n1
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n/an/a 0.940n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant full length SYK (unknown origin) by biochemical Omnia assay

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127433
BindingDB Entry DOI: 10.7270/Q2C2511G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50548359
PNG
(CHEMBL4757235)
Show SMILES CNC(=O)c1nn(C)c2ccc(Nc3nccc(n3)-c3cc(CN(C)C)n(C)n3)cc12
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n/an/a 0.950n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant full length SYK (unknown origin) by biochemical Omnia assay

Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127433
BindingDB Entry DOI: 10.7270/Q2C2511G
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))		BDBM50270877
PNG
((R)-4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex...)
Show SMILES CC1(C)CCC(=C(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)C1)c1ccc(Cl)cc1 |r,t:5|
Show InChI InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal 6xHis-tagged Bcl-2 (M1 to F212 residues) expressed in Escherichia coli using HyLite Fluor 647-labeled BIM ...

Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126682
BindingDB Entry DOI: 10.7270/Q2P84GCT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1 [866-1154]


(Homo sapiens (Human))		BDBM264231
PNG
((2R)-N-(3-{5-fluoro- 2-[(3-methoxy-1- methyl-1H-py...)
Show SMILES CC[C@@H](N1CCN(C)CC1)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cn(C)nc2OC)ncc1F |r|
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US Patent
n/an/a<3n/an/an/an/an/an/a


TBA

Assay Description
Enzyme inhibition studies were performed using recombinant JAK1 (amino acids 866-1154, Life Technologies, #PV4774, Carlsbad, Calif.), JAK2 (amino aci...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R1P
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1 [866-1154]


(Homo sapiens (Human))		BDBM264233
PNG
((2R)-N-(3-{2- [(1,3-dimethyl-1H- pyrazol-4-yl)amin...)
Show SMILES COC[C@@H](N1CCN(C)CC1)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cn(C)nc2C)ncc1F |r|
Show InChI InChI=1S/C26H32FN9O2/c1-16-21(14-35(3)33-16)31-26-29-13-19(27)23(32-26)18-12-28-24-17(18)6-5-7-20(24)30-25(37)22(15-38-4)36-10-8-34(2)9-11-36/h5-7,12-14,22,28H,8-11,15H2,1-4H3,(H,30,37)(H,29,31,32)/t22-/m1/s1
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n/an/a<3n/an/an/an/an/an/a



Dizal (Jiangsu) Pharmaceutical Co., Ltd.

US Patent


Assay Description
Enzyme inhibition studies were performed using recombinant JAK1 (amino acids 866-1154, Life Technologies, PV4774, Carlsbad, Calif.), JAK2 (amino acid...

US Patent US10654835 (2020)


BindingDB Entry DOI: 10.7270/Q29C71F3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1 [866-1154]


(Homo sapiens (Human))		BDBM264233
PNG
((2R)-N-(3-{2- [(1,3-dimethyl-1H- pyrazol-4-yl)amin...)
Show SMILES COC[C@@H](N1CCN(C)CC1)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cn(C)nc2C)ncc1F |r|
Show InChI InChI=1S/C26H32FN9O2/c1-16-21(14-35(3)33-16)31-26-29-13-19(27)23(32-26)18-12-28-24-17(18)6-5-7-20(24)30-25(37)22(15-38-4)36-10-8-34(2)9-11-36/h5-7,12-14,22,28H,8-11,15H2,1-4H3,(H,30,37)(H,29,31,32)/t22-/m1/s1
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n/an/a<3n/an/an/an/an/an/a


TBA

Assay Description
Enzyme inhibition studies were performed using recombinant JAK1 (amino acids 866-1154, Life Technologies, #PV4774, Carlsbad, Calif.), JAK2 (amino aci...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R1P
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1 [866-1154]


(Homo sapiens (Human))		BDBM264231
PNG
((2R)-N-(3-{5-fluoro- 2-[(3-methoxy-1- methyl-1H-py...)
Show SMILES CC[C@@H](N1CCN(C)CC1)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cn(C)nc2OC)ncc1F |r|
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n/an/a<3n/an/an/an/an/an/a



Dizal (Jiangsu) Pharmaceutical Co., Ltd.

US Patent


Assay Description
Enzyme inhibition studies were performed using recombinant JAK1 (amino acids 866-1154, Life Technologies, PV4774, Carlsbad, Calif.), JAK2 (amino acid...

