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Compile Data Set for Download or QSAR

Found 350 hits with Last Name = 'johnson' and Initial = 'nw'   
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
PRC2 complex


(Homo sapiens (Human))
BDBM347682
PNG
(N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)met...)
Show SMILES CCN(C1CC[C@@H](CC1)N(C)C)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C |r,wU:6.9,(4.8,8.93,;4.03,7.6,;2.49,7.6,;1.72,6.27,;.18,6.27,;-.59,4.93,;.18,3.6,;1.72,3.6,;2.49,4.93,;-.59,2.27,;.18,.93,;-2.13,2.27,;1.72,8.93,;.18,8.93,;-.3,10.4,;.95,11.3,;.95,12.84,;2.28,13.61,;-.39,13.61,;-.39,15.15,;-1.72,15.92,;-1.72,17.46,;-.39,18.23,;-3.05,18.23,;-4.39,17.46,;-5.72,18.23,;-4.39,15.92,;-3.05,15.15,;-3.05,13.61,;2.19,10.4,;3.53,11.17,)|
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n/an/a<10n/an/an/an/an/an/a



GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO. 2) LIMITED

US Patent




US Patent US9790212 (2017)

More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259371
PNG
(US9505745, 48 | US9790212, Example 48)
Show SMILES CCC(c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)=C1CCNCC1 |(1.29,-4.65,;.52,-3.32,;-1.02,-3.32,;-1.79,-1.98,;-3.33,-1.98,;-3.81,-.52,;-2.56,.39,;-2.56,1.93,;-3.9,2.7,;-1.23,2.7,;-1.23,4.24,;.1,5.01,;.1,6.55,;-1.23,7.32,;1.44,7.32,;2.77,6.55,;4.1,7.32,;2.77,5.01,;1.44,4.24,;1.44,2.7,;-1.32,-.52,;.02,.25,;-1.79,-4.65,;-3.33,-4.65,;-4.1,-5.98,;-3.33,-7.32,;-1.79,-7.32,;-1.02,-5.98,)|
Show InChI InChI=1S/C22H29N3O2S/c1-5-17(16-6-8-23-9-7-16)20-15(4)19(12-28-20)21(26)24-11-18-13(2)10-14(3)25-22(18)27/h10,12,23H,5-9,11H2,1-4H3,(H,24,26)(H,25,27)
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n/an/a<10n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property (No. 2) Limited

US Patent


Assay Description
Protocol 2: Compounds contained herein were evaluated for their ability to inhibit the methyltransferase activity of EZH2 within the PRC2 complex. Hu...


US Patent US9505745 (2016)


BindingDB Entry DOI: 10.7270/Q23B5Z3T
More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259335
PNG
(US9505745, 12 | US9790212, Example 12)
Show SMILES CCN(C1CCNCC1)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
Show InChI InChI=1S/C21H30N4O2S/c1-5-25(16-6-8-22-9-7-16)21-15(4)18(12-28-21)19(26)23-11-17-13(2)10-14(3)24-20(17)27/h10,12,16,22H,5-9,11H2,1-4H3,(H,23,26)(H,24,27)
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n/an/a<10n/an/an/an/an/an/a



GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO. 2) LIMITED

US Patent




US Patent US9790212 (2017)

More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259339
PNG
(US9505745, 16 | US9790212, Example 16)
Show SMILES CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1csc(N(CC)[C@H]2CC[C@@H](CC2)N(C)C)c1C |r,wU:25.29,wD:22.22,(10.2,-4.23,;9.43,-2.9,;7.89,-2.9,;7.12,-1.57,;8.21,-.48,;7.81,1.01,;8.9,2.1,;6.32,1.41,;5.23,.32,;3.75,.72,;5.63,-1.17,;4.54,-2.26,;4.94,-3.74,;3.85,-4.83,;2.37,-4.43,;4.25,-6.32,;3.35,-7.57,;4.25,-8.81,;5.72,-8.34,;7.05,-9.11,;8.38,-8.34,;9.72,-9.11,;7.05,-10.65,;5.72,-11.42,;5.72,-12.96,;7.05,-13.73,;8.38,-12.96,;8.38,-11.42,;7.05,-15.27,;8.38,-16.04,;5.72,-16.04,;5.72,-6.8,;7.05,-6.03,)|
Show InChI InChI=1/C26H40N4O2S/c1-7-9-19-14-17(3)28-25(32)22(19)15-27-24(31)23-16-33-26(18(23)4)30(8-2)21-12-10-20(11-13-21)29(5)6/h14,16,20-21H,7-13,15H2,1-6H3,(H,27,31)(H,28,32)/t20-,21-
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n/an/a<10n/an/an/an/an/an/a



GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO. 2) LIMITED

US Patent




US Patent US9790212 (2017)

More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259341
PNG
(US9505745, 18 | US9790212, Example 18)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)C)c1scc(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C |r,wU:6.9,wD:3.2,(7.97,-10.65,;6.88,-9.56,;5.4,-9.96,;5,-11.45,;3.51,-11.84,;3.11,-13.33,;4.2,-14.42,;5.69,-14.02,;6.09,-12.53,;3.8,-15.91,;4.89,-17,;2.31,-16.31,;4.31,-8.87,;2.77,-8.87,;2.29,-7.4,;3.54,-6.5,;3.54,-4.96,;2.2,-4.19,;4.87,-4.19,;4.87,-2.65,;6.2,-1.88,;7.54,-2.65,;7.54,-4.19,;8.87,-4.96,;8.87,-1.88,;8.87,-.34,;10.21,.43,;7.54,.43,;6.2,-.34,;4.87,.43,;4.78,-7.4,;6.27,-7.01,)|
Show InChI InChI=1/C24H36N4O3S/c1-7-28(18-10-8-17(9-11-18)27(4)5)24-16(3)20(14-32-24)22(29)25-13-19-21(31-6)12-15(2)26-23(19)30/h12,14,17-18H,7-11,13H2,1-6H3,(H,25,29)(H,26,30)/t17-,18-
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n/an/a<10n/an/an/an/an/an/a



GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO. 2) LIMITED

US Patent




US Patent US9790212 (2017)

More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259342
PNG
(US9505745, 19 | US9790212, Example 19)
Show SMILES CCN(C1CCOCC1)c1sc(Br)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
Show InChI InChI=1S/C21H28BrN3O3S/c1-5-25(15-6-8-28-9-7-15)21-14(4)17(18(22)29-21)20(27)23-11-16-12(2)10-13(3)24-19(16)26/h10,15H,5-9,11H2,1-4H3,(H,23,27)(H,24,26)
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n/an/a<10n/an/an/an/an/an/a



GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO. 2) LIMITED

US Patent




US Patent US9790212 (2017)

