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Compile Data Set for Download or QSAR

Found 671 hits Enz. Inhib. hit(s) with Target = 'Tankyrase-2'   
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
Tankyrase-2


(Homo sapiens (Human))
BDBM259594
PNG
(US9505749, 107)
Show SMILES O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)Oc1ccccn1 |r,wU:17.18,wD:20.25,(2.67,5,;1.33,4.23,;,5,;-1.33,4.23,;-2.67,5,;-4,4.23,;-4,2.69,;-5.33,1.93,;-5.33,.38,;-6.67,-.38,;-8,.38,;-8,1.93,;-6.67,2.69,;-6.67,4.23,;-8,5,;-5.33,5,;1.33,2.69,;2.67,1.93,;4,2.69,;5.33,1.93,;5.33,.38,;4,-.38,;2.67,.38,;6.67,-.38,;6.67,-1.93,;8,-2.69,;8,-4.23,;6.67,-5,;5.33,-4.23,;5.33,-2.69,)|
Show InChI InChI=1/C22H24N4O3S/c27-19(12-14-30-22-25-18-6-2-1-5-17(18)21(28)26-22)24-15-8-10-16(11-9-15)29-20-7-3-4-13-23-20/h1-7,13,15-16H,8-12,14H2,(H,24,27)(H,25,26,28)/t15-,16-
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n/an/a 0.0882n/an/an/an/an/an/a



AMGEN INC.

US Patent


Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase-2


(Homo sapiens (Human))
BDBM259593
PNG
(US9505749, 105)
Show SMILES Clc1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)CCSc2nc3ccccc3c(=O)[nH]2)cc1 |r,wU:9.12,wD:6.5,(6.67,-5.78,;6.67,-4.23,;5.33,-3.47,;5.33,-1.93,;6.67,-1.15,;6.67,.38,;5.33,1.15,;5.33,2.69,;4,3.47,;2.67,2.69,;2.67,1.15,;4,.38,;1.33,3.47,;1.33,5,;2.67,5.78,;,5.78,;-1.33,5,;-2.67,5.78,;-4,5,;-4,3.47,;-5.33,2.69,;-5.33,1.15,;-6.67,.38,;-8,1.15,;-8,2.69,;-6.67,3.47,;-6.67,5,;-8,5.78,;-5.33,5.78,;8,-1.93,;8,-3.47,)|
Show InChI InChI=1/C23H24ClN3O3S/c24-15-5-9-17(10-6-15)30-18-11-7-16(8-12-18)25-21(28)13-14-31-23-26-20-4-2-1-3-19(20)22(29)27-23/h1-6,9-10,16,18H,7-8,11-14H2,(H,25,28)(H,26,27,29)/t16-,18-
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US Patent


Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50234915
PNG
(CHEMBL4069447)
Show SMILES Cc1cccc2c1nc(CCC(=O)Nc1ccc(cc1)C(=O)Nc1cccc3cccnc13)[nH]c2=O
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University of Bath

Curated by ChEMBL




J Med Chem 60: 814-820 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50234915
PNG
(CHEMBL4069447)
Show SMILES Cc1cccc2c1nc(CCC(=O)Nc1ccc(cc1)C(=O)Nc1cccc3cccnc13)[nH]c2=O
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Curated by ChEMBL




J Med Chem 60: 814-820 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tankyrase-2


(Homo sapiens (Human))
BDBM259584
PNG
(US9505749, 95)
Show SMILES O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)c1ncc(o1)-c1ccccc1 |r,wU:17.18,wD:20.25,(-2.08,.92,;-2.08,-.62,;-3.42,-1.39,;-3.42,-2.93,;-4.75,-3.7,;-6.08,-2.93,;-7.42,-3.7,;-8.75,-2.93,;-10.08,-3.7,;-11.42,-2.93,;-11.42,-1.39,;-10.08,-.62,;-8.75,-1.39,;-7.42,-.62,;-7.42,.92,;-6.08,-1.39,;-.75,-1.39,;.58,-.62,;.58,.92,;1.92,1.69,;3.25,.92,;3.25,-.62,;1.92,-1.39,;4.59,1.69,;4.59,3.23,;6.05,3.7,;6.96,2.46,;6.05,1.21,;8.44,2.06,;8.84,.57,;10.33,.17,;11.42,1.26,;11.02,2.75,;9.53,3.15,)|
Show InChI InChI=1/C27H28N4O3/c32-25(12-6-11-24-30-22-10-5-4-9-21(22)26(33)31-24)29-20-15-13-19(14-16-20)27-28-17-23(34-27)18-7-2-1-3-8-18/h1-5,7-10,17,19-20H,6,11-16H2,(H,29,32)(H,30,31,33)/t19-,20-
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Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase-2


(Homo sapiens (Human))
BDBM259612
PNG
(US9505749, 125)
Show SMILES Clc1ccc(cc1)-c1nnc(o1)[C@H]1CC[C@@H](CC1)NC(=O)CCSc1nc2ccccc2c(=O)[nH]1 |r,wU:15.20,wD:12.13,(11.45,-6.56,;10.36,-5.47,;8.87,-5.87,;7.78,-4.78,;8.18,-3.3,;9.67,-2.9,;10.76,-3.99,;7.09,-2.21,;7.09,-.67,;5.63,-.19,;4.72,-1.44,;5.63,-2.68,;3.18,-1.44,;2.41,-.1,;.87,-.1,;.1,-1.44,;.87,-2.77,;2.41,-2.77,;-1.44,-1.44,;-2.21,-.1,;-1.44,1.23,;-3.75,-.1,;-4.52,1.23,;-6.06,1.23,;-6.83,2.56,;-8.37,2.56,;-9.14,3.9,;-10.68,3.9,;-11.45,5.23,;-10.68,6.56,;-9.14,6.56,;-8.37,5.23,;-6.83,5.23,;-6.06,6.56,;-6.06,3.9,)|
Show InChI InChI=1/C25H24ClN5O3S/c26-17-9-5-15(6-10-17)23-30-31-24(34-23)16-7-11-18(12-8-16)27-21(32)13-14-35-25-28-20-4-2-1-3-19(20)22(33)29-25/h1-6,9-10,16,18H,7-8,11-14H2,(H,27,32)(H,28,29,33)/t16-,18-
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Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase-2


(Homo sapiens (Human))
BDBM259519
PNG
(US9505749, 30)
Show SMILES COc1ccc(cc1)-c1nnc(o1)[C@H]1CC[C@@H](CC1)NC(=O)CCCc1nc2ccccc2c(=O)[nH]1 |r,wU:16.21,wD:13.14,(.62,-9.5,;.22,-8.01,;1.31,-6.92,;.91,-5.43,;2,-4.34,;3.48,-4.74,;3.88,-6.23,;2.79,-7.32,;4.57,-3.65,;6.11,-3.65,;6.59,-2.19,;5.34,-1.28,;4.1,-2.19,;5.34,.26,;6.68,1.03,;6.68,2.57,;5.34,3.34,;4.01,2.57,;4.01,1.03,;5.33,4.88,;3.99,5.65,;3.99,7.19,;2.66,4.88,;1.33,5.65,;-.01,4.88,;-1.34,5.65,;-2.68,4.88,;-4.01,5.65,;-5.34,4.88,;-6.68,5.65,;-6.68,7.19,;-5.34,7.96,;-4.01,7.19,;-2.68,7.96,;-2.68,9.5,;-1.34,7.19,)|
Show InChI InChI=1/C27H29N5O4/c1-35-20-15-11-18(12-16-20)27-32-31-26(36-27)17-9-13-19(14-10-17)28-24(33)8-4-7-23-29-22-6-3-2-5-21(22)25(34)30-23/h2-3,5-6,11-12,15-17,19H,4,7-10,13-14H2,1H3,(H,28,33)(H,29,30,34)/t17-,19-
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Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase-2


