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Compile Data Set for Download or QSAR

Found 1391 hits with Last Name = 'chuaqui' and Initial = 'c'   
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
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50255960
PNG
(4-(6-methylpyridin-2-yl)-5-(quinoxalin-6-yl)thiazo...)
Show SMILES Cc1cccc(n1)-c1nc(N)sc1-c1ccc2nccnc2c1
Show InChI InChI=1S/C17H13N5S/c1-10-3-2-4-13(21-10)15-16(23-17(18)22-15)11-5-6-12-14(9-11)20-8-7-19-12/h2-9H,1H3,(H2,18,22)
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0.330n/an/an/an/an/an/an/an/a



Abbot Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human TGFBR1


Bioorg Med Chem Lett 19: 912-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.119
BindingDB Entry DOI: 10.7270/Q2FX799C
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50255959
PNG
(4-(5-fluoro-6-methylpyridin-2-yl)-5-(quinoxalin-6-...)
Show SMILES Cc1nc(ccc1F)-c1nc(N)[nH]c1-c1ccc2nccnc2c1
Show InChI InChI=1S/C17H13FN6/c1-9-11(18)3-5-13(22-9)16-15(23-17(19)24-16)10-2-4-12-14(8-10)21-7-6-20-12/h2-8H,1H3,(H3,19,23,24)
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0.700n/an/an/an/an/an/an/an/a



Abbot Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human TGFBR1


Bioorg Med Chem Lett 19: 912-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.119
BindingDB Entry DOI: 10.7270/Q2FX799C
More data for this
Ligand-Target Pair
Myeloid cell leukemia 1 (Mcl-1)


(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
Myeloid cell leukemia 1 (Mcl-1)


(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
Myeloid cell leukemia 1 (Mcl-1)


(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
Myeloid cell leukemia 1 (Mcl-1)


(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
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50255228
PNG
(CHEMBL517068 | N-(5-([1,2,4]triazolo[1,5-a]pyridin...)
Show SMILES CC(=O)Nc1nc(c([nH]1)-c1ccc2ncnn2c1)-c1ccc(F)c(C)n1
Show InChI InChI=1S/C17H14FN7O/c1-9-12(18)4-5-13(21-9)16-15(23-17(24-16)22-10(2)26)11-3-6-14-19-8-20-25(14)7-11/h3-8H,1-2H3,(H2,22,23,24,26)
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2.07n/an/an/an/an/an/an/an/a



Abbot Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human TGFBR1


Bioorg Med Chem Lett 19: 912-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.119
BindingDB Entry DOI: 10.7270/Q2FX799C
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50255227
PNG
(CHEMBL450161 | N-(5-([1,2,4]triazolo[1,5-a]pyridin...)
Show SMILES CC(=O)Nc1nc(c([nH]1)-c1ccc2ncnn2c1)-c1cccc(C)n1
Show InChI InChI=1S/C17H15N7O/c1-10-4-3-5-13(20-10)16-15(22-17(23-16)21-11(2)25)12-6-7-14-18-9-19-24(14)8-12/h3-9H,1-2H3,(H2,21,22,23,25)
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2.95n/an/an/an/an/an/an/an/a



Abbot Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human TGFBR1


Bioorg Med Chem Lett 19: 912-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.119
BindingDB Entry DOI: 10.7270/Q2FX799C
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50255958
PNG
(6-(4-(5-fluoro-6-methylpyridin-2-yl)-2-(4-(methyls...)
Show SMILES Cc1nc(ccc1F)-c1nc([nH]c1-c1ccc2ncnn2c1)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C20H21FN8O2S/c1-13-15(21)4-5-16(24-13)19-18(14-3-6-17-22-12-23-29(17)11-14)25-20(26-19)27-7-9-28(10-8-27)32(2,30)31/h3-6,11-12H,7-10H2,1-2H3,(H,25,26)
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3n/an/an/an/an/an/an/an/a