More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259355
PNG
(US9505745, 32 | US9790212, Example 32)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)C)c1scc(C(=O)NCc2c(C)cc(C)n(C)c2=O)c1C |r,wU:3.2,wD:6.9,(5.55,-2.37,;4.46,-1.28,;2.98,-1.67,;2.58,-3.16,;3.67,-4.25,;3.27,-5.74,;1.78,-6.14,;.69,-5.05,;1.09,-3.56,;1.38,-7.62,;2.47,-8.71,;-.11,-8.02,;1.89,-.59,;.35,-.59,;-.13,.88,;1.12,1.78,;1.12,3.32,;2.45,4.09,;-.22,4.09,;-.22,5.63,;-1.55,6.4,;-1.55,7.94,;-.22,8.71,;-2.88,8.71,;-4.22,7.94,;-5.55,8.71,;-4.22,6.4,;-5.55,5.63,;-2.88,5.63,;-2.88,4.09,;2.36,.88,;3.7,1.65,)|
Show InChI InChI=1/C25H38N4O2S/c1-8-29(20-11-9-19(10-12-20)27(5)6)25-18(4)22(15-32-25)23(30)26-14-21-16(2)13-17(3)28(7)24(21)31/h13,15,19-20H,8-12,14H2,1-7H3,(H,26,30)/t19-,20-
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n/an/a<10n/an/an/an/an/an/a



GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO. 2) LIMITED

US Patent




US Patent US9790212 (2017)

More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259356
PNG
(US9505745, 33 | US9790212, Example 33)
Show SMILES C\C=C(/C1CCNCC1)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
Show InChI InChI=1S/C22H29N3O2S/c1-5-17(16-6-8-23-9-7-16)20-15(4)19(12-28-20)21(26)24-11-18-13(2)10-14(3)25-22(18)27/h5,10,12,16,23H,6-9,11H2,1-4H3,(H,24,26)(H,25,27)/b17-5+
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n/an/a<10n/an/an/an/an/an/a



GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO. 2) LIMITED

US Patent




US Patent US9790212 (2017)

More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259359
PNG
(US9505745, 36 | US9790212, Example 36)
Show SMILES C\C=C(/[C@H]1CC[C@@H](CC1)N(C)C)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C |r,wU:6.9,wD:3.2,(7.71,-2.37,;6.62,-1.28,;5.14,-1.67,;4.74,-3.16,;3.25,-3.56,;2.85,-5.05,;3.94,-6.14,;5.43,-5.74,;5.83,-4.25,;3.54,-7.62,;4.63,-8.71,;2.05,-8.02,;4.05,-.59,;2.51,-.59,;2.03,.88,;3.28,1.78,;3.28,3.32,;1.94,4.09,;4.61,4.09,;4.61,5.63,;5.94,6.4,;5.94,7.94,;4.61,8.71,;7.28,8.71,;8.61,7.94,;9.94,8.71,;8.61,6.4,;7.28,5.63,;7.28,4.09,;4.52,.88,;5.86,1.65,)|
Show InChI InChI=1/C25H35N3O2S/c1-7-20(18-8-10-19(11-9-18)28(5)6)23-17(4)22(14-31-23)24(29)26-13-21-15(2)12-16(3)27-25(21)30/h7,12,14,18-19H,8-11,13H2,1-6H3,(H,26,29)(H,27,30)/b20-7+/t18-,19-
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n/an/a<10n/an/an/an/an/an/a



GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO. 2) LIMITED

US Patent




US Patent US9790212 (2017)

More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259367
PNG
(US9505745, 44 | US9505745, 45 | US9790212, Example...)
Show SMILES CCC([C@H]1CC[C@@H](CC1)N(C)C)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C |r,wU:6.9,wD:3.2,(2.06,-3.32,;1.29,-1.98,;-.25,-1.98,;-1.02,-3.32,;-2.56,-3.32,;-3.33,-4.65,;-2.56,-5.98,;-1.02,-5.98,;-.25,-4.65,;-3.33,-7.32,;-2.56,-8.65,;-4.87,-7.32,;-1.02,-.65,;-2.56,-.65,;-3.04,.82,;-1.79,1.72,;-1.79,3.26,;-3.13,4.03,;-.46,4.03,;-.46,5.57,;.87,6.34,;.87,7.88,;-.46,8.65,;2.21,8.65,;3.54,7.88,;4.87,8.65,;3.54,6.34,;2.21,5.57,;2.21,4.03,;-.55,.82,;.79,1.59,)|
Show InChI InChI=1/C25H37N3O2S/c1-7-20(18-8-10-19(11-9-18)28(5)6)23-17(4)22(14-31-23)24(29)26-13-21-15(2)12-16(3)27-25(21)30/h12,14,18-20H,7-11,13H2,1-6H3,(H,26,29)(H,27,30)/t18-,19-,20?
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n/an/a<10n/an/an/an/an/an/a



GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO. 2) LIMITED

US Patent




US Patent US9790212 (2017)

More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259371
PNG
(US9505745, 48 | US9790212, Example 48)
Show SMILES CCC(c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)=C1CCNCC1 |(1.29,-4.65,;.52,-3.32,;-1.02,-3.32,;-1.79,-1.98,;-3.33,-1.98,;-3.81,-.52,;-2.56,.39,;-2.56,1.93,;-3.9,2.7,;-1.23,2.7,;-1.23,4.24,;.1,5.01,;.1,6.55,;-1.23,7.32,;1.44,7.32,;2.77,6.55,;4.1,7.32,;2.77,5.01,;1.44,4.24,;1.44,2.7,;-1.32,-.52,;.02,.25,;-1.79,-4.65,;-3.33,-4.65,;-4.1,-5.98,;-3.33,-7.32,;-1.79,-7.32,;-1.02,-5.98,)|
Show InChI InChI=1S/C22H29N3O2S/c1-5-17(16-6-8-23-9-7-16)20-15(4)19(12-28-20)21(26)24-11-18-13(2)10-14(3)25-22(18)27/h10,12,23H,5-9,11H2,1-4H3,(H,24,26)(H,25,27)
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n/an/a<10n/an/an/an/an/an/a



GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO. 2) LIMITED

US Patent




US Patent US9790212 (2017)

More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259330
PNG
(US9505745, 7)
Show SMILES CCN([C@@H]1CC[C@@H](CC1)N(C)C)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C |r,wU:3.2,6.9,(5.26,-.65,;4.49,-1.98,;2.95,-1.98,;2.18,-3.32,;.64,-3.32,;-.13,-4.65,;.64,-5.98,;2.18,-5.98,;2.95,-4.65,;-.13,-7.32,;-1.67,-7.32,;.64,-8.65,;2.18,-.65,;.64,-.65,;.16,.82,;1.41,1.72,;1.41,3.26,;2.74,4.03,;.08,4.03,;.08,5.57,;-1.26,6.34,;-1.26,7.88,;.08,8.65,;-2.59,8.65,;-3.93,7.88,;-5.26,8.65,;-3.93,6.34,;-2.59,5.57,;-2.59,4.03,;2.66,.82,;3.99,1.59,)|
Show InChI InChI=1/C24H36N4O2S/c1-7-28(19-10-8-18(9-11-19)27(5)6)24-17(4)21(14-31-24)22(29)25-13-20-15(2)12-16(3)26-23(20)30/h12,14,18-19H,7-11,13H2,1-6H3,(H,25,29)(H,26,30)/t18-,19+
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n/an/a<10n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property (No. 2) Limited

US Patent


Assay Description
Protocol 1: Compounds contained herein were evaluated for their ability to inhibit the methyltransferase activity of EZH2 within the PRC2 complex. Hu...