(Homo sapiens (Human))
BDBM259541
PNG
(US9505749, 52)
Show SMILES FC(F)(F)c1ccc2n(C3CCN(CC3)C(=O)CCCc3nc4ccccc4c(=O)[nH]3)c(=O)[nH]c2c1
Show InChI InChI=1S/C25H24F3N5O3/c26-25(27,28)15-8-9-20-19(14-15)30-24(36)33(20)16-10-12-32(13-11-16)22(34)7-3-6-21-29-18-5-2-1-4-17(18)23(35)31-21/h1-2,4-5,8-9,14,16H,3,6-7,10-13H2,(H,30,36)(H,29,31,35)
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Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase-2


(Homo sapiens (Human))
BDBM259524
PNG
(US9505749, 35)
Show SMILES Fc1ccc(cc1Cl)-c1nnc(o1)[C@H]1CC[C@@H](CC1)NC(=O)CCCc1nc2ccccc2c(=O)[nH]1 |r,wU:16.21,wD:13.14,(.22,-8.75,;1.31,-7.66,;2.79,-8.06,;3.88,-6.97,;3.48,-5.49,;2,-5.09,;.91,-6.18,;-.58,-5.78,;4.57,-4.4,;6.11,-4.4,;6.59,-2.93,;5.34,-2.03,;4.1,-2.93,;5.34,-.49,;6.68,.28,;6.68,1.82,;5.34,2.59,;4.01,1.82,;4.01,.28,;5.33,4.13,;3.99,4.9,;3.99,6.44,;2.66,4.13,;1.33,4.9,;-.01,4.13,;-1.34,4.9,;-2.68,4.13,;-4.01,4.9,;-5.34,4.13,;-6.68,4.9,;-6.68,6.44,;-5.34,7.21,;-4.01,6.44,;-2.68,7.21,;-2.68,8.75,;-1.34,6.44,)|
Show InChI InChI=1/C26H25ClFN5O3/c27-19-14-16(10-13-20(19)28)26-33-32-25(36-26)15-8-11-17(12-9-15)29-23(34)7-3-6-22-30-21-5-2-1-4-18(21)24(35)31-22/h1-2,4-5,10,13-15,17H,3,6-9,11-12H2,(H,29,34)(H,30,31,35)/t15-,17-
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Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50234916
PNG
(CHEMBL4098188)
Show SMILES O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(cc1)C(=O)Nc1cccc2cccnc12
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University of Bath

Curated by ChEMBL




J Med Chem 60: 814-820 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50234916
PNG
(CHEMBL4098188)
Show SMILES O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(cc1)C(=O)Nc1cccc2cccnc12
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University of Bath

Curated by ChEMBL




J Med Chem 60: 814-820 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tankyrase-2


(Homo sapiens (Human))
BDBM259550
PNG
(US9505749, 61)
Show SMILES O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCC(CC1)n1c2cccc(C#N)c2[nH]c1=O
Show InChI InChI=1S/C25H24N6O3/c26-15-16-5-3-8-20-23(16)29-25(34)31(20)17-11-13-30(14-12-17)22(32)10-4-9-21-27-19-7-2-1-6-18(19)24(33)28-21/h1-3,5-8,17H,4,9-14H2,(H,29,34)(H,27,28,33)
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Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase-2


(Homo sapiens (Human))
BDBM259574
PNG
(US9505749, 85)
Show SMILES Clc1ccc2n([C@H]3CC[C@@H](CC3)NC(=O)CCc3nc4ccccc4c(=O)[nH]3)c(=O)[nH]c2c1 |r,wU:6.5,wD:9.12,(-.35,-6.38,;.74,-5.29,;.26,-3.82,;1.29,-2.68,;2.8,-3,;4.04,-2.09,;4.04,-.55,;2.71,.22,;2.71,1.76,;4.04,2.53,;5.38,1.76,;5.38,.22,;4.04,4.07,;2.71,4.84,;2.71,6.38,;1.38,4.07,;.04,4.84,;-1.29,4.07,;-2.62,4.84,;-3.96,4.07,;-5.29,4.84,;-6.62,4.07,;-6.62,2.53,;-5.29,1.76,;-3.96,2.53,;-2.62,1.76,;-2.62,.22,;-1.29,2.53,;5.29,-3,;6.62,-2.23,;4.81,-4.46,;3.27,-4.46,;2.24,-5.61,)|
Show InChI InChI=1/C24H24ClN5O3/c25-14-5-10-20-19(13-14)28-24(33)30(20)16-8-6-15(7-9-16)26-22(31)12-11-21-27-18-4-2-1-3-17(18)23(32)29-21/h1-5,10,13,15-16H,6-9,11-12H2,(H,26,31)(H,28,33)(H,27,29,32)/t15-,16-
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Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase-2


(Homo sapiens (Human))
BDBM259520
PNG
(US9505749, 31)
Show SMILES Fc1cccc(c1)-c1nnc(o1)[C@H]1CC[C@@H](CC1)NC(=O)CCCc1nc2ccccc2c(=O)[nH]1 |r,wU:15.20,wD:12.13,(-.58,-6.12,;.91,-6.52,;1.31,-8.01,;2.79,-8.41,;3.88,-7.32,;3.48,-5.83,;2,-5.43,;4.57,-4.74,;6.11,-4.74,;6.59,-3.28,;5.34,-2.37,;4.1,-3.28,;5.34,-.83,;6.68,-.06,;6.68,1.48,;5.34,2.25,;4.01,1.48,;4.01,-.06,;5.33,3.79,;3.99,4.56,;3.99,6.1,;2.66,3.79,;1.33,4.56,;-.01,3.79,;-1.34,4.56,;-2.68,3.79,;-4.01,4.56,;-5.34,3.79,;-6.68,4.56,;-6.68,6.1,;-5.34,6.87,;-4.01,6.1,;-2.68,6.87,;-2.68,8.41,;-1.34,6.1,)|
Show InChI InChI=1/C26H26FN5O3/c27-18-6-3-5-17(15-18)26-32-31-25(35-26)16-11-13-19(14-12-16)28-23(33)10-4-9-22-29-21-8-2-1-7-20(21)24(34)30-22/h1-3,5-8,15-16,19H,4,9-14H2,(H,28,33)(H,29,30,34)/t16-,19-
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AMGEN INC.

