Compile Data Set for Download or QSAR
Found 72 Enz. Inhib. hit(s) with all data for entry = 50045685
TargetHistone-lysine N-methyltransferase, H3 lysine-79 specific(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50075098(CHEMBL3414626 | US10143704, Compound A2 | US944606...)
Show SMILES CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H]1C[C@H](CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1
Show InChI InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19+,22-,25-,26-,29-/m1/s1
Affinity DataKi:  0.0800nMAssay Description:Inhibition of human DOT1L using oligo-nucleosome/[3H]-SAM as substrate preincubated for 30 mins followed by substrate addition measured after 120 min...More data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase, H3 lysine-79 specific(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50396023(CHEMBL2169919)
Show SMILES CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12
Show InChI InChI=1S/C28H41N7O4/c1-17(2)34(13-6-12-30-27(38)33-19-9-7-18(8-10-19)28(3,4)5)15-21-22(36)23(37)26(39-21)35-14-11-20-24(29)31-16-32-25(20)35/h7-11,14,16-17,21-23,26,36-37H,6,12-13,15H2,1-5H3,(H2,29,31,32)(H2,30,33,38)/t21-,22-,23-,26-/m1/s1
Affinity DataKi:  0.300nMAssay Description:Inhibition of human DOT1L using oligo-nucleosome/[3H]-SAM as substrate preincubated for 30 mins followed by substrate addition measured after 120 min...More data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase SETD7(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50075073(CHEMBL3414622)
Show SMILES Fc1cc(cc2CCNCc12)S(=O)(=O)N[C@H](Cc1cccc(c1)C(F)(F)F)C(=O)N1CCCC1
Show InChI InChI=1S/C23H25F4N3O3S/c24-20-13-18(12-16-6-7-28-14-19(16)20)34(32,33)29-21(22(31)30-8-1-2-9-30)11-15-4-3-5-17(10-15)23(25,26)27/h3-5,10,12-13,21,28-29H,1-2,6-9,11,14H2/t21-/m1/s1
Affinity DataKi:  0.330nMAssay Description:Inhibition of full-length human SETD7 expressed in Escherichia coli BL21 (DE3) using biotinylated histone H3 (1 to 25) as substrate after 1 hr by Fla...More data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase EZH2(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50017293(CHEMBL3287735 | US10647700, Compound GSK126)
Show SMILES CC[C@H](C)n1cc(C)c2c(cc(cc12)-c1ccc(nc1)N1CCNCC1)C(=O)NCc1c(C)cc(C)[nH]c1=O
Show InChI InChI=1S/C31H38N6O2/c1-6-22(5)37-18-20(3)29-25(30(38)34-17-26-19(2)13-21(4)35-31(26)39)14-24(15-27(29)37)23-7-8-28(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,22,32H,6,9-12,17H2,1-5H3,(H,34,38)(H,35,39)/t22-/m0/s1
Affinity DataKi:  0.5nMAssay Description:Inhibition of human wild-type EZH2 assessed as H3K27me0 level after 30 mins by scintillation counting analysis in presence of [3H]-SAMMore data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase EZH2(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50017293(CHEMBL3287735 | US10647700, Compound GSK126)
Show SMILES CC[C@H](C)n1cc(C)c2c(cc(cc12)-c1ccc(nc1)N1CCNCC1)C(=O)NCc1c(C)cc(C)[nH]c1=O
Show InChI InChI=1S/C31H38N6O2/c1-6-22(5)37-18-20(3)29-25(30(38)34-17-26-19(2)13-21(4)35-31(26)39)14-24(15-27(29)37)23-7-8-28(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,22,32H,6,9-12,17H2,1-5H3,(H,34,38)(H,35,39)/t22-/m0/s1
Affinity DataKi:  0.5nMAssay Description:Inhibition of human EZH2 Y641C mutant assessed as H3K27me2 level after 30 mins by scintillation counting analysis in presence of [3H]-SAMMore data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase EZH2(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50017293(CHEMBL3287735 | US10647700, Compound GSK126)
Show SMILES CC[C@H](C)n1cc(C)c2c(cc(cc12)-c1ccc(nc1)N1CCNCC1)C(=O)NCc1c(C)cc(C)[nH]c1=O
Show InChI InChI=1S/C31H38N6O2/c1-6-22(5)37-18-20(3)29-25(30(38)34-17-26-19(2)13-21(4)35-31(26)39)14-24(15-27(29)37)23-7-8-28(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,22,32H,6,9-12,17H2,1-5H3,(H,34,38)(H,35,39)/t22-/m0/s1
Affinity DataKi:  0.5nMAssay Description:Inhibition of human EZH2 Y641S mutant assessed as H3K27me2 level after 30 mins by scintillation counting analysis in presence of [3H]-SAMMore data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase EZH2(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50017293(CHEMBL3287735 | US10647700, Compound GSK126)