US Patent US9505745 (2016)


BindingDB Entry DOI: 10.7270/Q23B5Z3T
More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259331
PNG
(US9505745, 8)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)C)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C |r,wU:6.9,wD:3.2,(5.26,-.65,;4.49,-1.98,;2.95,-1.98,;2.18,-3.32,;.64,-3.32,;-.13,-4.65,;.64,-5.98,;2.18,-5.98,;2.95,-4.65,;-.13,-7.32,;-1.67,-7.32,;.64,-8.65,;2.18,-.65,;.64,-.65,;.16,.82,;1.41,1.72,;1.41,3.26,;2.74,4.03,;.08,4.03,;.08,5.57,;-1.26,6.34,;-1.26,7.88,;.08,8.65,;-2.59,8.65,;-3.93,7.88,;-5.26,8.65,;-3.93,6.34,;-2.59,5.57,;-2.59,4.03,;2.66,.82,;3.99,1.59,)|
Show InChI InChI=1/C24H36N4O2S/c1-7-28(19-10-8-18(9-11-19)27(5)6)24-17(4)21(14-31-24)22(29)25-13-20-15(2)12-16(3)26-23(20)30/h12,14,18-19H,7-11,13H2,1-6H3,(H,25,29)(H,26,30)/t18-,19-
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n/an/a<10n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property (No. 2) Limited

US Patent


Assay Description
Protocol 1: Compounds contained herein were evaluated for their ability to inhibit the methyltransferase activity of EZH2 within the PRC2 complex. Hu...


US Patent US9505745 (2016)


BindingDB Entry DOI: 10.7270/Q23B5Z3T
More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259335
PNG
(US9505745, 12 | US9790212, Example 12)
Show SMILES CCN(C1CCNCC1)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
Show InChI InChI=1S/C21H30N4O2S/c1-5-25(16-6-8-22-9-7-16)21-15(4)18(12-28-21)19(26)23-11-17-13(2)10-14(3)24-20(17)27/h10,12,16,22H,5-9,11H2,1-4H3,(H,23,26)(H,24,27)
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n/an/a<10n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property (No. 2) Limited

US Patent


Assay Description
Protocol 1: Compounds contained herein were evaluated for their ability to inhibit the methyltransferase activity of EZH2 within the PRC2 complex. Hu...


US Patent US9505745 (2016)


BindingDB Entry DOI: 10.7270/Q23B5Z3T
More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259339
PNG
(US9505745, 16 | US9790212, Example 16)
Show SMILES CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1csc(N(CC)[C@H]2CC[C@@H](CC2)N(C)C)c1C |r,wU:25.29,wD:22.22,(10.2,-4.23,;9.43,-2.9,;7.89,-2.9,;7.12,-1.57,;8.21,-.48,;7.81,1.01,;8.9,2.1,;6.32,1.41,;5.23,.32,;3.75,.72,;5.63,-1.17,;4.54,-2.26,;4.94,-3.74,;3.85,-4.83,;2.37,-4.43,;4.25,-6.32,;3.35,-7.57,;4.25,-8.81,;5.72,-8.34,;7.05,-9.11,;8.38,-8.34,;9.72,-9.11,;7.05,-10.65,;5.72,-11.42,;5.72,-12.96,;7.05,-13.73,;8.38,-12.96,;8.38,-11.42,;7.05,-15.27,;8.38,-16.04,;5.72,-16.04,;5.72,-6.8,;7.05,-6.03,)|
Show InChI InChI=1/C26H40N4O2S/c1-7-9-19-14-17(3)28-25(32)22(19)15-27-24(31)23-16-33-26(18(23)4)30(8-2)21-12-10-20(11-13-21)29(5)6/h14,16,20-21H,7-13,15H2,1-6H3,(H,27,31)(H,28,32)/t20-,21-
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n/an/a<10n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property (No. 2) Limited

US Patent


Assay Description
Protocol 1: Compounds contained herein were evaluated for their ability to inhibit the methyltransferase activity of EZH2 within the PRC2 complex. Hu...


US Patent US9505745 (2016)


BindingDB Entry DOI: 10.7270/Q23B5Z3T
More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259341
PNG
(US9505745, 18 | US9790212, Example 18)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)C)c1scc(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C |r,wU:6.9,wD:3.2,(7.97,-10.65,;6.88,-9.56,;5.4,-9.96,;5,-11.45,;3.51,-11.84,;3.11,-13.33,;4.2,-14.42,;5.69,-14.02,;6.09,-12.53,;3.8,-15.91,;4.89,-17,;2.31,-16.31,;4.31,-8.87,;2.77,-8.87,;2.29,-7.4,;3.54,-6.5,;3.54,-4.96,;2.2,-4.19,;4.87,-4.19,;4.87,-2.65,;6.2,-1.88,;7.54,-2.65,;7.54,-4.19,;8.87,-4.96,;8.87,-1.88,;8.87,-.34,;10.21,.43,;7.54,.43,;6.2,-.34,;4.87,.43,;4.78,-7.4,;6.27,-7.01,)|
Show InChI InChI=1/C24H36N4O3S/c1-7-28(18-10-8-17(9-11-18)27(4)5)24-16(3)20(14-32-24)22(29)25-13-19-21(31-6)12-15(2)26-23(19)30/h12,14,17-18H,7-11,13H2,1-6H3,(H,25,29)(H,26,30)/t17-,18-
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n/an/a<10n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property (No. 2) Limited

US Patent


Assay Description
Protocol 1: Compounds contained herein were evaluated for their ability to inhibit the methyltransferase activity of EZH2 within the PRC2 complex. Hu...


US Patent US9505745 (2016)


BindingDB Entry DOI: 10.7270/Q23B5Z3T
More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259342
PNG
(US9505745, 19 | US9790212, Example 19)
Show SMILES CCN(C1CCOCC1)c1sc(Br)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
Show InChI InChI=1S/C21H28BrN3O3S/c1-5-25(15-6-8-28-9-7-15)21-14(4)17(18(22)29-21)20(27)23-11-16-12(2)10-13(3)24-19(16)26/h10,15H,5-9,11H2,1-4H3,(H,23,27)(H,24,26)
PDB

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n/an/a<10n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property (No. 2) Limited

US Patent


Assay Description
Protocol 1: Compounds contained herein were evaluated for their ability to inhibit the methyltransferase activity of EZH2 within the PRC2 complex. Hu...


US Patent US9505745 (2016)


BindingDB Entry DOI: 10.7270/Q23B5Z3T
More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259355
PNG
(US9505745, 32 | US9790212, Example 32)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)C)c1scc(C(=O)NCc2c(C)cc(C)n(C)c2=O)c1C |r,wU:3.2,wD:6.9,(5.55,-2.37,;4.46,-1.28,;2.98,-1.67,;2.58,-3.16,;3.67,-4.25,;3.27,-5.74,;1.78,-6.14,;.69,-5.05,;1.09,-3.56,;1.38,-7.62,;2.47,-8.71,;-.11,-8.02,;1.89,-.59,;.35,-.59,;-.13,.88,;1.12,1.78,;1.12,3.32,;2.45,4.09,;-.22,4.09,;-.22,5.63,;-1.55,6.4,;-1.55,7.94,;-.22,8.71,;-2.88,8.71,;-4.22,7.94,;-5.55,8.71,;-4.22,6.4,;-5.55,5.63,;-2.88,5.63,;-2.88,4.09,;2.36,.88,;3.7,1.65,)|
Show InChI InChI=1/C25H38N4O2S/c1-8-29(20-11-9-19(10-12-20)27(5)6)25-18(4)22(15-32-25)23(30)26-14-21-16(2)13-17(3)28(7)24(21)31/h13,15,19-20H,8-12,14H2,1-7H3,(H,26,30)/t19-,20-
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n/an/a<10n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property (No. 2) Limited

US Patent


Assay Description
Protocol 1: Compounds contained herein were evaluated for their ability to inhibit the methyltransferase activity of EZH2 within the PRC2 complex. Hu...