Abbot Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human TGFBR1


Bioorg Med Chem Lett 19: 912-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.119
BindingDB Entry DOI: 10.7270/Q2FX799C
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50304836
PNG
(1,2-dimethyl-4-(6-methylpyridin-2-yl)-5-(quinoxali...)
Show SMILES Cc1cccc(n1)-c1c(-c2ccc3nccnc3c2)n(C)n(C)c1=O
Show InChI InChI=1S/C19H17N5O/c1-12-5-4-6-15(22-12)17-18(23(2)24(3)19(17)25)13-7-8-14-16(11-13)21-10-9-20-14/h4-11H,1-3H3
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5n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 326-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.108
BindingDB Entry DOI: 10.7270/Q2RN37ZK
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50304849
PNG
(4-(3-ethylphenyl)-1,2-dimethyl-5-(quinoxalin-6-yl)...)
Show SMILES CCc1cccc(c1)-c1c(-c2ccc3nccnc3c2)n(C)n(C)c1=O
Show InChI InChI=1S/C21H20N4O/c1-4-14-6-5-7-15(12-14)19-20(24(2)25(3)21(19)26)16-8-9-17-18(13-16)23-11-10-22-17/h5-13H,4H2,1-3H3
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6n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 326-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.108
BindingDB Entry DOI: 10.7270/Q2RN37ZK
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50255179
PNG
(CHEMBL519939 | N-(4-(5-fluoro-6-methylpyridin-2-yl...)
Show SMILES CC(=O)Nc1nc(c([nH]1)-c1ccc2nccnc2c1)-c1ccc(F)c(C)n1
Show InChI InChI=1S/C19H15FN6O/c1-10-13(20)4-6-15(23-10)18-17(25-19(26-18)24-11(2)27)12-3-5-14-16(9-12)22-8-7-21-14/h3-9H,1-2H3,(H2,24,25,26,27)
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7.10n/an/an/an/an/an/an/an/a



Abbot Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human TGFBR1


Bioorg Med Chem Lett 19: 912-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.119
BindingDB Entry DOI: 10.7270/Q2FX799C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50255231
PNG
(CHEMBL479262 | N-(4-(5-fluoro-6-methylpyridin-2-yl...)
Show SMILES COCC(=O)Nc1nc(c([nH]1)-c1ccc2nccnc2c1)-c1ccc(F)c(C)n1
Show InChI InChI=1S/C20H17FN6O2/c1-11-13(21)4-6-15(24-11)19-18(26-20(27-19)25-17(28)10-29-2)12-3-5-14-16(9-12)23-8-7-22-14/h3-9H,10H2,1-2H3,(H2,25,26,27,28)
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7.20n/an/an/an/an/an/an/an/a



Abbot Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human TGFBR1


Bioorg Med Chem Lett 19: 912-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.119
BindingDB Entry DOI: 10.7270/Q2FX799C
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50255230
PNG
(CHEMBL521441 | N-(4-(5-fluoro-6-methylpyridin-2-yl...)
Show SMILES CCC(=O)Nc1nc(c([nH]1)-c1ccc2nccnc2c1)-c1ccc(F)c(C)n1
Show InChI InChI=1S/C20H17FN6O/c1-3-17(28)25-20-26-18(12-4-6-14-16(10-12)23-9-8-22-14)19(27-20)15-7-5-13(21)11(2)24-15/h4-10H,3H2,1-2H3,(H2,25,26,27,28)
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8.80n/an/an/an/an/an/an/an/a