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Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase-2


(Homo sapiens (Human))
BDBM259599
PNG
(US9505749, 112)
Show SMILES Clc1cccc(O[C@H]2CC[C@@H](CC2)NC(=O)CCSc2nc3ccccc3c(=O)[nH]2)c1 |r,wU:10.13,wD:7.6,(4,-5,;5.33,-4.23,;6.67,-5,;8,-4.23,;8,-2.69,;6.67,-1.93,;6.67,-.38,;5.33,.38,;5.33,1.93,;4,2.69,;2.67,1.93,;2.67,.38,;4,-.38,;1.33,2.69,;1.33,4.23,;2.67,5,;,5,;-1.33,4.23,;-2.67,5,;-4,4.23,;-4,2.69,;-5.33,1.93,;-5.33,.38,;-6.67,-.38,;-8,.38,;-8,1.93,;-6.67,2.69,;-6.67,4.23,;-8,5,;-5.33,5,;5.33,-2.69,)|
Show InChI InChI=1/C23H24ClN3O3S/c24-15-4-3-5-18(14-15)30-17-10-8-16(9-11-17)25-21(28)12-13-31-23-26-20-7-2-1-6-19(20)22(29)27-23/h1-7,14,16-17H,8-13H2,(H,25,28)(H,26,27,29)/t16-,17-
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US Patent


Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase-2


(Homo sapiens (Human))
BDBM259525
PNG
(US9505749, 36)
Show SMILES Clc1cccc(c1)-c1nnc(o1)[C@H]1CC[C@@H](CC1)NC(=O)CCCc1nc2ccccc2c(=O)[nH]1 |r,wU:15.20,wD:12.13,(-.58,-6.12,;.91,-6.52,;1.31,-8.01,;2.79,-8.41,;3.88,-7.32,;3.48,-5.83,;2,-5.43,;4.57,-4.74,;6.11,-4.74,;6.59,-3.28,;5.34,-2.37,;4.1,-3.28,;5.34,-.83,;6.68,-.06,;6.68,1.48,;5.34,2.25,;4.01,1.48,;4.01,-.06,;5.33,3.79,;3.99,4.56,;3.99,6.1,;2.66,3.79,;1.33,4.56,;-.01,3.79,;-1.34,4.56,;-2.68,3.79,;-4.01,4.56,;-5.34,3.79,;-6.68,4.56,;-6.68,6.1,;-5.34,6.87,;-4.01,6.1,;-2.68,6.87,;-2.68,8.41,;-1.34,6.1,)|
Show InChI InChI=1/C26H26ClN5O3/c27-18-6-3-5-17(15-18)26-32-31-25(35-26)16-11-13-19(14-12-16)28-23(33)10-4-9-22-29-21-8-2-1-7-20(21)24(34)30-22/h1-3,5-8,15-16,19H,4,9-14H2,(H,28,33)(H,29,30,34)/t16-,19-
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n/an/a 0.270n/an/an/an/an/an/a



AMGEN INC.

US Patent


Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase-2


(Homo sapiens (Human))
BDBM259557
PNG
(US9505749, 68)
Show SMILES O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCC(CC1)n1c2ccc(cc2[nH]c1=O)C#N
Show InChI InChI=1S/C25H24N6O3/c26-15-16-8-9-21-20(14-16)28-25(34)31(21)17-10-12-30(13-11-17)23(32)7-3-6-22-27-19-5-2-1-4-18(19)24(33)29-22/h1-2,4-5,8-9,14,17H,3,6-7,10-13H2,(H,28,34)(H,27,29,33)
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AMGEN INC.

US Patent


Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase-2


(Homo sapiens (Human))
BDBM259600
PNG
(US9505749, 113)
Show SMILES Clc1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)CCSc2nc3ccccc3c(=O)[nH]2)cc1C#N |r,wU:9.12,wD:6.5,(6.67,-5.77,;6.67,-4.24,;8,-3.47,;8,-1.93,;6.67,-1.16,;6.67,.38,;5.33,1.15,;5.33,2.69,;4,3.46,;2.67,2.69,;2.67,1.15,;4,.38,;1.33,3.46,;1.33,5,;2.67,5.77,;,5.77,;-1.33,5,;-2.67,5.77,;-4,5,;-4,3.46,;-5.33,2.69,;-5.33,1.15,;-6.67,.38,;-8,1.15,;-8,2.69,;-6.67,3.46,;-6.67,5,;-8,5.77,;-5.33,5.77,;5.33,-1.93,;5.33,-3.47,;4,-4.24,;2.67,-5.01,)|
Show InChI InChI=1/C24H23ClN4O3S/c25-20-10-9-18(13-15(20)14-26)32-17-7-5-16(6-8-17)27-22(30)11-12-33-24-28-21-4-2-1-3-19(21)23(31)29-24/h1-4,9-10,13,16-17H,5-8,11-12H2,(H,27,30)(H,28,29,31)/t16-,17-
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AMGEN INC.

US Patent


Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase-2


(Homo sapiens (Human))
BDBM259521
PNG
(US9505749, 32)
Show SMILES COc1cccc(c1)-c1nnc(o1)[C@H]1CC[C@@H](CC1)NC(=O)CCCc1nc2ccccc2c(=O)[nH]1 |r,wU:16.21,wD:13.14,(-1.67,-7.21,;-.58,-6.12,;.91,-6.52,;1.31,-8.01,;2.79,-8.41,;3.88,-7.32,;3.48,-5.83,;2,-5.43,;4.57,-4.74,;6.11,-4.74,;6.59,-3.28,;5.34,-2.37,;4.1,-3.28,;5.34,-.83,;6.68,-.06,;6.68,1.48,;5.34,2.25,;4.01,1.48,;4.01,-.06,;5.33,3.79,;3.99,4.56,;3.99,6.1,;2.66,3.79,;1.33,4.56,;-.01,3.79,;-1.34,4.56,;-2.68,3.79,;-4.01,4.56,;-5.34,3.79,;-6.68,4.56,;-6.68,6.1,;-5.34,6.87,;-4.01,6.1,;-2.68,6.87,;-2.68,8.41,;-1.34,6.1,)|
Show InChI InChI=1/C27H29N5O4/c1-35-20-7-4-6-18(16-20)27-32-31-26(36-27)17-12-14-19(15-13-17)28-24(33)11-5-10-23-29-22-9-3-2-8-21(22)25(34)30-23/h2-4,6-9,16-17,19H,5,10-15H2,1H3,(H,28,33)(H,29,30,34)/t17-,19-
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AMGEN INC.

US Patent


Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase-2


(Homo sapiens (Human))
BDBM259596
PNG
(US9505749, 109)
Show SMILES O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)Oc1cccc(c1)C#N |r,wU:17.18,wD:20.25,(2.67,5.39,;1.33,4.62,;,5.39,;-1.33,4.62,;-2.67,5.39,;-4,4.62,;-4,3.08,;-5.33,2.31,;-5.33,.77,;-6.67,,;-8,.77,;-8,2.31,;-6.67,3.08,;-6.67,4.62,;-8,5.39,;-5.33,5.39,;1.33,3.08,;2.67,2.31,;4,3.08,;5.33,2.31,;5.33,.77,;4,,;2.67,.77,;6.67,,;6.67,-1.54,;8,-2.31,;8,-3.85,;6.67,-4.62,;5.33,-3.85,;5.33,-2.31,;4,-4.62,;2.67,-5.39,)|
Show InChI InChI=1/C24H24N4O3S/c25-15-16-4-3-5-19(14-16)31-18-10-8-17(9-11-18)26-22(29)12-13-32-24-27-21-7-2-1-6-20(21)23(30)28-24/h1-7,14,17-18H,8-13H2,(H,26,29)(H,27,28,30)/t17-,18-
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AMGEN INC.