US Patent US10654835 (2020)


BindingDB Entry DOI: 10.7270/Q29C71F3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1 [866-1154]


(Homo sapiens (Human))		BDBM264225
PNG
((2R)-3-methoxy-N- (3-{2-[(3-methoxy- 1-methyl-1H-p...)
Show SMILES COC[C@@H](N1CCN(C)CC1)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cn(C)nc2OC)ncc1C |r|
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n/an/a<3n/an/an/an/an/an/a


TBA

Assay Description
Enzyme inhibition studies were performed using recombinant JAK1 (amino acids 866-1154, Life Technologies, #PV4774, Carlsbad, Calif.), JAK2 (amino aci...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R1P
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))		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
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
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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n/an/a<3n/an/an/an/an/an/a



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))		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 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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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 [866-1154]


(Homo sapiens (Human))		BDBM264225
PNG
((2R)-3-methoxy-N- (3-{2-[(3-methoxy- 1-methyl-1H-p...)
Show SMILES COC[C@@H](N1CCN(C)CC1)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cn(C)nc2OC)ncc1C |r|
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Dizal (Jiangsu) Pharmaceutical Co., Ltd.

US Patent


Assay Description
Enzyme inhibition studies were performed using recombinant JAK1 (amino acids 866-1154, Life Technologies, PV4774, Carlsbad, Calif.), JAK2 (amino acid...

US Patent US10654835 (2020)


BindingDB Entry DOI: 10.7270/Q29C71F3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM50288443
PNG
(CHEMBL4166989)
Show SMILES [H][C@]12CN(c3cc(Nc4ncc(C)c(Nc5cccc(CO)c5)n4)cc(c3)S(C)(=O)=O)[C@]([H])(CN1C)C2 |r|
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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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 [866-1154]


(Homo sapiens (Human))		BDBM264240
PNG
((2R)-3-Methoxy-N- (3-{2-[(3-methoxy- 1-methyl-1H-p...)
Show SMILES COC[C@@H](N1CCN(C)CC1)C(=O)Nc1cccc2c(c[nH]c12)-c1ccnc(Nc2cn(C)nc2OC)n1 |r|
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TBA

Assay Description
Enzyme inhibition studies were performed using recombinant JAK1 (amino acids 866-1154, Life Technologies, #PV4774, Carlsbad, Calif.), JAK2 (amino aci...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R1P
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1 [866-1154]


(Homo sapiens (Human))		BDBM264229
PNG
((2R)-N-(3-{2-[(1,3- dimethyl-1H-pyrazol- 4-yl)amin...)
Show SMILES CC[C@@H](N1CCN(C)CC1)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cn(C)nc2C)ncc1F |r|
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n/an/a<4n/an/an/an/an/an/a


TBA

Assay Description
Enzyme inhibition studies were performed using recombinant JAK1 (amino acids 866-1154, Life Technologies, #PV4774, Carlsbad, Calif.), JAK2 (amino aci...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R1P
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1 [866-1154]


(Homo sapiens (Human))		BDBM264224
PNG
((2R)-N-(3-{2-[(3- Methoxy-1-methyl- 1H-pyrazol-4-y...)
Show SMILES CC[C@@H](N1CCN(C)CC1)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cn(C)nc2OC)ncc1C |r|
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TBA

Assay Description
Enzyme inhibition studies were performed using recombinant JAK1 (amino acids 866-1154, Life Technologies, #PV4774, Carlsbad, Calif.), JAK2 (amino aci...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R1P
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
Tyrosine-protein kinase JAK1 [866-1154]


(Homo sapiens (Human))		BDBM264240
PNG
((2R)-3-Methoxy-N- (3-{2-[(3-methoxy- 1-methyl-1H-p...)
Show SMILES COC[C@@H](N1CCN(C)CC1)C(=O)Nc1cccc2c(c[nH]c12)-c1ccnc(Nc2cn(C)nc2OC)n1 |r|
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Dizal (Jiangsu) Pharmaceutical Co., Ltd.

US Patent


Assay Description
Enzyme inhibition studies were performed using recombinant JAK1 (amino acids 866-1154, Life Technologies, PV4774, Carlsbad, Calif.), JAK2 (amino acid...