US Patent US9505745 (2016)


BindingDB Entry DOI: 10.7270/Q23B5Z3T
More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259356
PNG
(US9505745, 33 | US9790212, Example 33)
Show SMILES C\C=C(/C1CCNCC1)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
Show InChI InChI=1S/C22H29N3O2S/c1-5-17(16-6-8-23-9-7-16)20-15(4)19(12-28-20)21(26)24-11-18-13(2)10-14(3)25-22(18)27/h5,10,12,16,23H,6-9,11H2,1-4H3,(H,24,26)(H,25,27)/b17-5+
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n/an/a<10n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property (No. 2) Limited

US Patent


Assay Description
Protocol 2: Compounds contained herein were evaluated for their ability to inhibit the methyltransferase activity of EZH2 within the PRC2 complex. Hu...


US Patent US9505745 (2016)


BindingDB Entry DOI: 10.7270/Q23B5Z3T
More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259359
PNG
(US9505745, 36 | US9790212, Example 36)
Show SMILES C\C=C(/[C@H]1CC[C@@H](CC1)N(C)C)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C |r,wU:6.9,wD:3.2,(7.71,-2.37,;6.62,-1.28,;5.14,-1.67,;4.74,-3.16,;3.25,-3.56,;2.85,-5.05,;3.94,-6.14,;5.43,-5.74,;5.83,-4.25,;3.54,-7.62,;4.63,-8.71,;2.05,-8.02,;4.05,-.59,;2.51,-.59,;2.03,.88,;3.28,1.78,;3.28,3.32,;1.94,4.09,;4.61,4.09,;4.61,5.63,;5.94,6.4,;5.94,7.94,;4.61,8.71,;7.28,8.71,;8.61,7.94,;9.94,8.71,;8.61,6.4,;7.28,5.63,;7.28,4.09,;4.52,.88,;5.86,1.65,)|
Show InChI InChI=1/C25H35N3O2S/c1-7-20(18-8-10-19(11-9-18)28(5)6)23-17(4)22(14-31-23)24(29)26-13-21-15(2)12-16(3)27-25(21)30/h7,12,14,18-19H,8-11,13H2,1-6H3,(H,26,29)(H,27,30)/b20-7+/t18-,19-
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n/an/a<10n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property (No. 2) Limited

US Patent


Assay Description
Protocol 2: Compounds contained herein were evaluated for their ability to inhibit the methyltransferase activity of EZH2 within the PRC2 complex. Hu...


US Patent US9505745 (2016)


BindingDB Entry DOI: 10.7270/Q23B5Z3T
More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259367
PNG
(US9505745, 44 | US9505745, 45 | US9790212, Example...)
Show SMILES CCC([C@H]1CC[C@@H](CC1)N(C)C)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C |r,wU:6.9,wD:3.2,(2.06,-3.32,;1.29,-1.98,;-.25,-1.98,;-1.02,-3.32,;-2.56,-3.32,;-3.33,-4.65,;-2.56,-5.98,;-1.02,-5.98,;-.25,-4.65,;-3.33,-7.32,;-2.56,-8.65,;-4.87,-7.32,;-1.02,-.65,;-2.56,-.65,;-3.04,.82,;-1.79,1.72,;-1.79,3.26,;-3.13,4.03,;-.46,4.03,;-.46,5.57,;.87,6.34,;.87,7.88,;-.46,8.65,;2.21,8.65,;3.54,7.88,;4.87,8.65,;3.54,6.34,;2.21,5.57,;2.21,4.03,;-.55,.82,;.79,1.59,)|
Show InChI InChI=1/C25H37N3O2S/c1-7-20(18-8-10-19(11-9-18)28(5)6)23-17(4)22(14-31-23)24(29)26-13-21-15(2)12-16(3)27-25(21)30/h12,14,18-20H,7-11,13H2,1-6H3,(H,26,29)(H,27,30)/t18-,19-,20?
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n/an/a<10n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property (No. 2) Limited

US Patent


Assay Description
Protocol 2: Compounds contained herein were evaluated for their ability to inhibit the methyltransferase activity of EZH2 within the PRC2 complex. Hu...


US Patent US9505745 (2016)


BindingDB Entry DOI: 10.7270/Q23B5Z3T
More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM347682
PNG
(N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)met...)
Show SMILES CCN(C1CC[C@@H](CC1)N(C)C)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C |r,wU:6.9,(4.8,8.93,;4.03,7.6,;2.49,7.6,;1.72,6.27,;.18,6.27,;-.59,4.93,;.18,3.6,;1.72,3.6,;2.49,4.93,;-.59,2.27,;.18,.93,;-2.13,2.27,;1.72,8.93,;.18,8.93,;-.3,10.4,;.95,11.3,;.95,12.84,;2.28,13.61,;-.39,13.61,;-.39,15.15,;-1.72,15.92,;-1.72,17.46,;-.39,18.23,;-3.05,18.23,;-4.39,17.46,;-5.72,18.23,;-4.39,15.92,;-3.05,15.15,;-3.05,13.61,;2.19,10.4,;3.53,11.17,)|
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GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO. 2) LIMITED

US Patent




US Patent US9790212 (2017)

More data for this
Ligand-Target Pair
Mixed Lineage Kinase 3 (MLK3)


(Homo sapiens (Human))
BDBM14186
PNG
(12,13-Dihydro-6H,14H-naphthyl[3,4-a]pyrrolo[3,4-c]...)
Show SMILES O=C1NC(=O)c2c1c-1c(CCc3ccccc-13)c1[nH]c3ccccc3c21
Show InChI InChI=1S/C22H14N2O2/c25-21-18-16-12-6-2-1-5-11(12)9-10-14(16)20-17(19(18)22(26)24-21)13-7-3-4-8-15(13)23-20/h1-8,23H,9-10H2,(H,24,25,26)
PDB

NCI pathway
KEGG

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n/an/a 12n/an/an/an/an/an/a



Cephalon



Assay Description
The MLK1, MLK2, and MLK3 assays were performed using the Millipore multiscreen trichloroacetic acid (TCA) in-plate format. IC50 values were calculate...