US Patent


Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase-2


(Homo sapiens (Human))
BDBM259517
PNG
(US9505749, 28)
Show SMILES Fc1ccc(cc1)-c1nnc(o1)[C@H]1CC[C@@H](CC1)NC(=O)CCCc1nc2ccccc2c(=O)[nH]1 |r,wU:15.20,wD:12.13,(.22,-8.75,;1.31,-7.66,;.91,-6.18,;2,-5.09,;3.48,-5.49,;3.88,-6.97,;2.79,-8.06,;4.57,-4.4,;6.11,-4.4,;6.59,-2.93,;5.34,-2.03,;4.1,-2.93,;5.34,-.49,;6.68,.28,;6.68,1.82,;5.34,2.59,;4.01,1.82,;4.01,.28,;5.33,4.13,;3.99,4.9,;3.99,6.44,;2.66,4.13,;1.33,4.9,;-.01,4.13,;-1.34,4.9,;-2.68,4.13,;-4.01,4.9,;-5.34,4.13,;-6.68,4.9,;-6.68,6.44,;-5.34,7.21,;-4.01,6.44,;-2.68,7.21,;-2.68,8.75,;-1.34,6.44,)|
Show InChI InChI=1/C26H26FN5O3/c27-18-12-8-16(9-13-18)25-31-32-26(35-25)17-10-14-19(15-11-17)28-23(33)7-3-6-22-29-21-5-2-1-4-20(21)24(34)30-22/h1-2,4-5,8-9,12-13,17,19H,3,6-7,10-11,14-15H2,(H,28,33)(H,29,30,34)/t17-,19-
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AMGEN INC.

US Patent


Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase-2


(Homo sapiens (Human))
BDBM259522
PNG
(US9505749, 33)
Show SMILES O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)c1nnc(o1)-c1ccncc1 |r,wU:17.18,wD:20.25,(3.99,6.1,;3.99,4.56,;2.66,3.79,;1.33,4.56,;-.01,3.79,;-1.34,4.56,;-2.68,3.79,;-4.01,4.56,;-5.34,3.79,;-6.68,4.56,;-6.68,6.1,;-5.34,6.87,;-4.01,6.1,;-2.68,6.87,;-2.68,8.41,;-1.34,6.1,;5.33,3.79,;5.34,2.25,;6.68,1.48,;6.68,-.06,;5.34,-.83,;4.01,-.06,;4.01,1.48,;5.34,-2.37,;6.59,-3.28,;6.11,-4.74,;4.57,-4.74,;4.1,-3.28,;3.48,-5.83,;2,-5.43,;.91,-6.52,;1.31,-8.01,;2.79,-8.41,;3.88,-7.32,)|
Show InChI InChI=1/C25H26N6O3/c32-22(7-3-6-21-28-20-5-2-1-4-19(20)23(33)29-21)27-18-10-8-16(9-11-18)24-30-31-25(34-24)17-12-14-26-15-13-17/h1-2,4-5,12-16,18H,3,6-11H2,(H,27,32)(H,28,29,33)/t16-,18-
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AMGEN INC.

US Patent


Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase-2


(Homo sapiens (Human))
BDBM259575
PNG
(US9505749, 86)
Show SMILES Clc1ccc2[nH]c(=O)n([C@H]3CC[C@@H](CC3)NC(=O)CCc3nc4ccccc4c(=O)[nH]3)c2c1 |r,wU:12.15,wD:9.8,(5.96,-4.68,;6.73,-3.35,;8.27,-3.35,;9.04,-2.02,;8.27,-.68,;8.74,.78,;7.5,1.69,;7.5,3.23,;6.25,.78,;4.76,1.18,;4.36,2.67,;2.88,3.07,;1.79,1.98,;2.19,.49,;3.67,.09,;.3,2.37,;-1.03,3.14,;-1.03,4.68,;-2.37,2.37,;-3.7,3.14,;-5.03,2.37,;-5.03,.83,;-6.37,.06,;-6.37,-1.48,;-7.7,-2.25,;-9.04,-1.48,;-9.04,.06,;-7.7,.83,;-7.7,2.37,;-9.04,3.14,;-6.37,3.14,;6.73,-.68,;5.96,-2.02,)|
Show InChI InChI=1/C24H24ClN5O3/c25-14-5-10-19-20(13-14)30(24(33)28-19)16-8-6-15(7-9-16)26-22(31)12-11-21-27-18-4-2-1-3-17(18)23(32)29-21/h1-5,10,13,15-16H,6-9,11-12H2,(H,26,31)(H,28,33)(H,27,29,32)/t15-,16-
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AMGEN INC.

US Patent


Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase-2


(Homo sapiens (Human))
BDBM259588
PNG
(US9505749, 100)
Show SMILES Fc1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)CCSc2nc3ccccc3c(=O)[nH]2)cc1 |r,wU:9.12,wD:6.5,(6.67,-5.78,;6.67,-4.23,;5.33,-3.47,;5.33,-1.93,;6.67,-1.15,;6.67,.38,;5.33,1.15,;5.33,2.69,;4,3.47,;2.67,2.69,;2.67,1.15,;4,.38,;1.33,3.47,;1.33,5,;2.67,5.78,;,5.78,;-1.33,5,;-2.67,5.78,;-4,5,;-4,3.47,;-5.33,2.69,;-5.33,1.15,;-6.67,.38,;-8,1.15,;-8,2.69,;-6.67,3.47,;-6.67,5,;-8,5.78,;-5.33,5.78,;8,-1.93,;8,-3.47,)|
Show InChI InChI=1/C23H24FN3O3S/c24-15-5-9-17(10-6-15)30-18-11-7-16(8-12-18)25-21(28)13-14-31-23-26-20-4-2-1-3-19(20)22(29)27-23/h1-6,9-10,16,18H,7-8,11-14H2,(H,25,28)(H,26,27,29)/t16-,18-
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AMGEN INC.