Abbot Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human TGFBR1


Bioorg Med Chem Lett 19: 912-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.119
BindingDB Entry DOI: 10.7270/Q2FX799C
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50304835
PNG
(1,2-dimethyl-4-(pyridin-2-yl)-5-(quinoxalin-6-yl)-...)
Show SMILES Cn1c(c(-c2ccccn2)c(=O)n1C)-c1ccc2nccnc2c1
Show InChI InChI=1S/C18H15N5O/c1-22-17(12-6-7-13-15(11-12)21-10-9-20-13)16(18(24)23(22)2)14-5-3-4-8-19-14/h3-11H,1-2H3
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11n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 326-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.108
BindingDB Entry DOI: 10.7270/Q2RN37ZK
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50304850
PNG
(1,2-dimethyl-5-(quinoxalin-6-yl)-4-(3-vinylphenyl)...)
Show SMILES Cn1c(c(-c2cccc(C=C)c2)c(=O)n1C)-c1ccc2nccnc2c1
Show InChI InChI=1S/C21H18N4O/c1-4-14-6-5-7-15(12-14)19-20(24(2)25(3)21(19)26)16-8-9-17-18(13-16)23-11-10-22-17/h4-13H,1H2,2-3H3
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12n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 326-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.108
BindingDB Entry DOI: 10.7270/Q2RN37ZK
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50304864
PNG
(4-(3-bromophenyl)-1,2-dimethyl-5-(quinoxalin-6-yl)...)
Show SMILES Cn1c(c(-c2cccc(Br)c2)c(=O)n1C)-c1ccc2nccnc2c1
Show InChI InChI=1S/C19H15BrN4O/c1-23-18(13-6-7-15-16(11-13)22-9-8-21-15)17(19(25)24(23)2)12-4-3-5-14(20)10-12/h3-11H,1-2H3
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12n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 326-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.108
BindingDB Entry DOI: 10.7270/Q2RN37ZK
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50255908
PNG
(4-(5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(5-flu...)
Show SMILES Cc1nc(ccc1F)-c1nc([nH]c1-c1ccc2ncnn2c1)N1CCOCC1
Show InChI InChI=1S/C19H18FN7O/c1-12-14(20)3-4-15(23-12)18-17(13-2-5-16-21-11-22-27(16)10-13)24-19(25-18)26-6-8-28-9-7-26/h2-5,10-11H,6-9H2,1H3,(H,24,25)
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15n/an/an/an/an/an/an/an/a



Abbot Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human TGFBR1


Bioorg Med Chem Lett 19: 912-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.119
BindingDB Entry DOI: 10.7270/Q2FX799C
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50255957
PNG
(1-(4-(5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(5-...)
Show SMILES CC(=O)N1CCN(CC1)c1nc(c([nH]1)-c1ccc2ncnn2c1)-c1ccc(F)c(C)n1
Show InChI InChI=1S/C21H21FN8O/c1-13-16(22)4-5-17(25-13)20-19(15-3-6-18-23-12-24-30(18)11-15)26-21(27-20)29-9-7-28(8-10-29)14(2)31/h3-6,11-12H,7-10H2,1-2H3,(H,26,27)
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15.2n/an/an/an/an/an/an/an/a



Abbot Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human TGFBR1


Bioorg Med Chem Lett 19: 912-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.119
BindingDB Entry DOI: 10.7270/Q2FX799C
More data for this
Ligand-Target Pair
Myeloid cell leukemia 1 (Mcl-1)


(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
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50255909
PNG
(6-(4-(5-fluoro-6-methylpyridin-2-yl)-2-(4-methylpi...)
Show SMILES CN1CCN(CC1)c1nc(c([nH]1)-c1ccc2ncnn2c1)-c1ccc(F)c(C)n1
Show InChI InChI=1S/C20H21FN8/c1-13-15(21)4-5-16(24-13)19-18(14-3-6-17-22-12-23-29(17)11-14)25-20(26-19)28-9-7-27(2)8-10-28/h3-6,11-12H,7-10H2,1-2H3,(H,25,26)
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16.4n/an/an/an/an/an/an/an/a



Abbot Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human TGFBR1


Bioorg Med Chem Lett 19: 912-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.119
BindingDB Entry DOI: 10.7270/Q2FX799C
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50110208
PNG
(4-(4-(benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1...)
Show SMILES NC(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc2OCOc2c1)-c1ccccn1
Show InChI InChI=1S/C22H16N4O3/c23-21(27)13-4-6-14(7-5-13)22-25-19(20(26-22)16-3-1-2-10-24-16)15-8-9-17-18(11-15)29-12-28-17/h1-11H,12H2,(H2,23,27)(H,25,26)
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17n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 326-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.108
BindingDB Entry DOI: 10.7270/Q2RN37ZK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50255906
PNG
(CHEMBL480731 | N-(4-(5-fluoro-6-methylpyridin-2-yl...)
Show SMILES COCCC(=O)Nc1nc(c([nH]1)-c1ccc2nccnc2c1)-c1ccc(F)c(C)n1
Show InChI InChI=1S/C21H19FN6O2/c1-12-14(22)4-6-16(25-12)20-19(27-21(28-20)26-18(29)7-10-30-2)13-3-5-15-17(11-13)24-9-8-23-15/h3-6,8-9,11H,7,10H2,1-2H3,(H2,26,27,28,29)
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19n/an/an/an/an/an/an/an/a