J Med Chem 50: 433-41 (2007)


Article DOI: 10.1021/jm051074u
BindingDB Entry DOI: 10.7270/Q2HT2MJX
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50221346
PNG
(4-[2-(4-methanesulfinyl-2-methyl-phenyl)-5-(6-meth...)
Show SMILES COc1ccc2cc(ccc2c1)-c1c(nc(-c2ccc(cc2C)S(C)=O)n1C)-c1ccncc1
Show InChI InChI=1S/C28H25N3O2S/c1-18-15-24(34(4)32)9-10-25(18)28-30-26(19-11-13-29-14-12-19)27(31(28)2)22-6-5-21-17-23(33-3)8-7-20(21)16-22/h5-17H,1-4H3
PDB
MMDB

KEGG

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n/an/a 12n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Tie2


Bioorg Med Chem Lett 17: 5514-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.052
BindingDB Entry DOI: 10.7270/Q2542N96
More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM347682
PNG
(N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)met...)
Show SMILES CCN(C1CC[C@@H](CC1)N(C)C)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C |r,wU:6.9,(4.8,8.93,;4.03,7.6,;2.49,7.6,;1.72,6.27,;.18,6.27,;-.59,4.93,;.18,3.6,;1.72,3.6,;2.49,4.93,;-.59,2.27,;.18,.93,;-2.13,2.27,;1.72,8.93,;.18,8.93,;-.3,10.4,;.95,11.3,;.95,12.84,;2.28,13.61,;-.39,13.61,;-.39,15.15,;-1.72,15.92,;-1.72,17.46,;-.39,18.23,;-3.05,18.23,;-4.39,17.46,;-5.72,18.23,;-4.39,15.92,;-3.05,15.15,;-3.05,13.61,;2.19,10.4,;3.53,11.17,)|
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n/an/a 13n/an/an/an/an/an/a



GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO. 2) LIMITED

US Patent




US Patent US9790212 (2017)

More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259341
PNG
(US9505745, 18 | US9790212, Example 18)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)C)c1scc(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C |r,wU:6.9,wD:3.2,(7.97,-10.65,;6.88,-9.56,;5.4,-9.96,;5,-11.45,;3.51,-11.84,;3.11,-13.33,;4.2,-14.42,;5.69,-14.02,;6.09,-12.53,;3.8,-15.91,;4.89,-17,;2.31,-16.31,;4.31,-8.87,;2.77,-8.87,;2.29,-7.4,;3.54,-6.5,;3.54,-4.96,;2.2,-4.19,;4.87,-4.19,;4.87,-2.65,;6.2,-1.88,;7.54,-2.65,;7.54,-4.19,;8.87,-4.96,;8.87,-1.88,;8.87,-.34,;10.21,.43,;7.54,.43,;6.2,-.34,;4.87,.43,;4.78,-7.4,;6.27,-7.01,)|
Show InChI InChI=1/C24H36N4O3S/c1-7-28(18-10-8-17(9-11-18)27(4)5)24-16(3)20(14-32-24)22(29)25-13-19-21(31-6)12-15(2)26-23(19)30/h12,14,17-18H,7-11,13H2,1-6H3,(H,25,29)(H,26,30)/t17-,18-
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n/an/a 13n/an/an/an/an/an/a



GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO. 2) LIMITED

US Patent




US Patent US9790212 (2017)

More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259357
PNG
(US9505745, 34 | US9790212, Example 35)
Show SMILES C\C=C(/[C@H]1CC[C@@H](CC1)NC(=O)OC(C)(C)C)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C |r,wU:3.2,wD:6.9,(5.06,-1.28,;3.97,-.19,;2.48,-.59,;2.09,-2.07,;3.17,-3.16,;2.78,-4.65,;1.29,-5.05,;.2,-3.96,;.6,-2.47,;.89,-6.54,;1.98,-7.62,;1.58,-9.11,;3.47,-7.23,;4.56,-8.32,;6.04,-7.92,;4.16,-9.8,;5.64,-9.4,;1.4,.5,;-.14,.5,;-.62,1.97,;.63,2.87,;.63,4.41,;1.96,5.18,;-.71,5.18,;-.71,6.72,;-2.04,7.49,;-2.04,9.03,;-.71,9.8,;-3.38,9.8,;-4.71,9.03,;-6.04,9.8,;-4.71,7.49,;-3.38,6.72,;-3.38,5.18,;1.87,1.97,;3.21,2.74,)|
Show InChI InChI=1/C28H39N3O4S/c1-8-21(19-9-11-20(12-10-19)31-27(34)35-28(5,6)7)24-18(4)23(15-36-24)25(32)29-14-22-16(2)13-17(3)30-26(22)33/h8,13,15,19-20H,9-12,14H2,1-7H3,(H,29,32)(H,30,33)(H,31,34)/b21-8+/t19-,20-
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n/an/a 13n/an/an/an/an/an/a



GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO. 2) LIMITED

US Patent




US Patent US9790212 (2017)

More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259369
PNG
(US9505745, 46 | US9505745, 47 | US9790212, Example...)
Show SMILES CCC([C@H]1CC[C@H](CC1)N(C)C)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C |r,wU:3.2,6.9,(2.06,-3.32,;1.29,-1.98,;-.25,-1.98,;-1.02,-3.32,;-.25,-4.65,;-1.02,-5.98,;-2.56,-5.98,;-3.33,-4.65,;-2.56,-3.32,;-3.33,-7.32,;-2.56,-8.65,;-4.87,-7.32,;-1.02,-.65,;-2.56,-.65,;-3.04,.82,;-1.79,1.72,;-1.79,3.26,;-3.13,4.03,;-.46,4.03,;-.46,5.57,;.87,6.34,;.87,7.88,;-.46,8.65,;2.21,8.65,;3.54,7.88,;4.87,8.65,;3.54,6.34,;2.21,5.57,;2.21,4.03,;-.55,.82,;.79,1.59,)|
Show InChI InChI=1/C25H37N3O2S/c1-7-20(18-8-10-19(11-9-18)28(5)6)23-17(4)22(14-31-23)24(29)26-13-21-15(2)12-16(3)27-25(21)30/h12,14,18-20H,7-11,13H2,1-6H3,(H,26,29)(H,27,30)/t18-,19+,20?
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n/an/a 13n/an/an/an/an/an/a



GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO. 2) LIMITED

US Patent




US Patent US9790212 (2017)

More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259369
PNG
(US9505745, 46 | US9505745, 47 | US9790212, Example...)
Show SMILES CCC([C@H]1CC[C@H](CC1)N(C)C)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C |r,wU:3.2,6.9,(2.06,-3.32,;1.29,-1.98,;-.25,-1.98,;-1.02,-3.32,;-.25,-4.65,;-1.02,-5.98,;-2.56,-5.98,;-3.33,-4.65,;-2.56,-3.32,;-3.33,-7.32,;-2.56,-8.65,;-4.87,-7.32,;-1.02,-.65,;-2.56,-.65,;-3.04,.82,;-1.79,1.72,;-1.79,3.26,;-3.13,4.03,;-.46,4.03,;-.46,5.57,;.87,6.34,;.87,7.88,;-.46,8.65,;2.21,8.65,;3.54,7.88,;4.87,8.65,;3.54,6.34,;2.21,5.57,;2.21,4.03,;-.55,.82,;.79,1.59,)|
Show InChI InChI=1/C25H37N3O2S/c1-7-20(18-8-10-19(11-9-18)28(5)6)23-17(4)22(14-31-23)24(29)26-13-21-15(2)12-16(3)27-25(21)30/h12,14,18-20H,7-11,13H2,1-6H3,(H,26,29)(H,27,30)/t18-,19+,20?
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n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property (No. 2) Limited

US Patent


Assay Description
Protocol 2: Compounds contained herein were evaluated for their ability to inhibit the methyltransferase activity of EZH2 within the PRC2 complex. Hu...