Show SMILES CC[C@H](C)n1cc(C)c2c(cc(cc12)-c1ccc(nc1)N1CCNCC1)C(=O)NCc1c(C)cc(C)[nH]c1=O
Show InChI InChI=1S/C31H38N6O2/c1-6-22(5)37-18-20(3)29-25(30(38)34-17-26-19(2)13-21(4)35-31(26)39)14-24(15-27(29)37)23-7-8-28(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,22,32H,6,9-12,17H2,1-5H3,(H,34,38)(H,35,39)/t22-/m0/s1
Affinity DataKi:  0.5nMAssay Description:Inhibition of human EZH2 A677G mutant assessed as H3K27me0 level after 30 mins by scintillation counting analysis in presence of [3H]-SAMMore data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase EZH2(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50017293(CHEMBL3287735 | US10647700, Compound GSK126)
Show SMILES CC[C@H](C)n1cc(C)c2c(cc(cc12)-c1ccc(nc1)N1CCNCC1)C(=O)NCc1c(C)cc(C)[nH]c1=O
Show InChI InChI=1S/C31H38N6O2/c1-6-22(5)37-18-20(3)29-25(30(38)34-17-26-19(2)13-21(4)35-31(26)39)14-24(15-27(29)37)23-7-8-28(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,22,32H,6,9-12,17H2,1-5H3,(H,34,38)(H,35,39)/t22-/m0/s1
Affinity DataKi:  0.5nMAssay Description:Inhibition of human EZH2 A677G mutant assessed as H3K27me1 level after 30 mins by scintillation counting analysis in presence of [3H]-SAMMore data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase EZH2(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50017293(CHEMBL3287735 | US10647700, Compound GSK126)
Show SMILES CC[C@H](C)n1cc(C)c2c(cc(cc12)-c1ccc(nc1)N1CCNCC1)C(=O)NCc1c(C)cc(C)[nH]c1=O
Show InChI InChI=1S/C31H38N6O2/c1-6-22(5)37-18-20(3)29-25(30(38)34-17-26-19(2)13-21(4)35-31(26)39)14-24(15-27(29)37)23-7-8-28(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,22,32H,6,9-12,17H2,1-5H3,(H,34,38)(H,35,39)/t22-/m0/s1
Affinity DataKi:  0.5nMAssay Description:Inhibition of human EZH2 Y641F mutant assessed as H3K27me2 level after 30 mins by scintillation counting analysis in presence of [3H]-SAMMore data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase EZH2(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50017293(CHEMBL3287735 | US10647700, Compound GSK126)
Show SMILES CC[C@H](C)n1cc(C)c2c(cc(cc12)-c1ccc(nc1)N1CCNCC1)C(=O)NCc1c(C)cc(C)[nH]c1=O
Show InChI InChI=1S/C31H38N6O2/c1-6-22(5)37-18-20(3)29-25(30(38)34-17-26-19(2)13-21(4)35-31(26)39)14-24(15-27(29)37)23-7-8-28(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,22,32H,6,9-12,17H2,1-5H3,(H,34,38)(H,35,39)/t22-/m0/s1
Affinity DataKi:  0.5nMAssay Description:Inhibition of human EZH2 Y641H mutant assessed as H3K27me2 level after 30 mins by scintillation counting analysis in presence of [3H]-SAMMore data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase EZH2(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50017293(CHEMBL3287735 | US10647700, Compound GSK126)
Show SMILES CC[C@H](C)n1cc(C)c2c(cc(cc12)-c1ccc(nc1)N1CCNCC1)C(=O)NCc1c(C)cc(C)[nH]c1=O
Show InChI InChI=1S/C31H38N6O2/c1-6-22(5)37-18-20(3)29-25(30(38)34-17-26-19(2)13-21(4)35-31(26)39)14-24(15-27(29)37)23-7-8-28(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,22,32H,6,9-12,17H2,1-5H3,(H,34,38)(H,35,39)/t22-/m0/s1
Affinity DataKi:  0.5nMAssay Description:Inhibition of human EZH2 Y641N mutant assessed as H3K27me2 level after 30 mins by scintillation counting analysis in presence of [3H]-SAMMore data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase EZH2(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM172038(US10155002, Compound 44 | US10647700, Compound EPZ...)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C34H44N4O4/c1-5-38(29-10-14-41-15-11-29)32-20-28(27-8-6-26(7-9-27)22-37-12-16-42-17-13-37)19-30(25(32)4)33(39)35-21-31-23(2)18-24(3)36-34(31)40/h6-9,18-20,29H,5,10-17,21-22H2,1-4H3,(H,35,39)(H,36,40)
Affinity DataKi:  2.5nMAssay Description:Inhibition of wild-type human EZH2 by flash plate assayMore data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase EZH2(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50075071(CHEMBL3414619)
Show SMILES CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc2n(ncc12)C(C)C)-c1ccc(nc1)N1CCN(CC1)C(C)C