Abbot Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human TGFBR1


Bioorg Med Chem Lett 19: 912-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.119
BindingDB Entry DOI: 10.7270/Q2FX799C
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50304863
PNG
(4-(3-chlorophenyl)-1,2-dimethyl-5-(quinoxalin-6-yl...)
Show SMILES Cn1c(c(-c2cccc(Cl)c2)c(=O)n1C)-c1ccc2nccnc2c1
Show InChI InChI=1S/C19H15ClN4O/c1-23-18(13-6-7-15-16(11-13)22-9-8-21-15)17(19(25)24(23)2)12-4-3-5-14(20)10-12/h3-11H,1-2H3
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19n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 326-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.108
BindingDB Entry DOI: 10.7270/Q2RN37ZK
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50304865
PNG
(CHEMBL607429 | N-(3-(1,2-dimethyl-3-oxo-5-(quinoxa...)
Show SMILES Cn1c(c(-c2cccc(NS(C)(=O)=O)c2)c(=O)n1C)-c1ccc2nccnc2c1
Show InChI InChI=1S/C20H19N5O3S/c1-24-19(14-7-8-16-17(12-14)22-10-9-21-16)18(20(26)25(24)2)13-5-4-6-15(11-13)23-29(3,27)28/h4-12,23H,1-3H3
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19n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 326-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.108
BindingDB Entry DOI: 10.7270/Q2RN37ZK
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50304853
PNG
(4-(3-methoxyphenyl)-1,2-dimethyl-5-(quinoxalin-6-y...)
Show SMILES COc1cccc(c1)-c1c(-c2ccc3nccnc3c2)n(C)n(C)c1=O
Show InChI InChI=1S/C20H18N4O2/c1-23-19(14-7-8-16-17(12-14)22-10-9-21-16)18(20(25)24(23)2)13-5-4-6-15(11-13)26-3/h4-12H,1-3H3
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20n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 326-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.108
BindingDB Entry DOI: 10.7270/Q2RN37ZK
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50304840
PNG
(1,2-dimethyl-5-(quinoxalin-6-yl)-4-m-tolyl-1H-pyra...)
Show SMILES Cc1cccc(c1)-c1c(-c2ccc3nccnc3c2)n(C)n(C)c1=O
Show InChI InChI=1S/C20H18N4O/c1-13-5-4-6-14(11-13)18-19(23(2)24(3)20(18)25)15-7-8-16-17(12-15)22-10-9-21-16/h4-12H,1-3H3
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20n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 326-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.108
BindingDB Entry DOI: 10.7270/Q2RN37ZK
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50304858
PNG
(2-(3-(1,2-dimethyl-3-oxo-5-(quinoxalin-6-yl)-2,3-d...)
Show SMILES Cn1c(c(-c2cccc(CC#N)c2)c(=O)n1C)-c1ccc2nccnc2c1
Show InChI InChI=1S/C21H17N5O/c1-25-20(16-6-7-17-18(13-16)24-11-10-23-17)19(21(27)26(25)2)15-5-3-4-14(12-15)8-9-22/h3-7,10-13H,8H2,1-2H3
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24n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 326-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.108
BindingDB Entry DOI: 10.7270/Q2RN37ZK
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50304855
PNG
(4-(3-(methoxymethyl)phenyl)-1,2-dimethyl-5-(quinox...)
Show SMILES COCc1cccc(c1)-c1c(-c2ccc3nccnc3c2)n(C)n(C)c1=O
Show InChI InChI=1S/C21H20N4O2/c1-24-20(16-7-8-17-18(12-16)23-10-9-22-17)19(21(26)25(24)2)15-6-4-5-14(11-15)13-27-3/h4-12H,13H2,1-3H3
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35n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 326-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.108
BindingDB Entry DOI: 10.7270/Q2RN37ZK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Myeloid cell leukemia 1 (Mcl-1)