US Patent US9505745 (2016)


BindingDB Entry DOI: 10.7270/Q23B5Z3T
More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259331
PNG
(US9505745, 8)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)C)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C |r,wU:6.9,wD:3.2,(5.26,-.65,;4.49,-1.98,;2.95,-1.98,;2.18,-3.32,;.64,-3.32,;-.13,-4.65,;.64,-5.98,;2.18,-5.98,;2.95,-4.65,;-.13,-7.32,;-1.67,-7.32,;.64,-8.65,;2.18,-.65,;.64,-.65,;.16,.82,;1.41,1.72,;1.41,3.26,;2.74,4.03,;.08,4.03,;.08,5.57,;-1.26,6.34,;-1.26,7.88,;.08,8.65,;-2.59,8.65,;-3.93,7.88,;-5.26,8.65,;-3.93,6.34,;-2.59,5.57,;-2.59,4.03,;2.66,.82,;3.99,1.59,)|
Show InChI InChI=1/C24H36N4O2S/c1-7-28(19-10-8-18(9-11-19)27(5)6)24-17(4)21(14-31-24)22(29)25-13-20-15(2)12-16(3)26-23(20)30/h12,14,18-19H,7-11,13H2,1-6H3,(H,25,29)(H,26,30)/t18-,19-
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n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property (No. 2) Limited

US Patent


Assay Description
Protocol 2: Compounds contained herein were evaluated for their ability to inhibit the methyltransferase activity of EZH2 within the PRC2 complex. Hu...


US Patent US9505745 (2016)


BindingDB Entry DOI: 10.7270/Q23B5Z3T
More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259341
PNG
(US9505745, 18 | US9790212, Example 18)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)C)c1scc(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C |r,wU:6.9,wD:3.2,(7.97,-10.65,;6.88,-9.56,;5.4,-9.96,;5,-11.45,;3.51,-11.84,;3.11,-13.33,;4.2,-14.42,;5.69,-14.02,;6.09,-12.53,;3.8,-15.91,;4.89,-17,;2.31,-16.31,;4.31,-8.87,;2.77,-8.87,;2.29,-7.4,;3.54,-6.5,;3.54,-4.96,;2.2,-4.19,;4.87,-4.19,;4.87,-2.65,;6.2,-1.88,;7.54,-2.65,;7.54,-4.19,;8.87,-4.96,;8.87,-1.88,;8.87,-.34,;10.21,.43,;7.54,.43,;6.2,-.34,;4.87,.43,;4.78,-7.4,;6.27,-7.01,)|
Show InChI InChI=1/C24H36N4O3S/c1-7-28(18-10-8-17(9-11-18)27(4)5)24-16(3)20(14-32-24)22(29)25-13-19-21(31-6)12-15(2)26-23(19)30/h12,14,17-18H,7-11,13H2,1-6H3,(H,25,29)(H,26,30)/t17-,18-
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n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property (No. 2) Limited

US Patent


Assay Description
Protocol 2: Compounds contained herein were evaluated for their ability to inhibit the methyltransferase activity of EZH2 within the PRC2 complex. Hu...


US Patent US9505745 (2016)


BindingDB Entry DOI: 10.7270/Q23B5Z3T
More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259358
PNG
(US9505745, 35)
Show SMILES C\C=C(/[C@H]1CC[C@H](N)CC1)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C |r,wU:6.6,wD:3.2,(7.69,-1.28,;6.6,-.19,;5.12,-.59,;4.72,-2.07,;3.23,-2.47,;2.83,-3.96,;3.92,-5.05,;3.52,-6.54,;5.41,-4.65,;5.81,-3.16,;4.03,.5,;2.49,.5,;2.01,1.97,;3.26,2.87,;3.26,4.41,;1.92,5.18,;4.59,5.18,;4.59,6.72,;5.93,7.49,;5.93,9.03,;4.59,9.8,;7.26,9.8,;8.59,9.03,;9.93,9.8,;8.59,7.49,;7.26,6.72,;7.26,5.18,;4.5,1.97,;5.84,2.74,)|
Show InChI InChI=1/C23H31N3O2S/c1-5-18(16-6-8-17(24)9-7-16)21-15(4)20(12-29-21)22(27)25-11-19-13(2)10-14(3)26-23(19)28/h5,10,12,16-17H,6-9,11,24H2,1-4H3,(H,25,27)(H,26,28)/b18-5+/t16-,17-
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n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property (No. 2) Limited

US Patent


Assay Description
Protocol 2: Compounds contained herein were evaluated for their ability to inhibit the methyltransferase activity of EZH2 within the PRC2 complex. Hu...


US Patent US9505745 (2016)


BindingDB Entry DOI: 10.7270/Q23B5Z3T
More data for this
Ligand-Target Pair
Mixed Lineage Kinase 3 (MLK3)


(Homo sapiens (Human))
BDBM6760
PNG
((+)-K-252a | CHEMBL281948 | K-252a | methyl (15S,1...)
Show SMILES COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18?,26-,27-/m0/s1
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KEGG

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n/an/a 13n/an/an/an/an/an/a



Cephalon



Assay Description
The MLK1, MLK2, and MLK3 assays were performed using the Millipore multiscreen trichloroacetic acid (TCA) in-plate format. IC50 values were calculate...


J Med Chem 50: 433-41 (2007)


Article DOI: 10.1021/jm051074u
BindingDB Entry DOI: 10.7270/Q2HT2MJX
More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259327
PNG
(US9505745, 4 | US9790212, Example 4)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)C)c1csc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C |r,wU:3.2,wD:6.9,(5.26,-3.32,;4.49,-1.98,;2.95,-1.98,;2.18,-3.32,;2.95,-4.65,;2.18,-5.98,;.64,-5.98,;-.13,-4.65,;.64,-3.32,;-.13,-7.32,;-1.67,-7.32,;.64,-8.65,;2.18,-.65,;.64,-.65,;.16,.82,;1.41,1.72,;1.41,3.26,;2.74,4.03,;.08,4.03,;.08,5.57,;-1.26,6.34,;-1.26,7.88,;.08,8.65,;-2.59,8.65,;-3.93,7.88,;-5.26,8.65,;-3.93,6.34,;-2.59,5.57,;-2.59,4.03,;2.66,.82,;3.99,1.59,)|
Show InChI InChI=1/C24H36N4O2S/c1-7-28(19-10-8-18(9-11-19)27(5)6)21-14-31-22(17(21)4)24(30)25-13-20-15(2)12-16(3)26-23(20)29/h12,14,18-19H,7-11,13H2,1-6H3,(H,25,30)(H,26,29)/t18-,19-
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n/an/a 16n/an/an/an/an/an/a



GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO. 2) LIMITED

US Patent




US Patent US9790212 (2017)

More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259329
PNG
(US9505745, 6 | US9790212, Example 6)
Show SMILES CCN(C1CCOCC1)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
Show InChI InChI=1S/C21H29N3O3S/c1-5-24(16-6-8-27-9-7-16)21-15(4)18(12-28-21)19(25)22-11-17-13(2)10-14(3)23-20(17)26/h10,12,16H,5-9,11H2,1-4H3,(H,22,25)(H,23,26)
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n/an/a 16n/an/an/an/an/an/a



GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO. 2) LIMITED

US Patent




US Patent US9790212 (2017)

More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259334
PNG
(US9505745, 11 | US9790212, Example 11)
Show SMILES CCN(C1CCN(CC1)C(=O)OC(C)(C)C)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
Show InChI InChI=1S/C26H38N4O4S/c1-8-30(19-9-11-29(12-10-19)25(33)34-26(5,6)7)24-18(4)21(15-35-24)22(31)27-14-20-16(2)13-17(3)28-23(20)32/h13,15,19H,8-12,14H2,1-7H3,(H,27,31)(H,28,32)
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n/an/a 16n/an/an/an/an/an/a



GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO. 2) LIMITED

US Patent




US Patent US9790212 (2017)

More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259329
PNG
(US9505745, 6 | US9790212, Example 6)
Show SMILES CCN(C1CCOCC1)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
Show InChI InChI=1S/C21H29N3O3S/c1-5-24(16-6-8-27-9-7-16)21-15(4)18(12-28-21)19(25)22-11-17-13(2)10-14(3)23-20(17)26/h10,12,16H,5-9,11H2,1-4H3,(H,22,25)(H,23,26)
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n/an/a 16n/an/an/an/an/an/a



GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO. 2) LIMITED

US Patent




US Patent US9790212 (2017)

More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259366
PNG
(US9505745, 43 | US9790212, Example 43)
Show SMILES CCC([C@H]1CC[C@H](N)CC1)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C |r,wU:6.6,wD:3.2,(1.29,-3.98,;.52,-2.65,;-1.02,-2.65,;-1.79,-3.98,;-3.33,-3.98,;-4.1,-5.32,;-3.33,-6.65,;-4.1,-7.98,;-1.79,-6.65,;-1.02,-5.32,;-1.79,-1.32,;-3.33,-1.32,;-3.81,.15,;-2.56,1.05,;-2.56,2.59,;-3.9,3.36,;-1.23,3.36,;-1.23,4.9,;.1,5.67,;.1,7.21,;-1.23,7.98,;1.44,7.98,;2.77,7.21,;4.1,7.98,;2.77,5.67,;1.44,4.9,;1.44,3.36,;-1.32,.15,;.02,.92,)|
Show InChI InChI=1/C23H33N3O2S/c1-5-18(16-6-8-17(24)9-7-16)21-15(4)20(12-29-21)22(27)25-11-19-13(2)10-14(3)26-23(19)28/h10,12,16-18H,5-9,11,24H2,1-4H3,(H,25,27)(H,26,28)/t16-,17-,18?
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n/an/a 16n/an/an/an/an/an/a



GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO. 2) LIMITED

US Patent




US Patent US9790212 (2017)

More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259376
PNG
(US9505745, 53 | US9790212, Example 53)
Show SMILES CCN(C1CCOCC1)c1sc(Cl)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
Show InChI InChI=1S/C21H28ClN3O3S/c1-5-25(15-6-8-28-9-7-15)21-14(4)17(18(22)29-21)20(27)23-11-16-12(2)10-13(3)24-19(16)26/h10,15H,5-9,11H2,1-4H3,(H,23,27)(H,24,26)
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n/an/a 16n/an/an/an/an/an/a



GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO. 2) LIMITED

US Patent




US Patent US9790212 (2017)

More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259387
PNG
(US9505745, 64 | US9790212, Example 64)
Show SMILES CCN(C)[C@H]1CC[C@@H](CC1)N(CC)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C |r,wU:4.3,wD:7.10,(4.62,-7.16,;3.14,-7.56,;2.05,-6.47,;.56,-6.87,;2.45,-4.98,;1.36,-3.89,;1.76,-2.41,;3.24,-2.01,;4.33,-3.1,;3.93,-4.58,;3.64,-.52,;5.13,-.12,;6.22,-1.21,;2.55,.57,;1.01,.57,;.54,2.03,;1.78,2.94,;1.78,4.48,;3.12,5.25,;.45,5.25,;-.88,4.48,;-2.22,5.25,;-3.55,4.48,;-3.55,2.94,;-4.89,5.25,;-4.89,6.79,;-6.22,7.56,;-3.55,7.56,;-2.22,6.79,;-.88,7.56,;3.03,2.03,;4.36,2.8,)|
Show InChI InChI=1/C25H38N4O2S/c1-7-28(6)19-9-11-20(12-10-19)29(8-2)25-18(5)22(15-32-25)23(30)26-14-21-16(3)13-17(4)27-24(21)31/h13,15,19-20H,7-12,14H2,1-6H3,(H,26,30)(H,27,31)/t19-,20-
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n/an/a 16n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property (No. 2) Limited

US Patent


Assay Description
Protocol 2: Compounds contained herein were evaluated for their ability to inhibit the methyltransferase activity of EZH2 within the PRC2 complex. Hu...


US Patent US9505745 (2016)


BindingDB Entry DOI: 10.7270/Q23B5Z3T
More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259327
PNG
(US9505745, 4 | US9790212, Example 4)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)C)c1csc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C |r,wU:3.2,wD:6.9,(5.26,-3.32,;4.49,-1.98,;2.95,-1.98,;2.18,-3.32,;2.95,-4.65,;2.18,-5.98,;.64,-5.98,;-.13,-4.65,;.64,-3.32,;-.13,-7.32,;-1.67,-7.32,;.64,-8.65,;2.18,-.65,;.64,-.65,;.16,.82,;1.41,1.72,;1.41,3.26,;2.74,4.03,;.08,4.03,;.08,5.57,;-1.26,6.34,;-1.26,7.88,;.08,8.65,;-2.59,8.65,;-3.93,7.88,;-5.26,8.65,;-3.93,6.34,;-2.59,5.57,;-2.59,4.03,;2.66,.82,;3.99,1.59,)|
Show InChI InChI=1/C24H36N4O2S/c1-7-28(19-10-8-18(9-11-19)27(5)6)21-14-31-22(17(21)4)24(30)25-13-20-15(2)12-16(3)26-23(20)29/h12,14,18-19H,7-11,13H2,1-6H3,(H,25,30)(H,26,29)/t18-,19-
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n/an/a 16n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property (No. 2) Limited

US Patent


Assay Description
Protocol 1: Compounds contained herein were evaluated for their ability to inhibit the methyltransferase activity of EZH2 within the PRC2 complex. Hu...


US Patent US9505745 (2016)


BindingDB Entry DOI: 10.7270/Q23B5Z3T
More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259329
PNG
(US9505745, 6 | US9790212, Example 6)
Show SMILES CCN(C1CCOCC1)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
Show InChI InChI=1S/C21H29N3O3S/c1-5-24(16-6-8-27-9-7-16)21-15(4)18(12-28-21)19(25)22-11-17-13(2)10-14(3)23-20(17)26/h10,12,16H,5-9,11H2,1-4H3,(H,22,25)(H,23,26)
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n/an/a 16n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property (No. 2) Limited

US Patent


Assay Description
Protocol 1: Compounds contained herein were evaluated for their ability to inhibit the methyltransferase activity of EZH2 within the PRC2 complex. Hu...


US Patent US9505745 (2016)


BindingDB Entry DOI: 10.7270/Q23B5Z3T
More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259334
PNG
(US9505745, 11 | US9790212, Example 11)
Show SMILES CCN(C1CCN(CC1)C(=O)OC(C)(C)C)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
Show InChI InChI=1S/C26H38N4O4S/c1-8-30(19-9-11-29(12-10-19)25(33)34-26(5,6)7)24-18(4)21(15-35-24)22(31)27-14-20-16(2)13-17(3)28-23(20)32/h13,15,19H,8-12,14H2,1-7H3,(H,27,31)(H,28,32)
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n/an/a 16n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property (No. 2) Limited

US Patent


Assay Description
Protocol 1: Compounds contained herein were evaluated for their ability to inhibit the methyltransferase activity of EZH2 within the PRC2 complex. Hu...