Show InChI InChI=1S/C33H43N7O2/c1-7-8-24-15-23(6)37-33(42)28(24)19-35-32(41)27-16-26(17-30-29(27)20-36-40(30)22(4)5)25-9-10-31(34-18-25)39-13-11-38(12-14-39)21(2)3/h9-10,15-18,20-22H,7-8,11-14,19H2,1-6H3,(H,35,41)(H,37,42)
Affinity DataKi:  4.60nMAssay Description:Competitive inhibition of EZH2 (unknown origin) using biotinylated-histone H3 (1 to 24) as substrate by Lineweaver-Burk plot analysis in presence of ...More data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase EZH2(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50075054(CHEMBL3414574)
Show SMILES CCC(CC)n1ccc2c(cc(cc12)C#N)C(=O)NCc1c(C)cc(C)[nH]c1=O
Show InChI InChI=1S/C23H26N4O2/c1-5-17(6-2)27-8-7-18-19(10-16(12-24)11-21(18)27)22(28)25-13-20-14(3)9-15(4)26-23(20)29/h7-11,17H,5-6,13H2,1-4H3,(H,25,28)(H,26,29)
Affinity DataKi:  13nMAssay Description:Inhibition of N-terminal FLAG tagged full-length human EZH2 expressed in baculovirus infected Sf9 cells using H3K27 as substrate in presence of SAMMore data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase EZH2(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50075051(CHEMBL3360855 | EPZ005687 | US10273223, Compound C...)
Show SMILES Cc1cc(C)c(CNC(=O)c2cc(cc3n(ncc23)C2CCCC2)-c2ccc(CN3CCOCC3)cc2)c(=O)[nH]1
Show InChI InChI=1S/C32H37N5O3/c1-21-15-22(2)35-32(39)28(21)18-33-31(38)27-16-25(17-30-29(27)19-34-37(30)26-5-3-4-6-26)24-9-7-23(8-10-24)20-36-11-13-40-14-12-36/h7-10,15-17,19,26H,3-6,11-14,18,20H2,1-2H3,(H,33,38)(H,35,39)
Affinity DataKi:  24nMAssay Description:Competitive inhibition of human EZH2 using SAM and histone H3 (16 to 30) as substrate preincubated for 30 mins followed by substrate addition measure...More data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase, H3 lysine-79 specific(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50396981(CHEMBL2171174)
Show SMILES CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCC[C@H](N)C(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C15H22N6O5S/c1-17-12-9-13(19-5-18-12)21(6-20-9)14-11(23)10(22)8(26-14)4-27-3-2-7(16)15(24)25/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H,24,25)(H,17,18,19)/t7-,8+,10+,11+,14+/m0/s1
Affinity DataKi:  290nMAssay Description:Competitive inhibition of human DOT1L (1 to 472) using oligo-nucleosome as substrate preincubated for 10 mins followed by substrate addition measured...More data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase, H3 lysine-79 specific(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50396023(CHEMBL2169919)
Show SMILES CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12
Show InChI InChI=1S/C28H41N7O4/c1-17(2)34(13-6-12-30-27(38)33-19-9-7-18(8-10-19)28(3,4)5)15-21-22(36)23(37)26(39-21)35-14-11-20-24(29)31-16-32-25(20)35/h7-11,14,16-17,21-23,26,36-37H,6,12-13,15H2,1-5H3,(H2,29,31,32)(H2,30,33,38)/t21-,22-,23-,26-/m1/s1
Affinity DataKi:  300nMAssay Description:Binding affinity to human DOT1L after 120 minsMore data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase EZH2(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50400783(CHEMBL1608462)
Show SMILES CC(C)n1ncc2c(cc(nc12)C1CC1)C(=O)NCc1c(C)cc(C)[nH]c1=O
Show InChI InChI=1S/C21H25N5O2/c1-11(2)26-19-17(10-23-26)15(8-18(25-19)14-5-6-14)20(27)22-9-16-12(3)7-13(4)24-21(16)28/h7-8,10-11,14H,5-6,9H2,1-4H3,(H,22,27)(H,24,28)
Affinity DataKi:  700nMAssay Description:Non-competitive inhibition of human EZH2 using [3H]-SAM as substrate in presence of H3K27AMore data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase EZH2(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50400783(CHEMBL1608462)
Show SMILES CC(C)n1ncc2c(cc(nc12)C1CC1)C(=O)NCc1c(C)cc(C)[nH]c1=O
Show InChI InChI=1S/C21H25N5O2/c1-11(2)26-19-17(10-23-26)15(8-18(25-19)14-5-6-14)20(27)22-9-16-12(3)7-13(4)24-21(16)28/h7-8,10-11,14H,5-6,9H2,1-4H3,(H,22,27)(H,24,28)
Affinity DataKi:  700nMAssay Description:Competitive inhibition of human EZH2 using H3K27A as substrate in presence of SAMMore data for this Ligand-Target Pair
TargetN-lysine methyltransferase KMT5A(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50051116(CHEMBL3318284)