US Patent US10654835 (2020)


BindingDB Entry DOI: 10.7270/Q29C71F3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1 [866-1154]


(Homo sapiens (Human))		BDBM264229
PNG
((2R)-N-(3-{2-[(1,3- dimethyl-1H-pyrazol- 4-yl)amin...)
Show SMILES CC[C@@H](N1CCN(C)CC1)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cn(C)nc2C)ncc1F |r|
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Dizal (Jiangsu) Pharmaceutical Co., Ltd.

US Patent


Assay Description
Enzyme inhibition studies were performed using recombinant JAK1 (amino acids 866-1154, Life Technologies, PV4774, Carlsbad, Calif.), JAK2 (amino acid...

US Patent US10654835 (2020)


BindingDB Entry DOI: 10.7270/Q29C71F3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM50527916
PNG
(CHEMBL4446962)
Show SMILES COc1nn(C)cc1Nc1ncc(C)c(n1)-c1c[nH]c2c(NCc3ccc(C)nc3C)cccc12
Show InChI InChI=1S/C26H28N8O/c1-15-11-29-26(31-22-14-34(4)33-25(22)35-5)32-23(15)20-13-28-24-19(20)7-6-8-21(24)27-12-18-10-9-16(2)30-17(18)3/h6-11,13-14,27-28H,12H2,1-5H3,(H,29,31,32)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged JAK1 (866 to 1154 residues) expressed in insect cells using FITC-labeled C6-KKHTDDGYMPMSPGVA-NH...

J Med Chem 63: 4517-4527 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01392
BindingDB Entry DOI: 10.7270/Q21V5JDF
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1 [866-1154]


(Homo sapiens (Human))		BDBM264224
PNG
((2R)-N-(3-{2-[(3- Methoxy-1-methyl- 1H-pyrazol-4-y...)
Show SMILES CC[C@@H](N1CCN(C)CC1)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cn(C)nc2OC)ncc1C |r|
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n/an/a<4n/an/an/an/an/an/a



Dizal (Jiangsu) Pharmaceutical Co., Ltd.

US Patent


Assay Description
Enzyme inhibition studies were performed using recombinant JAK1 (amino acids 866-1154, Life Technologies, PV4774, Carlsbad, Calif.), JAK2 (amino acid...

US Patent US10654835 (2020)


BindingDB Entry DOI: 10.7270/Q29C71F3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1 [866-1154]


(Homo sapiens (Human))		BDBM264221
PNG
((2R)-N-(3-{2-[(1,3- dimethyl-1H-pyrazol- 4-yl)amin...)
Show SMILES C[C@@H](N1CCN(C)CC1)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cn(C)nc2C)ncc1C |r|
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n/an/a<5n/an/an/an/an/an/a



Dizal (Jiangsu) Pharmaceutical Co., Ltd.

US Patent


Assay Description
Enzyme inhibition studies were performed using recombinant JAK1 (amino acids 866-1154, Life Technologies, PV4774, Carlsbad, Calif.), JAK2 (amino acid...

US Patent US10654835 (2020)


BindingDB Entry DOI: 10.7270/Q29C71F3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1 [866-1154]


(Homo sapiens (Human))		BDBM313401
PNG
((2R)-N-(3-{2-[(3-ethoxy-1-methyl-1H- pyrazol-4-yl)...)
Show SMILES CCOc1nn(C)cc1Nc1ncc(C)c(n1)-c1c[nH]c2c(NC(=O)[C@@H](COC)N3CCN(C)CC3)cccc12 |r|
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Dizal (Jiangsu) Pharmaceutical Co., Ltd.

US Patent


Assay Description
Enzyme inhibition studies were performed using recombinant JAK1 (amino acids 866-1154, Life Technologies, PV4774, Carlsbad, Calif.), JAK2 (amino acid...

US Patent US10654835 (2020)


BindingDB Entry DOI: 10.7270/Q29C71F3
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 |r|
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 [866-1154]


(Homo sapiens (Human))		BDBM264221
PNG
((2R)-N-(3-{2-[(1,3- dimethyl-1H-pyrazol- 4-yl)amin...)
Show SMILES C[C@@H](N1CCN(C)CC1)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cn(C)nc2C)ncc1C |r|
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TBA

Assay Description
Enzyme inhibition studies were performed using recombinant JAK1 (amino acids 866-1154, Life Technologies, #PV4774, Carlsbad, Calif.), JAK2 (amino aci...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R1P
More data for this
Ligand-Target Pair
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