US Patent


Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase-2


(Homo sapiens (Human))
BDBM259528
PNG
(US9505749, 39)
Show SMILES O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1C[C@H](C1)c1nnc(o1)-c1ccccc1 |r,wU:17.18,19.23,(-1.01,-.23,;-1.41,-1.72,;-2.9,-2.11,;-3.98,-1.03,;-5.47,-1.42,;-6.56,-.34,;-8.05,-.73,;-9.14,.36,;-10.63,-.04,;-11.71,1.05,;-11.32,2.53,;-9.83,2.93,;-8.74,1.84,;-7.25,2.24,;-6.85,3.73,;-6.16,1.15,;-.32,-2.8,;1.17,-2.41,;1.94,-1.07,;3.27,-1.84,;2.5,-3.18,;4.76,-1.44,;5.24,.02,;6.78,.02,;7.25,-1.44,;6.01,-2.35,;8.74,-1.84,;9.83,-.75,;11.32,-1.15,;11.71,-2.64,;10.63,-3.73,;9.14,-3.33,)|
Show InChI InChI=1/C23H21N5O3S/c29-19(10-11-32-23-25-18-9-5-4-8-17(18)20(30)26-23)24-16-12-15(13-16)22-28-27-21(31-22)14-6-2-1-3-7-14/h1-9,15-16H,10-13H2,(H,24,29)(H,25,26,30)/t15-,16+
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AMGEN INC.

US Patent


Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase-2


(Homo sapiens (Human))
BDBM259544
PNG
(US9505749, 55)
Show SMILES O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCN(CC1)c1n[nH]c2ccccc12
Show InChI InChI=1S/C23H24N6O2/c30-21(11-5-10-20-24-18-8-3-2-7-17(18)23(31)25-20)28-12-14-29(15-13-28)22-16-6-1-4-9-19(16)26-27-22/h1-4,6-9H,5,10-15H2,(H,26,27)(H,24,25,31)
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AMGEN INC.

US Patent


Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase-2


(Homo sapiens (Human))
BDBM259518
PNG
(US9505749, 29)
Show SMILES Clc1ccc(cc1)-c1nnc(o1)[C@H]1CC[C@@H](CC1)NC(=O)CCCc1nc2ccccc2c(=O)[nH]1 |r,wU:15.20,wD:12.13,(.22,-8.75,;1.31,-7.66,;.91,-6.18,;2,-5.09,;3.48,-5.49,;3.88,-6.97,;2.79,-8.06,;4.57,-4.4,;6.11,-4.4,;6.59,-2.93,;5.34,-2.03,;4.1,-2.93,;5.34,-.49,;6.68,.28,;6.68,1.82,;5.34,2.59,;4.01,1.82,;4.01,.28,;5.33,4.13,;3.99,4.9,;3.99,6.44,;2.66,4.13,;1.33,4.9,;-.01,4.13,;-1.34,4.9,;-2.68,4.13,;-4.01,4.9,;-5.34,4.13,;-6.68,4.9,;-6.68,6.44,;-5.34,7.21,;-4.01,6.44,;-2.68,7.21,;-2.68,8.75,;-1.34,6.44,)|
Show InChI InChI=1/C26H26ClN5O3/c27-18-12-8-16(9-13-18)25-31-32-26(35-25)17-10-14-19(15-11-17)28-23(33)7-3-6-22-29-21-5-2-1-4-20(21)24(34)30-22/h1-2,4-5,8-9,12-13,17,19H,3,6-7,10-11,14-15H2,(H,28,33)(H,29,30,34)/t17-,19-
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AMGEN INC.

US Patent


Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase-2


(Homo sapiens (Human))
BDBM259601
PNG
(US9505749, 114)
Show SMILES Clc1cc(O[C@H]2CC[C@@H](CC2)NC(=O)CCSc2nc3ccccc3c(=O)[nH]2)ccc1C#N |r,wU:8.11,wD:5.4,(4,-3.47,;5.33,-2.69,;5.33,-1.15,;6.67,-.38,;6.67,1.15,;5.33,1.93,;5.33,3.47,;4,4.23,;2.67,3.47,;2.67,1.93,;4,1.15,;1.33,4.23,;1.33,5.78,;2.67,6.54,;,6.54,;-1.33,5.78,;-2.67,6.54,;-4,5.78,;-4,4.23,;-5.33,3.47,;-5.33,1.93,;-6.67,1.15,;-8,1.93,;-8,3.47,;-6.67,4.23,;-6.67,5.78,;-8,6.54,;-5.33,6.54,;8,-1.15,;8,-2.69,;6.67,-3.47,;6.67,-5,;6.67,-6.54,)|
Show InChI InChI=1/C24H23ClN4O3S/c25-20-13-18(8-5-15(20)14-26)32-17-9-6-16(7-10-17)27-22(30)11-12-33-24-28-21-4-2-1-3-19(21)23(31)29-24/h1-5,8,13,16-17H,6-7,9-12H2,(H,27,30)(H,28,29,31)/t16-,17-
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AMGEN INC.

US Patent


Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase-2


(Homo sapiens (Human))
BDBM259567
PNG
(US9505749, 78)
Show SMILES O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)Oc1ccc(cc1)C#N |r,wU:17.18,wD:20.25,(-1.33,.39,;-1.33,-1.15,;-2.67,-1.92,;-4,-1.15,;-5.33,-1.92,;-6.67,-1.15,;-8,-1.92,;-9.34,-1.15,;-10.67,-1.92,;-12,-1.15,;-12,.39,;-10.67,1.16,;-9.34,.39,;-8,1.16,;-8,2.7,;-6.67,.39,;,-1.92,;1.33,-1.15,;1.33,.39,;2.67,1.16,;4,.39,;4,-1.15,;2.67,-1.93,;5.33,1.15,;6.67,.38,;6.67,-1.16,;8,-1.93,;9.34,-1.16,;9.34,.38,;8,1.15,;10.67,-1.93,;12,-2.7,)|
Show InChI InChI=1/C25H26N4O3/c26-16-17-8-12-19(13-9-17)32-20-14-10-18(11-15-20)27-24(30)7-3-6-23-28-22-5-2-1-4-21(22)25(31)29-23/h1-2,4-5,8-9,12-13,18,20H,3,6-7,10-11,14-15H2,(H,27,30)(H,28,29,31)/t18-,20-
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AMGEN INC.

US Patent


Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase-2


(Homo sapiens (Human))
BDBM259590
PNG
(US9505749, 102)
Show SMILES Clc1ccc2[nH]c(=O)n([C@H]3CC[C@@H](CC3)NC(=O)CSc3nc4ccccc4c(=O)[nH]3)c2c1 |r,wU:12.15,wD:9.8,(7.74,-5.31,;8.06,-3.81,;9.52,-3.33,;9.84,-1.82,;8.7,-.79,;8.7,.75,;7.23,1.22,;6.46,2.56,;6.33,-.02,;4.79,-.02,;4.02,1.31,;2.48,1.31,;1.71,-.02,;2.48,-1.36,;4.02,-1.36,;.17,-.02,;-.6,1.31,;.17,2.64,;-2.14,1.31,;-2.91,2.64,;-4.45,2.64,;-5.22,1.31,;-6.76,1.31,;-7.53,-.02,;-9.07,-.02,;-9.84,1.31,;-9.07,2.64,;-7.53,2.64,;-6.76,3.98,;-7.53,5.31,;-5.22,3.98,;7.23,-1.27,;6.91,-2.77,)|
Show InChI InChI=1/C23H22ClN5O3S/c24-13-5-10-18-19(11-13)29(23(32)27-18)15-8-6-14(7-9-15)25-20(30)12-33-22-26-17-4-2-1-3-16(17)21(31)28-22/h1-5,10-11,14-15H,6-9,12H2,(H,25,30)(H,27,32)(H,26,28,31)/t14-,15-
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AMGEN INC.