Show SMILES CC(C)[C@H](O)[C@@H](C)[C@H](O)C[C@@H](O)CC=C(C)[C@H]1[C@H](\C=C(/C)C(O)=O)[C@H]2[C@@H](C)[C@H](O)C[C@@H](O)[C@@]2(C)C=C1C
Show InChI InChI=1S/C30H50O7/c1-15(2)28(35)20(7)23(32)12-21(31)10-9-16(3)26-18(5)14-30(8)25(34)13-24(33)19(6)27(30)22(26)11-17(4)29(36)37/h9,11,14-15,19-28,31-35H,10,12-13H2,1-8H3,(H,36,37)/b16-9+,17-11+/t19-,20-,21-,22-,23+,24+,25+,26+,27+,28-,30+/m0/s1
Affinity DataKi:  2.00E+3nMAssay Description:Competitive inhibition of SETD8 (unknown origin) using H4 (1 to 24) as substrate assessed as incorporation of [3H]-methyl group from [3H-Me]-SAM to p...More data for this Ligand-Target Pair
TargetProtein arginine N-methyltransferase 1 [11-371](Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50396981(CHEMBL2171174)
Show SMILES CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCC[C@H](N)C(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C15H22N6O5S/c1-17-12-9-13(19-5-18-12)21(6-20-9)14-11(23)10(22)8(26-14)4-27-3-2-7(16)15(24)25/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H,24,25)(H,17,18,19)/t7-,8+,10+,11+,14+/m0/s1
Affinity DataKi: >2.00E+4nMAssay Description:Competitive inhibition of PRMT1 (unknown origin) using histone-H4 as substrate preincubated for 10 mins followed by substrate addition measured after...More data for this Ligand-Target Pair
TargetHistone-arginine methyltransferase CARM1(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50396981(CHEMBL2171174)
Show SMILES CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCC[C@H](N)C(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C15H22N6O5S/c1-17-12-9-13(19-5-18-12)21(6-20-9)14-11(23)10(22)8(26-14)4-27-3-2-7(16)15(24)25/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H,24,25)(H,17,18,19)/t7-,8+,10+,11+,14+/m0/s1
Affinity DataKi: >2.00E+4nMAssay Description:Competitive inhibition of human CARM1 using oligo-nucleosome as substrate preincubated for 10 mins followed by substrate addition measured after 30 m...More data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase EHMT2(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50396981(CHEMBL2171174)
Show SMILES CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCC[C@H](N)C(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C15H22N6O5S/c1-17-12-9-13(19-5-18-12)21(6-20-9)14-11(23)10(22)8(26-14)4-27-3-2-7(16)15(24)25/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H,24,25)(H,17,18,19)/t7-,8+,10+,11+,14+/m0/s1
Affinity DataKi: >2.00E+4nMAssay Description:Competitive inhibition of G9a (unknown origin) using histone-H3 (1 to 21) as substrate preincubated for 10 mins followed by substrate addition measur...More data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase SUV39H1(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50396981(CHEMBL2171174)
Show SMILES CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCC[C@H](N)C(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C15H22N6O5S/c1-17-12-9-13(19-5-18-12)21(6-20-9)14-11(23)10(22)8(26-14)4-27-3-2-7(16)15(24)25/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H,24,25)(H,17,18,19)/t7-,8+,10+,11+,14+/m0/s1
Affinity DataKi: >2.00E+4nMAssay Description:Competitive inhibition of SUV39H1 (unknown origin) using histone-H3 (1 to 21) as substrate preincubated for 10 mins followed by substrate addition me...More data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase SETD7(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50075073(CHEMBL3414622)
Show SMILES Fc1cc(cc2CCNCc12)S(=O)(=O)N[C@H](Cc1cccc(c1)C(F)(F)F)C(=O)N1CCCC1
Show InChI InChI=1S/C23H25F4N3O3S/c24-20-13-18(12-16-6-7-28-14-19(16)20)34(32,33)29-21(22(31)30-8-1-2-9-30)11-15-4-3-5-17(10-15)23(25,26)27/h3-5,10,12-13,21,28-29H,1-2,6-9,11,14H2/t21-/m1/s1
Affinity DataIC50: 2nMAssay Description:Inhibition of full-length human SETD7 expressed in Escherichia coli BL21 (DE3) using biotinylated histone H3 (1 to 25) as substrate after 1 hr by Fla...More data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase, H3 lysine-79 specific(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50075098(CHEMBL3414626 | US10143704, Compound A2 | US944606...)