(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=1/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
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50255907
PNG
(6-(4-(5-fluoro-6-methylpyridin-2-yl)-2-(piperidin-...)
Show SMILES Cc1nc(ccc1F)-c1nc([nH]c1-c1ccc2ncnn2c1)N1CCCCC1
Show InChI InChI=1S/C20H20FN7/c1-13-15(21)6-7-16(24-13)19-18(14-5-8-17-22-12-23-28(17)11-14)25-20(26-19)27-9-3-2-4-10-27/h5-8,11-12H,2-4,9-10H2,1H3,(H,25,26)
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53.2n/an/an/an/an/an/an/an/a



Abbot Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human TGFBR1


Bioorg Med Chem Lett 19: 912-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.119
BindingDB Entry DOI: 10.7270/Q2FX799C
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50304872
PNG
(1,2-dimethyl-5-(quinoxalin-6-yl)-4-(thiophen-3-yl)...)
Show SMILES Cn1c(c(-c2ccsc2)c(=O)n1C)-c1ccc2nccnc2c1
Show InChI InChI=1S/C17H14N4OS/c1-20-16(11-3-4-13-14(9-11)19-7-6-18-13)15(17(22)21(20)2)12-5-8-23-10-12/h3-10H,1-2H3
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54n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 326-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.108
BindingDB Entry DOI: 10.7270/Q2RN37ZK
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50304852
PNG
(1,2-dimethyl-4-(3-(methylthio)phenyl)-5-(quinoxali...)
Show SMILES CSc1cccc(c1)-c1c(-c2ccc3nccnc3c2)n(C)n(C)c1=O
Show InChI InChI=1S/C20H18N4OS/c1-23-19(14-7-8-16-17(12-14)22-10-9-21-16)18(20(25)24(23)2)13-5-4-6-15(11-13)26-3/h4-12H,1-3H3
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60n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 326-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.108
BindingDB Entry DOI: 10.7270/Q2RN37ZK
More data for this
Ligand-Target Pair
Myeloid cell leukemia 1 (Mcl-1)


(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
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50304870
PNG
(4-(furan-3-yl)-1,2-dimethyl-5-(quinoxalin-6-yl)-1H...)
Show SMILES Cn1c(c(-c2ccoc2)c(=O)n1C)-c1ccc2nccnc2c1
Show InChI InChI=1S/C17H14N4O2/c1-20-16(11-3-4-13-14(9-11)19-7-6-18-13)15(17(22)21(20)2)12-5-8-23-10-12/h3-10H,1-2H3
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73n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 326-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.108
BindingDB Entry DOI: 10.7270/Q2RN37ZK
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50304862
PNG
(4-(3-fluorophenyl)-1,2-dimethyl-5-(quinoxalin-6-yl...)
Show SMILES Cn1c(c(-c2cccc(F)c2)c(=O)n1C)-c1ccc2nccnc2c1
Show InChI InChI=1S/C19H15FN4O/c1-23-18(13-6-7-15-16(11-13)22-9-8-21-15)17(19(25)24(23)2)12-4-3-5-14(20)10-12/h3-11H,1-2H3
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78n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 326-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.108
BindingDB Entry DOI: 10.7270/Q2RN37ZK
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50304839
PNG
(1,2-dimethyl-4-phenyl-5-(quinoxalin-6-yl)-1H-pyraz...)
Show SMILES Cn1c(c(-c2ccccc2)c(=O)n1C)-c1ccc2nccnc2c1
Show InChI InChI=1S/C19H16N4O/c1-22-18(14-8-9-15-16(12-14)21-11-10-20-15)17(19(24)23(22)2)13-6-4-3-5-7-13/h3-12H,1-2H3
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78n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 326-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.108
BindingDB Entry DOI: 10.7270/Q2RN37ZK
More data for this
Ligand-Target Pair
Myeloid cell leukemia 1 (Mcl-1)