US Patent


Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase-2


(Homo sapiens (Human))
BDBM259499
PNG
(US9505749, 10)
Show SMILES O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)c1nnc(o1)-c1ccccc1 |r,wU:17.18,wD:20.25,(3.99,6.1,;3.99,4.56,;2.66,3.79,;1.33,4.56,;-.01,3.79,;-1.34,4.56,;-2.68,3.79,;-4.01,4.56,;-5.34,3.79,;-6.68,4.56,;-6.68,6.1,;-5.34,6.87,;-4.01,6.1,;-2.68,6.87,;-2.68,8.41,;-1.34,6.1,;5.33,3.79,;5.34,2.25,;6.68,1.48,;6.68,-.06,;5.34,-.83,;4.01,-.06,;4.01,1.48,;5.34,-2.37,;6.59,-3.28,;6.11,-4.74,;4.57,-4.74,;4.1,-3.28,;3.48,-5.83,;3.88,-7.32,;2.79,-8.41,;1.31,-8.01,;.91,-6.52,;2,-5.43,)|
Show InChI InChI=1/C26H27N5O3/c32-23(12-6-11-22-28-21-10-5-4-9-20(21)24(33)29-22)27-19-15-13-18(14-16-19)26-31-30-25(34-26)17-7-2-1-3-8-17/h1-5,7-10,18-19H,6,11-16H2,(H,27,32)(H,28,29,33)/t18-,19-
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AMGEN INC.

US Patent


Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase-2


(Homo sapiens (Human))
BDBM259497
PNG
(US9505749, 8)
Show SMILES COc1ccc2n(C3CCN(CC3)C(=O)CCCc3nc4ccccc4c(=O)[nH]3)c(=O)[nH]c2c1
Show InChI InChI=1S/C25H27N5O4/c1-34-17-9-10-21-20(15-17)27-25(33)30(21)16-11-13-29(14-12-16)23(31)8-4-7-22-26-19-6-3-2-5-18(19)24(32)28-22/h2-3,5-6,9-10,15-16H,4,7-8,11-14H2,1H3,(H,27,33)(H,26,28,32)
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AMGEN INC.

US Patent


Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase-2


(Homo sapiens (Human))
BDBM259516
PNG
(US9505749, 27)
Show SMILES Clc1ccc2n(C3CCN(CC3)C(=O)CCCc3nc4ccccc4c(=O)[nH]3)c(=O)[nH]c2c1
Show InChI InChI=1S/C24H24ClN5O3/c25-15-8-9-20-19(14-15)27-24(33)30(20)16-10-12-29(13-11-16)22(31)7-3-6-21-26-18-5-2-1-4-17(18)23(32)28-21/h1-2,4-5,8-9,14,16H,3,6-7,10-13H2,(H,27,33)(H,26,28,32)
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n/an/a 0.478n/an/an/an/an/an/a



AMGEN INC.

US Patent


Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50232346
PNG
(CHEMBL4101890)
Show SMILES C[C@H]1CN(C[C@@H](C)N1)c1cc(C)c(cn1)-c1ccc(cc1)-c1nc2n(C)ccc2c(=O)[nH]1 |r|
PDB

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n/an/a 0.479n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
Tankyrase-2


(Homo sapiens (Human))
BDBM259540
PNG
(US9505749, 51)
Show SMILES Fc1ccc2n(C3CCN(CC3)C(=O)CCCc3nc4ccccc4c(=O)[nH]3)c(=O)[nH]c2c1
Show InChI InChI=1S/C24H24FN5O3/c25-15-8-9-20-19(14-15)27-24(33)30(20)16-10-12-29(13-11-16)22(31)7-3-6-21-26-18-5-2-1-4-17(18)23(32)28-21/h1-2,4-5,8-9,14,16H,3,6-7,10-13H2,(H,27,33)(H,26,28,32)
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AMGEN INC.

US Patent


Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase-2


(Homo sapiens (Human))
BDBM259553
PNG
(US9505749, 64)
Show SMILES Clc1cc(O[C@H]2CC[C@@H](CC2)NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)ccc1C#N |r,wU:5.4,wD:8.11,(5.33,-7.7,;5.33,-6.16,;4,-5.39,;4,-3.85,;2.67,-3.08,;2.67,-1.54,;1.33,-.77,;1.33,.77,;2.67,1.54,;4,.77,;4,-.77,;2.67,3.08,;1.33,3.85,;1.33,5.39,;,3.08,;-1.33,3.85,;-2.67,3.08,;-4,3.85,;-5.33,3.08,;-6.67,3.85,;-8,3.08,;-9.34,3.85,;-9.34,5.39,;-8,6.16,;-6.67,5.39,;-5.33,6.16,;-5.33,7.7,;-4,5.39,;5.33,-3.08,;6.67,-3.85,;6.67,-5.39,;8,-6.16,;9.34,-6.93,)|
Show InChI InChI=1/C25H25ClN4O3/c26-21-14-19(11-8-16(21)15-27)33-18-12-9-17(10-13-18)28-24(31)7-3-6-23-29-22-5-2-1-4-20(22)25(32)30-23/h1-2,4-5,8,11,14,17-18H,3,6-7,9-10,12-13H2,(H,28,31)(H,29,30,32)/t17-,18-
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AMGEN INC.

US Patent


Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase-2


(Homo sapiens (Human))
BDBM259597
PNG
(US9505749, 110)
Show SMILES O=C(CCCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)c1nnc(o1)-c1ccccc1 |r,wU:18.19,wD:21.26,(-2.08,.92,;-2.08,-.62,;-3.42,-1.39,;-4.75,-.62,;-4.75,.92,;-6.08,1.69,;-7.42,.92,;-7.42,-.62,;-8.75,-1.39,;-8.75,-2.93,;-10.08,-3.7,;-11.42,-2.93,;-11.42,-1.39,;-10.08,-.62,;-10.08,.92,;-11.42,1.69,;-8.75,1.69,;-.75,-1.39,;.58,-.62,;.58,.92,;1.92,1.69,;3.25,.92,;3.25,-.62,;1.92,-1.39,;4.59,1.69,;4.59,3.23,;6.05,3.7,;6.96,2.46,;6.05,1.21,;8.44,2.06,;8.84,.57,;10.33,.17,;11.42,1.26,;11.02,2.75,;9.53,3.15,)|
Show InChI InChI=1/C26H27N5O3S/c32-22(11-6-16-35-26-28-21-10-5-4-9-20(21)23(33)29-26)27-19-14-12-18(13-15-19)25-31-30-24(34-25)17-7-2-1-3-8-17/h1-5,7-10,18-19H,6,11-16H2,(H,27,32)(H,28,29,33)/t18-,19-
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AMGEN INC.