Show SMILES CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H]1C[C@H](CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1
Show InChI InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19+,22-,25-,26-,29-/m1/s1
Affinity DataIC50: 3nMAssay Description:Inhibition of DOT1L in human MV4-11 cells expressing MLL-AF4 assessed as reduction of H3K79me2 level after 4 days by ELISA methodMore data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase, H3 lysine-79 specific(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50075098(CHEMBL3414626 | US10143704, Compound A2 | US944606...)
Show SMILES CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H]1C[C@H](CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1
Show InChI InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19+,22-,25-,26-,29-/m1/s1
Affinity DataIC50: 3.5nMAssay Description:Inhibition of DOT1L in human MV4-11 cells expressing MLL-AF4 assessed as cell growth inhibition after 14 days by Guava Viacount assayMore data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase, H3 lysine-79 specific(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50443016(CHEMBL3087498)
Show SMILES CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(Br)c2c(N)ncnc12
Show InChI InChI=1S/C28H40BrN7O4/c1-16(2)35(12-6-11-31-27(39)34-18-9-7-17(8-10-18)28(3,4)5)14-20-22(37)23(38)26(40-20)36-13-19(29)21-24(30)32-15-33-25(21)36/h7-10,13,15-16,20,22-23,26,37-38H,6,11-12,14H2,1-5H3,(H2,30,32,33)(H2,31,34,39)/t20-,22-,23-,26-/m1/s1
Affinity DataIC50: 8.80nMAssay Description:Inhibition of DOT1L in human MCF10A cells assessed as reduction of H3K79 levelMore data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase EZH2(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50075071(CHEMBL3414619)
Show SMILES CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc2n(ncc12)C(C)C)-c1ccc(nc1)N1CCN(CC1)C(C)C
Show InChI InChI=1S/C33H43N7O2/c1-7-8-24-15-23(6)37-33(42)28(24)19-35-32(41)27-16-26(17-30-29(27)20-36-40(30)22(4)5)25-9-10-31(34-18-25)39-13-11-38(12-14-39)21(2)3/h9-10,15-18,20-22H,7-8,11-14,19H2,1-6H3,(H,35,41)(H,37,42)
Affinity DataIC50: 10nMAssay Description:Inhibition of EZH2 (unknown origin) using biotinylated-histone H3 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [...More data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase EZH2(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50075054(CHEMBL3414574)
Show SMILES CCC(CC)n1ccc2c(cc(cc12)C#N)C(=O)NCc1c(C)cc(C)[nH]c1=O
Show InChI InChI=1S/C23H26N4O2/c1-5-17(6-2)27-8-7-18-19(10-16(12-24)11-21(18)27)22(28)25-13-20-14(3)9-15(4)26-23(20)29/h7-11,17H,5-6,13H2,1-4H3,(H,25,28)(H,26,29)
Affinity DataIC50: 13nMAssay Description:Inhibition of N-terminal FLAG tagged human EZH2 Y641F mutant expressed in baculovirus infected Sf9 cells using H3K27 as substrate after 120 mins by m...More data for this Ligand-Target Pair
TargetN-lysine methyltransferase SMYD2(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50075102(CHEMBL3414623)
Show SMILES Cc1cn(CCN2CCN(CC2)c2ccccc2-c2cc(cc(c2)C(=O)NCCCN2CCCC2)C#N)c2ccccc12
Show InChI InChI=1S/C36H42N6O/c1-28-27-42(34-11-4-2-9-32(28)34)22-19-40-17-20-41(21-18-40)35-12-5-3-10-33(35)30-23-29(26-37)24-31(25-30)36(43)38-13-8-16-39-14-6-7-15-39/h2-5,9-12,23-25,27H,6-8,13-22H2,1H3,(H,38,43)
Affinity DataIC50: 15nMAssay Description:Inhibition of SMYD2 (unknown origin)More data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase EZH2(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50075054(CHEMBL3414574)
Show SMILES CCC(CC)n1ccc2c(cc(cc12)C#N)C(=O)NCc1c(C)cc(C)[nH]c1=O
Show InChI InChI=1S/C23H26N4O2/c1-5-17(6-2)27-8-7-18-19(10-16(12-24)11-21(18)27)22(28)25-13-20-14(3)9-15(4)26-23(20)29/h7-11,17H,5-6,13H2,1-4H3,(H,25,28)(H,26,29)
Affinity DataIC50: 15nMAssay Description:Inhibition of N-terminal FLAG tagged full-length human EZH2 expressed in baculovirus infected Sf9 cells using H3K27 as substrate after 120 mins by ma...More data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase EZH2(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50075074(CHEMBL3414629)
Show SMILES CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc2n(ncc12)C(C)C)-c1ccc(nc1)N1CCN(CC1)C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