(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
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50304854
PNG
(1,2-dimethyl-5-(quinoxalin-6-yl)-4-(3-(trifluorome...)
Show SMILES Cn1c(c(-c2cccc(c2)C(F)(F)F)c(=O)n1C)-c1ccc2nccnc2c1
Show InChI InChI=1S/C20H15F3N4O/c1-26-18(13-6-7-15-16(11-13)25-9-8-24-15)17(19(28)27(26)2)12-4-3-5-14(10-12)20(21,22)23/h3-11H,1-2H3
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111n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 326-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.108
BindingDB Entry DOI: 10.7270/Q2RN37ZK
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50304869
PNG
(4-(furan-2-yl)-1,2-dimethyl-5-(quinoxalin-6-yl)-1H...)
Show SMILES Cn1c(c(-c2ccco2)c(=O)n1C)-c1ccc2nccnc2c1
Show InChI InChI=1S/C17H14N4O2/c1-20-16(11-5-6-12-13(10-11)19-8-7-18-12)15(17(22)21(20)2)14-4-3-9-23-14/h3-10H,1-2H3
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190n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 326-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.108
BindingDB Entry DOI: 10.7270/Q2RN37ZK
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50304871
PNG
(1,2-dimethyl-5-(quinoxalin-6-yl)-4-(thiophen-2-yl)...)
Show SMILES Cn1c(c(-c2cccs2)c(=O)n1C)-c1ccc2nccnc2c1
Show InChI InChI=1S/C17H14N4OS/c1-20-16(11-5-6-12-13(10-11)19-8-7-18-12)15(17(22)21(20)2)14-4-3-9-23-14/h3-10H,1-2H3
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365n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 326-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.108
BindingDB Entry DOI: 10.7270/Q2RN37ZK
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50304856
PNG
(4-(3-(hydroxymethyl)phenyl)-1,2-dimethyl-5-(quinox...)
Show SMILES Cn1c(c(-c2cccc(CO)c2)c(=O)n1C)-c1ccc2nccnc2c1
Show InChI InChI=1S/C20H18N4O2/c1-23-19(15-6-7-16-17(11-15)22-9-8-21-16)18(20(26)24(23)2)14-5-3-4-13(10-14)12-25/h3-11,25H,12H2,1-2H3
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370n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 326-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.108
BindingDB Entry DOI: 10.7270/Q2RN37ZK
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50304859
PNG
(4-(3-acetylphenyl)-1,2-dimethyl-5-(quinoxalin-6-yl...)
Show SMILES CC(=O)c1cccc(c1)-c1c(-c2ccc3nccnc3c2)n(C)n(C)c1=O
Show InChI InChI=1S/C21H18N4O2/c1-13(26)14-5-4-6-15(11-14)19-20(24(2)25(3)21(19)27)16-7-8-17-18(12-16)23-10-9-22-17/h4-12H,1-3H3
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410n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 326-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.108
BindingDB Entry DOI: 10.7270/Q2RN37ZK
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50304861
PNG
(CHEMBL593950 | methyl 3-(1,2-dimethyl-3-oxo-5-(qui...)
Show SMILES COC(=O)c1cccc(c1)-c1c(-c2ccc3nccnc3c2)n(C)n(C)c1=O
Show InChI InChI=1S/C21H18N4O3/c1-24-19(14-7-8-16-17(12-14)23-10-9-22-16)18(20(26)25(24)2)13-5-4-6-15(11-13)21(27)28-3/h4-12H,1-3H3
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440n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 326-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.108
BindingDB Entry DOI: 10.7270/Q2RN37ZK
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50304873
PNG
(4-(benzo[c][1,2,5]oxadiazol-5-yl)-1,2-dimethyl-5-(...)
Show SMILES Cn1c(c(-c2ccc3nonc3c2)c(=O)n1C)-c1ccc2nccnc2c1
Show InChI InChI=1S/C19H14N6O2/c1-24-18(12-4-5-13-15(10-12)21-8-7-20-13)17(19(26)25(24)2)11-3-6-14-16(9-11)23-27-22-14/h3-10H,1-2H3