US Patent


Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase-2


(Homo sapiens (Human))
BDBM259542
PNG
(US9505749, 53)
Show SMILES Fc1ccc2n(C3CCN(CC3)C(=O)CCCc3nc4ccccc4c(=O)[nH]3)c(=O)oc2c1
Show InChI InChI=1S/C24H23FN4O4/c25-15-8-9-19-20(14-15)33-24(32)29(19)16-10-12-28(13-11-16)22(30)7-3-6-21-26-18-5-2-1-4-17(18)23(31)27-21/h1-2,4-5,8-9,14,16H,3,6-7,10-13H2,(H,26,27,31)
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AMGEN INC.

US Patent


Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase-2


(Homo sapiens (Human))
BDBM259537
PNG
(US9505749, 48)
Show SMILES O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCC(CC1)c1n[nH]c2ccccc12
Show InChI InChI=1S/C24H25N5O2/c30-22(11-5-10-21-25-19-8-3-2-7-18(19)24(31)26-21)29-14-12-16(13-15-29)23-17-6-1-4-9-20(17)27-28-23/h1-4,6-9,16H,5,10-15H2,(H,27,28)(H,25,26,31)
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AMGEN INC.

US Patent


Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50232346
PNG
(CHEMBL4101890)
Show SMILES C[C@H]1CN(C[C@@H](C)N1)c1cc(C)c(cn1)-c1ccc(cc1)-c1nc2n(C)ccc2c(=O)[nH]1 |r|
PDB

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Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
Tankyrase-2


(Homo sapiens (Human))
BDBM259566
PNG
(US9505749, 77)
Show SMILES Fc1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)cc1 |r,wU:9.12,wD:6.5,(10.67,-3.47,;9.34,-2.69,;8,-3.47,;6.67,-2.69,;6.67,-1.15,;5.33,-.38,;4,-1.15,;2.67,-.38,;1.33,-1.15,;1.33,-2.69,;2.67,-3.46,;4,-2.69,;,-3.47,;-1.33,-2.69,;-1.33,-1.15,;-2.67,-3.47,;-4,-2.69,;-4,-1.15,;-5.33,-.38,;-6.67,-1.15,;-8,-.38,;-9.34,-1.15,;-10.67,-.38,;-10.67,1.15,;-9.34,1.93,;-8,1.15,;-6.67,1.93,;-6.67,3.47,;-5.33,1.15,;8,-.38,;9.34,-1.15,)|
Show InChI InChI=1/C24H26FN3O3/c25-16-8-12-18(13-9-16)31-19-14-10-17(11-15-19)26-23(29)7-3-6-22-27-21-5-2-1-4-20(21)24(30)28-22/h1-2,4-5,8-9,12-13,17,19H,3,6-7,10-11,14-15H2,(H,26,29)(H,27,28,30)/t17-,19-
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AMGEN INC.

US Patent


Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase-2


(Homo sapiens (Human))
BDBM259568
PNG
(US9505749, 79)
Show SMILES Clc1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)cc1 |r,wU:9.12,wD:6.5,(11.34,-2.31,;10,-1.54,;8.67,-2.31,;7.34,-1.54,;7.34,,;6,.77,;4.67,,;3.33,.77,;2,,;2,-1.54,;3.33,-2.31,;4.67,-1.54,;.67,-2.31,;-.67,-1.54,;-.67,,;-2,-2.31,;-3.33,-1.54,;-4.67,-2.31,;-6,-1.54,;-7.34,-2.31,;-8.67,-1.54,;-10,-2.31,;-11.34,-1.54,;-11.34,,;-10,.77,;-8.67,,;-7.34,.77,;-7.34,2.31,;-6,,;8.67,.77,;10,,)|
Show InChI InChI=1/C24H26ClN3O3/c25-16-8-12-18(13-9-16)31-19-14-10-17(11-15-19)26-23(29)7-3-6-22-27-21-5-2-1-4-20(21)24(30)28-22/h1-2,4-5,8-9,12-13,17,19H,3,6-7,10-11,14-15H2,(H,26,29)(H,27,28,30)/t17-,19-
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AMGEN INC.

US Patent


Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase-2


(Homo sapiens (Human))
BDBM259569
PNG
(US9505749, 80)
Show SMILES O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)n1c2ccccc2oc1=O |r,wU:19.24,wD:16.17,(2.71,5.99,;2.71,4.45,;1.38,3.68,;.04,4.45,;-1.29,3.68,;-2.62,4.45,;-3.96,3.68,;-5.29,4.45,;-6.62,3.68,;-6.62,2.14,;-5.29,1.37,;-3.96,2.14,;-2.62,1.37,;-2.62,-.17,;-1.29,2.14,;4.04,3.68,;4.04,2.14,;2.71,1.37,;2.71,-.17,;4.04,-.94,;5.38,-.17,;5.38,1.37,;4.04,-2.48,;2.8,-3.38,;1.29,-3.06,;.26,-4.21,;.74,-5.67,;2.24,-5.99,;3.27,-4.85,;4.81,-4.85,;5.29,-3.38,;6.62,-2.61,)|
Show InChI InChI=1/C24H24N4O4/c29-22(14-13-21-26-18-6-2-1-5-17(18)23(30)27-21)25-15-9-11-16(12-10-15)28-19-7-3-4-8-20(19)32-24(28)31/h1-8,15-16H,9-14H2,(H,25,29)(H,26,27,30)/t15-,16-
PDB

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n/an/a 0.626n/an/an/an/an/an/a



AMGEN INC.

US Patent


Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase-2


(Homo sapiens (Human))
BDBM259552
PNG
(US9505749, 63)
Show SMILES Clc1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)cc1C#N |r,wU:6.5,wD:9.12,(8.67,-5.39,;7.34,-4.62,;7.34,-3.08,;6,-2.31,;4.67,-3.08,;3.33,-2.31,;3.33,-.77,;2,,;2,1.54,;3.33,2.31,;4.67,1.54,;4.67,,;3.33,3.85,;2,4.62,;2,6.16,;.67,3.85,;-.67,4.62,;-2,3.85,;-3.33,4.62,;-4.67,3.85,;-6,4.62,;-7.34,3.85,;-8.67,4.62,;-8.67,6.16,;-7.34,6.93,;-6,6.16,;-4.67,6.93,;-4.67,8.47,;-3.33,6.16,;4.67,-4.62,;6,-5.39,;6,-6.93,;6,-8.47,)|
Show InChI InChI=1/C25H25ClN4O3/c26-21-13-12-19(14-16(21)15-27)33-18-10-8-17(9-11-18)28-24(31)7-3-6-23-29-22-5-2-1-4-20(22)25(32)30-23/h1-2,4-5,12-14,17-18H,3,6-11H2,(H,28,31)(H,29,30,32)/t17-,18-
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n/an/a 0.653n/an/an/an/an/an/a



AMGEN INC.