Show InChI InChI=1S/C67H104N10O17S/c1-5-8-52-43-51(4)72-66(81)56(52)47-70-65(80)55-44-54(45-59-57(55)48-71-77(59)50(2)3)53-11-12-61(69-46-53)75-15-17-76(18-16-75)63(79)13-19-83-21-23-85-25-27-87-29-31-89-33-35-91-37-39-93-41-42-94-40-38-92-36-34-90-32-30-88-28-26-86-24-22-84-20-14-68-62(78)10-7-6-9-60-64-58(49-95-60)73-67(82)74-64/h11-12,43-46,48,50,58,60,64H,5-10,13-42,47,49H2,1-4H3,(H,68,78)(H,70,80)(H,72,81)(H2,73,74,82)/t58-,60-,64-/m0/s1
Affinity DataIC50: 17nMAssay Description:Inhibition of EZH2 (unknown origin) using biotinylated-histone H3 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [...More data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase EZH2(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50075072(CHEMBL3414620)
Show SMILES CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc2n(ncc12)C(C)C)-c1ccc(nc1)N1CCN(CCCCc2cn(CCN3C(=O)N(CC)C(=O)\C(=C\C=C\C=C4\N(CCC(=O)OCOC(C)=O)c5ccc(cc5C4(C)C)C(=O)OCOC(C)=O)C3=O)nn2)CC1
Show InChI InChI=1S/C68H81N13O13/c1-10-16-47-33-44(5)72-63(86)54(47)38-70-62(85)53-34-50(36-58-55(53)39-71-81(58)43(3)4)49-21-23-60(69-37-49)76-29-27-75(28-30-76)25-15-14-17-51-40-77(74-73-51)31-32-80-65(88)52(64(87)78(11-2)67(80)90)18-12-13-19-59-68(8,9)56-35-48(66(89)94-42-92-46(7)83)20-22-57(56)79(59)26-24-61(84)93-41-91-45(6)82/h12-13,18-23,33-37,39-40,43H,10-11,14-17,24-32,38,41-42H2,1-9H3,(H,70,85)(H,72,86)/b13-12+,52-18-,59-19+
Affinity DataIC50: 21nMAssay Description:Inhibition of EZH2 (unknown origin) using biotinylated-histone H3 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [...More data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase, H3 lysine-79 specific(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50443025(CHEMBL3087638)
Show SMILES N[C@@H](CCCN(CCI)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C17H26IN7O5/c18-3-5-24(4-1-2-9(19)17(28)29)6-10-12(26)13(27)16(30-10)25-8-23-11-14(20)21-7-22-15(11)25/h7-10,12-13,16,26-27H,1-6,19H2,(H,28,29)(H2,20,21,22)/t9-,10+,12+,13+,16+/m0/s1
Affinity DataIC50: 38nMAssay Description:Inhibition of human DOT1L (1 to 472) using [3H]-SAM/oligo-nucleosome as substrate preincubated for 10 mins followed by substrate addition measured af...More data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase EZH2(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50075051(CHEMBL3360855 | EPZ005687 | US10273223, Compound C...)
Show SMILES Cc1cc(C)c(CNC(=O)c2cc(cc3n(ncc23)C2CCCC2)-c2ccc(CN3CCOCC3)cc2)c(=O)[nH]1
Show InChI InChI=1S/C32H37N5O3/c1-21-15-22(2)35-32(39)28(21)18-33-31(38)27-16-25(17-30-29(27)19-34-37(30)26-5-3-4-6-26)24-9-7-23(8-10-24)20-36-11-13-40-14-12-36/h7-10,15-17,19,26H,3-6,11-14,18,20H2,1-2H3,(H,33,38)(H,35,39)
Affinity DataIC50: 80nMAssay Description:Inhibition of wild-type EZH2 in human OCI-LY19 cells assessed as reduction of H3K27me3 level after 96 hrs by ELISA assayMore data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase, H3 lysine-79 specific(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50396023(CHEMBL2169919)
Show SMILES CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12
Show InChI InChI=1S/C28H41N7O4/c1-17(2)34(13-6-12-30-27(38)33-19-9-7-18(8-10-19)28(3,4)5)15-21-22(36)23(37)26(39-21)35-14-11-20-24(29)31-16-32-25(20)35/h7-11,14,16-17,21-23,26,36-37H,6,12-13,15H2,1-5H3,(H2,29,31,32)(H2,30,33,38)/t21-,22-,23-,26-/m1/s1
Affinity DataIC50: 84nMAssay Description:Inhibition of DOT1L in human MCF10A cells assessed as reduction of H3K79 levelMore data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase EHMT1(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50396024(CHEMBL1232453)
Show SMILES COc1cc2c(NC3CCN(CCCCCN)CC3)nc(NCCCN(C)C)nc2cc1OCCCCCN
Show InChI InChI=1S/C29H52N8O2/c1-36(2)16-10-15-32-29-34-25-22-27(39-20-9-5-7-14-31)26(38-3)21-24(25)28(35-29)33-23-11-18-37(19-12-23)17-8-4-6-13-30/h21-23H,4-20,30-31H2,1-3H3,(H2,32,33,34,35)
Affinity DataIC50: 100nMAssay Description:Inhibition of recombinant human GLP (951 to 1235) using Histone H3 peptide (1 to 15) as substrate preincubated on ice for 10 mins followed by 5 mins ...More data for this Ligand-Target Pair
TargetN-lysine methyltransferase SMYD2(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50396022(CHEMBL2169920)