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640n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 326-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.108
BindingDB Entry DOI: 10.7270/Q2RN37ZK
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50304866
PNG
(CHEMBL593945 | N-(3-(1,2-dimethyl-3-oxo-5-(quinoxa...)
Show SMILES CC(=O)Nc1cccc(c1)-c1c(-c2ccc3nccnc3c2)n(C)n(C)c1=O
Show InChI InChI=1S/C21H19N5O2/c1-13(27)24-16-6-4-5-14(11-16)19-20(25(2)26(3)21(19)28)15-7-8-17-18(12-15)23-10-9-22-17/h4-12H,1-3H3,(H,24,27)
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920n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 326-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.108
BindingDB Entry DOI: 10.7270/Q2RN37ZK
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50304875
PNG
(4-(1H-indol-5-yl)-1,2-dimethyl-5-(quinoxalin-6-yl)...)
Show SMILES Cn1c(c(-c2ccc3[nH]ccc3c2)c(=O)n1C)-c1ccc2nccnc2c1
Show InChI InChI=1S/C21H17N5O/c1-25-20(15-4-6-17-18(12-15)24-10-9-23-17)19(21(27)26(25)2)14-3-5-16-13(11-14)7-8-22-16/h3-12,22H,1-2H3
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1.12E+3n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 326-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.108
BindingDB Entry DOI: 10.7270/Q2RN37ZK
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50304874
PNG
(4-(benzo[b]thiophen-3-yl)-1,2-dimethyl-5-(quinoxal...)
Show SMILES Cn1c(c(-c2csc3ccccc23)c(=O)n1C)-c1ccc2nccnc2c1 |(1.19,-27.99,;-.28,-28.46,;-.76,-29.93,;-2.31,-29.93,;-3.09,-31.25,;-2.47,-32.65,;-3.62,-33.67,;-4.95,-32.89,;-6.41,-33.35,;-7.54,-32.32,;-7.21,-30.81,;-5.74,-30.35,;-4.61,-31.39,;-2.78,-28.46,;-4.25,-27.98,;-1.54,-27.55,;-1.54,-26.01,;.14,-31.17,;-.49,-32.58,;.41,-33.83,;1.95,-33.67,;2.85,-34.91,;4.39,-34.75,;5.01,-33.33,;4.1,-32.09,;2.58,-32.26,;1.67,-31.01,)|
Show InChI InChI=1S/C21H16N4OS/c1-24-20(13-7-8-16-17(11-13)23-10-9-22-16)19(21(26)25(24)2)15-12-27-18-6-4-3-5-14(15)18/h3-12H,1-2H3
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1.87E+3n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 326-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.108
BindingDB Entry DOI: 10.7270/Q2RN37ZK
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50304837
PNG
(1,2-dimethyl-4-(pyridin-3-yl)-5-(quinoxalin-6-yl)-...)
Show SMILES Cn1c(c(-c2cccnc2)c(=O)n1C)-c1ccc2nccnc2c1
Show InChI InChI=1S/C18H15N5O/c1-22-17(12-5-6-14-15(10-12)21-9-8-20-14)16(18(24)23(22)2)13-4-3-7-19-11-13/h3-11H,1-2H3
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>2.80E+3n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 326-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.108
BindingDB Entry DOI: 10.7270/Q2RN37ZK
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50304838
PNG
(1,2-dimethyl-4-(2-methylpyridin-4-yl)-5-(quinoxali...)
Show SMILES Cc1cc(ccn1)-c1c(-c2ccc3nccnc3c2)n(C)n(C)c1=O
Show InChI InChI=1S/C19H17N5O/c1-12-10-13(6-7-20-12)17-18(23(2)24(3)19(17)25)14-4-5-15-16(11-14)22-9-8-21-15/h4-11H,1-3H3
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>2.80E+3n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]HTS446284 from human recombinant His-tagged TGFbetaR1 after 1 hr by scintillation counting


Bioorg Med Chem Lett 20: 326-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.108
BindingDB Entry DOI: 10.7270/Q2RN37ZK
More data for this
Ligand-Target Pair
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