US Patent


Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase-2


(Homo sapiens (Human))
BDBM259573
PNG
(US9505749, 84)
Show SMILES O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)n1c2ccccc2[nH]c1=O |r,wU:19.24,wD:16.17,(2.71,5.99,;2.71,4.45,;1.38,3.68,;.04,4.45,;-1.29,3.68,;-2.62,4.45,;-3.96,3.68,;-5.29,4.45,;-6.62,3.68,;-6.62,2.14,;-5.29,1.37,;-3.96,2.14,;-2.62,1.37,;-2.62,-.17,;-1.29,2.14,;4.04,3.68,;4.04,2.14,;2.71,1.37,;2.71,-.17,;4.04,-.94,;5.38,-.17,;5.38,1.37,;4.04,-2.48,;2.8,-3.38,;1.29,-3.06,;.26,-4.21,;.74,-5.67,;2.24,-5.99,;3.27,-4.85,;4.81,-4.85,;5.29,-3.38,;6.62,-2.61,)|
Show InChI InChI=1/C24H25N5O3/c30-22(14-13-21-26-18-6-2-1-5-17(18)23(31)28-21)25-15-9-11-16(12-10-15)29-20-8-4-3-7-19(20)27-24(29)32/h1-8,15-16H,9-14H2,(H,25,30)(H,27,32)(H,26,28,31)/t15-,16-
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n/an/a 0.671n/an/an/an/an/an/a



AMGEN INC.

US Patent


Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase-2


(Homo sapiens (Human))
BDBM259545
PNG
(US9505749, 56)
Show SMILES O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)Oc1ccccn1 |r,wU:17.18,wD:20.25,(;,-1.54,;-1.33,-2.31,;-2.67,-1.54,;-4,-2.31,;-5.33,-1.54,;-6.67,-2.31,;-8,-1.54,;-9.34,-2.31,;-10.67,-1.54,;-10.67,,;-9.34,.77,;-8,,;-6.67,.77,;-6.67,2.31,;-5.33,,;1.33,-2.31,;2.67,-1.54,;2.67,,;4,.77,;5.33,,;5.33,-1.54,;4,-2.31,;6.67,.77,;8,,;9.34,.77,;10.67,,;10.67,-1.54,;9.34,-2.31,;8,-1.54,)|
Show InChI InChI=1/C23H26N4O3/c28-21(9-5-8-20-26-19-7-2-1-6-18(19)23(29)27-20)25-16-11-13-17(14-12-16)30-22-10-3-4-15-24-22/h1-4,6-7,10,15-17H,5,8-9,11-14H2,(H,25,28)(H,26,27,29)/t16-,17-
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n/an/a 0.719n/an/an/an/an/an/a



AMGEN INC.

US Patent


Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase-2


(Homo sapiens (Human))
BDBM259579
PNG
(US9505749, 90)
Show SMILES Clc1ccc2n([C@H]3CC[C@@H](CC3)NC(=O)CCSc3nc4ccccc4c(=O)[nH]3)c(=O)[nH]c2c1 |r,wU:9.12,wD:6.5,(11.03,-1.34,;9.5,-1.18,;8.6,-2.43,;7.06,-2.27,;6.44,-.86,;4.97,-.38,;3.64,-1.15,;2.31,-.38,;.97,-1.15,;.97,-2.69,;2.31,-3.47,;3.64,-2.69,;-.36,-3.47,;-1.7,-2.69,;-1.7,-1.15,;-3.03,-3.47,;-4.36,-2.69,;-4.36,-1.15,;-5.7,-.38,;-7.03,-1.15,;-8.36,-.38,;-9.7,-1.15,;-11.03,-.38,;-11.03,1.15,;-9.7,1.93,;-8.36,1.15,;-7.03,1.93,;-7.03,3.47,;-5.7,1.15,;4.97,1.15,;3.64,1.93,;6.44,1.63,;7.34,.38,;8.87,.22,)|
Show InChI InChI=1/C24H24ClN5O3S/c25-14-5-10-20-19(13-14)28-24(33)30(20)16-8-6-15(7-9-16)26-21(31)11-12-34-23-27-18-4-2-1-3-17(18)22(32)29-23/h1-5,10,13,15-16H,6-9,11-12H2,(H,26,31)(H,28,33)(H,27,29,32)/t15-,16-
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n/an/a 0.796n/an/an/an/an/an/a



AMGEN INC.

US Patent


Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase-2


(Homo sapiens (Human))
BDBM259559
PNG
(US9505749, 70)
Show SMILES O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@@H](CC1)Oc1ccncc1 |r,wU:17.18,wD:20.25,(-0,,;-0,-1.54,;-1.34,-2.31,;-2.67,-1.54,;-4,-2.31,;-5.34,-1.54,;-6.67,-2.31,;-8.01,-1.54,;-9.34,-2.31,;-10.67,-1.54,;-10.67,,;-9.34,.77,;-8.01,,;-6.67,.77,;-6.67,2.31,;-5.34,,;1.33,-2.31,;2.66,-1.54,;2.66,,;4.01,.76,;5.33,,;5.33,-1.54,;4.01,-2.3,;6.66,.77,;8,.01,;8.01,-1.53,;9.34,-2.3,;10.67,-1.53,;10.67,.01,;9.34,.77,)|
Show InChI InChI=1/C23H26N4O3/c28-22(7-3-6-21-26-20-5-2-1-4-19(20)23(29)27-21)25-16-8-10-17(11-9-16)30-18-12-14-24-15-13-18/h1-2,4-5,12-17H,3,6-11H2,(H,25,28)(H,26,27,29)/t16-,17-
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n/an/a 0.826n/an/an/an/an/an/a



AMGEN INC.

US Patent


Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Tankyrase-2


(Homo sapiens (Human))
BDBM259523
PNG
(US9505749, 34)
Show SMILES COc1ccc2[nH]c(=O)n(C3CCN(CC3)C(=O)CCCc3nc4ccccc4c(=O)[nH]3)c2c1
Show InChI InChI=1S/C25H27N5O4/c1-34-17-9-10-20-21(15-17)30(25(33)27-20)16-11-13-29(14-12-16)23(31)8-4-7-22-26-19-6-3-2-5-18(19)24(32)28-22/h2-3,5-6,9-10,15-16H,4,7-8,11-14H2,1H3,(H,27,33)(H,26,28,32)
PDB

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n/an/a 0.981n/an/an/an/an/an/a



AMGEN INC.

US Patent


Assay Description
The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% T...


US Patent US9505749 (2016)


BindingDB Entry DOI: 10.7270/Q2FN154F
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM191194
PNG
(US9181266, 63)
Show SMILES COc1ccc2C(=O)C3(Cc2c1)CCN(CC(=O)N(CC1CC1)Cc1nc2CCOCc2c(=O)[nH]1)CC3
Show InChI InChI=1S/C28H34N4O5/c1-36-20-4-5-21-19(12-20)13-28(26(21)34)7-9-31(10-8-28)16-25(33)32(14-18-2-3-18)15-24-29-23-6-11-37-17-22(23)27(35)30-24/h4-5,12,18H,2-3,6-11,13-17H2,1H3,(H,29,30,35)
PDB

UniProtKB/SwissProt

antibodypedia
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n/an/a 1n/an/an/an/an/a25



NOVARTIS AG

US Patent


Assay Description
The autoparsylation activity of the TNKS 1/2 or PARP1/2 enzymes was measured by the liquid chromatography-mass spectrometry (LC/MS) detection of nico...


US Patent US9181266 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XTF
More data for this
Ligand-Target Pair
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