Show SMILES Oc1ccc(CCNCCN(C2CCCCC2)C(=O)CCNCCc2ccc(Cl)c(Cl)c2)c2OCC(=O)Nc12
Show InChI InChI=1S/C29H38Cl2N4O4/c30-23-8-6-20(18-24(23)31)10-13-32-15-12-27(38)35(22-4-2-1-3-5-22)17-16-33-14-11-21-7-9-25(36)28-29(21)39-19-26(37)34-28/h6-9,18,22,32-33,36H,1-5,10-17,19H2,(H,34,37)
Affinity DataIC50: 120nMAssay Description:Inhibition of recombinant human full-length SMYD2 (1 to 433) using biotin-aminohexanoyl GSRAHSSHLKSKKGQSTSRH as substrate after 75 mins by AlphaScree...More data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase EZH2(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50075071(CHEMBL3414619)
Show SMILES CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc2n(ncc12)C(C)C)-c1ccc(nc1)N1CCN(CC1)C(C)C
Show InChI InChI=1S/C33H43N7O2/c1-7-8-24-15-23(6)37-33(42)28(24)19-35-32(41)27-16-26(17-30-29(27)20-36-40(30)22(4)5)25-9-10-31(34-18-25)39-13-11-38(12-14-39)21(2)3/h9-10,15-18,20-22H,7-8,11-14,19H2,1-6H3,(H,35,41)(H,37,42)
Affinity DataIC50: 124nMAssay Description:Inhibition of EZH2 in human MCF10A cells assessed as reduction of H3K27me3 level after 72 hrs by Western blot analysisMore data for this Ligand-Target Pair
TargetN-lysine methyltransferase KMT5A(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50106497(6-Chloro-7-(2-morpholin-4-yl-ethylamino)-quinoline...)
Show SMILES Oc1c(Cl)c(N=CCN2CCOCC2)c(O)c2ncccc12
Show InChI InChI=1S/C15H16ClN3O3/c16-11-13(18-4-5-19-6-8-22-9-7-19)15(21)12-10(14(11)20)2-1-3-17-12/h1-4,20-21H,5-9H2
Affinity DataIC50: 210nMAssay Description:Inhibition of N-terminal His6-tagged human SETD8 (191 to 352) assessed as incorporation of [3H]-methyl group from [3H-Me]-SAM to biotinylated H4K20 p...More data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase, H3 lysine-79 specific(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50396023(CHEMBL2169919)
Show SMILES CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12
Show InChI InChI=1S/C28H41N7O4/c1-17(2)34(13-6-12-30-27(38)33-19-9-7-18(8-10-19)28(3,4)5)15-21-22(36)23(37)26(39-21)35-14-11-20-24(29)31-16-32-25(20)35/h7-11,14,16-17,21-23,26,36-37H,6,12-13,15H2,1-5H3,(H2,29,31,32)(H2,30,33,38)/t21-,22-,23-,26-/m1/s1
Affinity DataIC50: 400nMAssay Description:Inhibition of recombinant human DOT1L (1 to 416) using [3H]-SAM, SAM and nucleosome as substrate assessed as incorporation of radioactivity into nucl...More data for this Ligand-Target Pair
TargetN-lysine methyltransferase KMT5A(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50075100(CHEMBL3414625)
Show SMILES Cc1nc2c(s1)C(=O)C\C(=N/c1ccc(C)cc1)C2=O
Show InChI InChI=1S/C15H12N2O2S/c1-8-3-5-10(6-4-8)17-11-7-12(18)15-13(14(11)19)16-9(2)20-15/h3-6H,7H2,1-2H3/b17-11+
Affinity DataIC50: 500nMAssay Description:Inhibition of N-terminal His6-tagged human SETD8 (191 to 352) assessed as incorporation of [3H]-methyl group from [3H-Me]-SAM to biotinylated H4K20 p...More data for this Ligand-Target Pair
TargetN-lysine methyltransferase SMYD2(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50075102(CHEMBL3414623)
Show SMILES Cc1cn(CCN2CCN(CC2)c2ccccc2-c2cc(cc(c2)C(=O)NCCCN2CCCC2)C#N)c2ccccc12
Show InChI InChI=1S/C36H42N6O/c1-28-27-42(34-11-4-2-9-32(28)34)22-19-40-17-20-41(21-18-40)35-12-5-3-10-33(35)30-23-29(26-37)24-31(25-30)36(43)38-13-8-16-39-14-6-7-15-39/h2-5,9-12,23-25,27H,6-8,13-22H2,1H3,(H,38,43)
Affinity DataIC50: 600nMAssay Description:Inhibition of SMYD2 in human KYSE-150 cells assessed as reduction of monomethylation of p53 K370 by sandwich ELISA methodMore data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase EZH2(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50075053(CHEMBL3414618)
Show SMILES CC(C)n1ncc2c(cc(nc12)-c1ccc2OCCOc2c1)C(=O)NCc1c(C)cc(C)[nH]c1=O
Show InChI InChI=1S/C26H27N5O4/c1-14(2)31-24-20(13-28-31)18(25(32)27-12-19-15(3)9-16(4)29-26(19)33)11-21(30-24)17-5-6-22-23(10-17)35-8-7-34-22/h5-6,9-11,13-14H,7-8,12H2,1-4H3,(H,27,32)(H,29,33)
Affinity DataIC50: 620nMAssay Description:Inhibition of human EZH2 using SAM and histone H3 (16 to 30) as substrate preincubated for 30 mins followed by substrate addition measured after 90 m...More data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase EHMT1(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50300028(CHEMBL569864 | N-(1-benzylpiperidin-4-yl)-6,7-dime...)