US Patent US9505745 (2016)


BindingDB Entry DOI: 10.7270/Q23B5Z3T
More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259329
PNG
(US9505745, 6 | US9790212, Example 6)
Show SMILES CCN(C1CCOCC1)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
Show InChI InChI=1S/C21H29N3O3S/c1-5-24(16-6-8-27-9-7-16)21-15(4)18(12-28-21)19(25)22-11-17-13(2)10-14(3)23-20(17)26/h10,12,16H,5-9,11H2,1-4H3,(H,22,25)(H,23,26)
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US Patent
n/an/a 16n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property (No. 2) Limited

US Patent


Assay Description
Protocol 2: Compounds contained herein were evaluated for their ability to inhibit the methyltransferase activity of EZH2 within the PRC2 complex. Hu...


US Patent US9505745 (2016)


BindingDB Entry DOI: 10.7270/Q23B5Z3T
More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259366
PNG
(US9505745, 43 | US9790212, Example 43)
Show SMILES CCC([C@H]1CC[C@H](N)CC1)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C |r,wU:6.6,wD:3.2,(1.29,-3.98,;.52,-2.65,;-1.02,-2.65,;-1.79,-3.98,;-3.33,-3.98,;-4.1,-5.32,;-3.33,-6.65,;-4.1,-7.98,;-1.79,-6.65,;-1.02,-5.32,;-1.79,-1.32,;-3.33,-1.32,;-3.81,.15,;-2.56,1.05,;-2.56,2.59,;-3.9,3.36,;-1.23,3.36,;-1.23,4.9,;.1,5.67,;.1,7.21,;-1.23,7.98,;1.44,7.98,;2.77,7.21,;4.1,7.98,;2.77,5.67,;1.44,4.9,;1.44,3.36,;-1.32,.15,;.02,.92,)|
Show InChI InChI=1/C23H33N3O2S/c1-5-18(16-6-8-17(24)9-7-16)21-15(4)20(12-29-21)22(27)25-11-19-13(2)10-14(3)26-23(19)28/h10,12,16-18H,5-9,11,24H2,1-4H3,(H,25,27)(H,26,28)/t16-,17-,18?
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US Patent
n/an/a 16n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property (No. 2) Limited

US Patent


Assay Description
Protocol 2: Compounds contained herein were evaluated for their ability to inhibit the methyltransferase activity of EZH2 within the PRC2 complex. Hu...


US Patent US9505745 (2016)


BindingDB Entry DOI: 10.7270/Q23B5Z3T
More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259376
PNG
(US9505745, 53 | US9790212, Example 53)
Show SMILES CCN(C1CCOCC1)c1sc(Cl)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
Show InChI InChI=1S/C21H28ClN3O3S/c1-5-25(15-6-8-28-9-7-15)21-14(4)17(18(22)29-21)20(27)23-11-16-12(2)10-13(3)24-19(16)26/h10,15H,5-9,11H2,1-4H3,(H,23,27)(H,24,26)
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n/an/a 16n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property (No. 2) Limited

US Patent


Assay Description
Protocol 2: Compounds contained herein were evaluated for their ability to inhibit the methyltransferase activity of EZH2 within the PRC2 complex. Hu...


US Patent US9505745 (2016)


BindingDB Entry DOI: 10.7270/Q23B5Z3T
More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259387
PNG
(US9505745, 64 | US9790212, Example 64)
Show SMILES CCN(C)[C@H]1CC[C@@H](CC1)N(CC)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C |r,wU:4.3,wD:7.10,(4.62,-7.16,;3.14,-7.56,;2.05,-6.47,;.56,-6.87,;2.45,-4.98,;1.36,-3.89,;1.76,-2.41,;3.24,-2.01,;4.33,-3.1,;3.93,-4.58,;3.64,-.52,;5.13,-.12,;6.22,-1.21,;2.55,.57,;1.01,.57,;.54,2.03,;1.78,2.94,;1.78,4.48,;3.12,5.25,;.45,5.25,;-.88,4.48,;-2.22,5.25,;-3.55,4.48,;-3.55,2.94,;-4.89,5.25,;-4.89,6.79,;-6.22,7.56,;-3.55,7.56,;-2.22,6.79,;-.88,7.56,;3.03,2.03,;4.36,2.8,)|
Show InChI InChI=1/C25H38N4O2S/c1-7-28(6)19-9-11-20(12-10-19)29(8-2)25-18(5)22(15-32-25)23(30)26-14-21-16(3)13-17(4)27-24(21)31/h13,15,19-20H,7-12,14H2,1-6H3,(H,26,30)(H,27,31)/t19-,20-
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n/an/a 16n/an/an/an/an/an/a



GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO. 2) LIMITED

US Patent




US Patent US9790212 (2017)

More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259351
PNG
(US9505745, 28 | US9790212, Example 28)
Show SMILES CCC(N1CCC(CC1)N(C)C)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
Show InChI InChI=1/C24H36N4O2S/c1-7-21(28-10-8-18(9-11-28)27(5)6)22-17(4)20(14-31-22)23(29)25-13-19-15(2)12-16(3)26-24(19)30/h12,14,18,21H,7-11,13H2,1-6H3,(H,25,29)(H,26,30)
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n/an/a 19n/an/an/an/an/an/a



GlaxoSmithKline Intellectual Property (No. 2) Limited

US Patent


Assay Description
Protocol 1: Compounds contained herein were evaluated for their ability to inhibit the methyltransferase activity of EZH2 within the PRC2 complex. Hu...


US Patent US9505745 (2016)


BindingDB Entry DOI: 10.7270/Q23B5Z3T
More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM259351
PNG
(US9505745, 28 | US9790212, Example 28)
Show SMILES CCC(N1CCC(CC1)N(C)C)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
Show InChI InChI=1/C24H36N4O2S/c1-7-21(28-10-8-18(9-11-28)27(5)6)22-17(4)20(14-31-22)23(29)25-13-19-15(2)12-16(3)26-24(19)30/h12,14,18,21H,7-11,13H2,1-6H3,(H,25,29)(H,26,30)
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n/an/a 19n/an/an/an/an/an/a



GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO. 2) LIMITED

US Patent




US Patent US9790212 (2017)

More data for this
Ligand-Target Pair
PRC2 complex


(Homo sapiens (Human))
BDBM347682
PNG
(N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)met...)
Show SMILES CCN(C1CC[C@@H](CC1)N(C)C)c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C |r,wU:6.9,(4.8,8.93,;4.03,7.6,;2.49,7.6,;1.72,6.27,;.18,6.27,;-.59,4.93,;.18,3.6,;1.72,3.6,;2.49,4.93,;-.59,2.27,;.18,.93,;-2.13,2.27,;1.72,8.93,;.18,8.93,;-.3,10.4,;.95,11.3,;.95,12.84,;2.28,13.61,;-.39,13.61,;-.39,15.15,;-1.72,15.92,;-1.72,17.46,;-.39,18.23,;-3.05,18.23,;-4.39,17.46,;-5.72,18.23,;-4.39,15.92,;-3.05,15.15,;-3.05,13.61,;2.19,10.4,;3.53,11.17,)|
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n/an/a 20n/an/an/an/an/an/a



GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO. 2) LIMITED

US Patent




US Patent US9790212 (2017)

More data for this
Ligand-Target Pair
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