Show SMILES COc1cc2nc(nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC)N1CCCN(C)CC1
Show InChI InChI=1S/C28H38N6O2/c1-32-12-7-13-34(17-16-32)28-30-24-19-26(36-3)25(35-2)18-23(24)27(31-28)29-22-10-14-33(15-11-22)20-21-8-5-4-6-9-21/h4-6,8-9,18-19,22H,7,10-17,20H2,1-3H3,(H,29,30,31)
Affinity DataIC50: 700nMAssay Description:Inhibition of N-terminal hexahistidine-tagged SET domain of human GLP (951 to 1235) expressed in Escherichia coli BL21 (DE3) using Histone H3 peptide...More data for this Ligand-Target Pair
TargetN-lysine methyltransferase KMT5A(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50075099(CHEMBL580421 | TCMDC-124224)
Show SMILES CC1(C)C(=O)N=C2C1=C(O)C(=O)c1ccccc21
Show InChI InChI=1S/C14H11NO3/c1-14(2)9-10(15-13(14)18)7-5-3-4-6-8(7)11(16)12(9)17/h3-6,17H,1-2H3
Affinity DataIC50: 700nMAssay Description:Inhibition of N-terminal His6-tagged human SETD8 (191 to 352) assessed as incorporation of [3H]-methyl group from [3H-Me]-SAM to biotinylated H4K20 p...More data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase SETD2(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50075101(CHEMBL3414624)
Show SMILES CCCN[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C18H29N7O5/c1-2-5-21-9(3-4-10(19)18(28)29)6-11-13(26)14(27)17(30-11)25-8-24-12-15(20)22-7-23-16(12)25/h7-11,13-14,17,21,26-27H,2-6,19H2,1H3,(H,28,29)(H2,20,22,23)/t9-,10-,11+,13+,14+,17+/m0/s1
Affinity DataIC50: 800nMAssay Description:Inhibition of human SETD2 (1347 to 1711) using histamine H3 (20 to 50) as substrate assessed as transfer of [3H]-Me of [3H-Me]-SAM to peptide substra...More data for this Ligand-Target Pair
TargetProtein arginine N-methyltransferase 3 [N508S](Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50427768(CHEMBL2325441)
Show SMILES O=C(NCCC1=CCCCC1)Nc1ccc2nnsc2c1
Show InChI InChI=1S/C15H18N4OS/c20-15(16-9-8-11-4-2-1-3-5-11)17-12-6-7-13-14(10-12)21-19-18-13/h4,6-7,10H,1-3,5,8-9H2,(H2,16,17,20)
Affinity DataIC50: 1.60E+3nMAssay Description:Inhibition of recombinant human PRMT3 (211 to 531) using histone-4 (1 to 24) as substrate by S-adenosylhomocysteine hydrolase-coupled assayMore data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase EHMT2(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50300028(CHEMBL569864 | N-(1-benzylpiperidin-4-yl)-6,7-dime...)
Show SMILES COc1cc2nc(nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC)N1CCCN(C)CC1
Show InChI InChI=1S/C28H38N6O2/c1-32-12-7-13-34(17-16-32)28-30-24-19-26(36-3)25(35-2)18-23(24)27(31-28)29-22-10-14-33(15-11-22)20-21-8-5-4-6-9-21/h4-6,8-9,18-19,22H,7,10-17,20H2,1-3H3,(H,29,30,31)
Affinity DataIC50: 1.70E+3nMAssay Description:Inhibition of G9a (685 to 1000) (unknown origin) assessed as H3K9me2 level by mass spectrophotometric analysisMore data for this Ligand-Target Pair
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