Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for entry = 1689   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM335705 (5-(Ethyl(tetrahydro-2H-pyran-4- yl)amino)-4-methyl...) Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c3ccccc3c(C)[nH]c2=O)c1C)-c1ccc(CN2CCOCC2)cc1 Show InChI InChI=1S/C37H44N4O4/c1-4-41(30-13-17-44-18-14-30)35-22-29(28-11-9-27(10-12-28)24-40-15-19-45-20-16-40)21-33(25(35)2)36(42)38-23-34-32-8-6-5-7-31(32)26(3)39-37(34)43/h5-12,21-22,30H,4,13-20,23-24H2,1-3H3,(H,38,42)(H,39,43)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<50	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description The effectiveness of compounds of the present invention as inhibitors of hitone methyl transferases can be readily tested by assays known to those sk...				US Patent US9738630 (2017) BindingDB Entry DOI: 10.7270/Q23X88R2
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM335708 (5-(Ethyl(tetrahydro-2H-pyran-4- yl)amino)-N-((6-me...) Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c3cc(OC)ccc3c(C)[nH]c2=O)c1C)-c1ccc(CN2CCOCC2)cc1 Show InChI InChI=1S/C38H46N4O5/c1-5-42(30-12-16-46-17-13-30)36-21-29(28-8-6-27(7-9-28)24-41-14-18-47-19-15-41)20-33(25(36)2)37(43)39-23-35-34-22-31(45-4)10-11-32(34)26(3)40-38(35)44/h6-11,20-22,30H,5,12-19,23-24H2,1-4H3,(H,39,43)(H,40,44)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<5.00E+3	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description The effectiveness of compounds of the present invention as inhibitors of hitone methyl transferases can be readily tested by assays known to those sk...				US Patent US9738630 (2017) BindingDB Entry DOI: 10.7270/Q23X88R2
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM335707 (N-((6,7-Dimethoxy-1-methyl-3- oxo-2,3-dihydroisoqu...) Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c3cc(OC)c(OC)cc3c(C)[nH]c2=O)c1C)-c1ccc(CN2CCOCC2)cc1 Show InChI InChI=1S/C39H48N4O6/c1-6-43(30-11-15-48-16-12-30)35-20-29(28-9-7-27(8-10-28)24-42-13-17-49-18-14-42)19-31(25(35)2)38(44)40-23-34-33-22-37(47-5)36(46-4)21-32(33)26(3)41-39(34)45/h7-10,19-22,30H,6,11-18,23-24H2,1-5H3,(H,40,44)(H,41,45)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<5.00E+3	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description The effectiveness of compounds of the present invention as inhibitors of hitone methyl transferases can be readily tested by assays known to those sk...				US Patent US9738630 (2017) BindingDB Entry DOI: 10.7270/Q23X88R2
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM335709 (5-(Ethyl(tetrahydro-2H-pyran-4- yl)amino)-N-((5-fl...) Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCC2C(=O)NC(C)c3cccc(F)c23)c1C)-c1ccc(CN2CCOCC2)cc1 Show InChI InChI=1S/C37H45FN4O4/c1-4-42(29-12-16-45-17-13-29)34-21-28(27-10-8-26(9-11-27)23-41-14-18-46-19-15-41)20-31(24(34)2)36(43)39-22-32-35-30(6-5-7-33(35)38)25(3)40-37(32)44/h5-11,20-21,25,29,32H,4,12-19,22-23H2,1-3H3,(H,39,43)(H,40,44)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<5.00E+3	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description The effectiveness of compounds of the present invention as inhibitors of hitone methyl transferases can be readily tested by assays known to those sk...				US Patent US9738630 (2017) BindingDB Entry DOI: 10.7270/Q23X88R2
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM335711 (5-(Ethyl(tetrahydro-2H-pyran-4- yl)amino)-N-((5-fl...) Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c3c(F)cccc3c(C)[nH]c2=O)c1C)-c1ccc(CN2CCOCC2)cc1 Show InChI InChI=1S/C37H43FN4O4/c1-4-42(29-12-16-45-17-13-29)34-21-28(27-10-8-26(9-11-27)23-41-14-18-46-19-15-41)20-31(24(34)2)36(43)39-22-32-35-30(6-5-7-33(35)38)25(3)40-37(32)44/h5-11,20-21,29H,4,12-19,22-23H2,1-3H3,(H,39,43)(H,40,44)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<50	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description The effectiveness of compounds of the present invention as inhibitors of hitone methyl transferases can be readily tested by assays known to those sk...				US Patent US9738630 (2017) BindingDB Entry DOI: 10.7270/Q23X88R2
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM335712 (5-(Ethyl(tetrahydro-2H-pyran-4- yl)amino)-4-methyl...) Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c3CCCCc3c(C)[nH]c2=O)c1C)-c1ccc(CN2CCOCC2)cc1 Show InChI InChI=1S/C37H48N4O4/c1-4-41(30-13-17-44-18-14-30)35-22-29(28-11-9-27(10-12-28)24-40-15-19-45-20-16-40)21-33(25(35)2)36(42)38-23-34-32-8-6-5-7-31(32)26(3)39-37(34)43/h9-12,21-22,30H,4-8,13-20,23-24H2,1-3H3,(H,38,42)(H,39,43)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<500	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description The effectiveness of compounds of the present invention as inhibitors of hitone methyl transferases can be readily tested by assays known to those sk...				US Patent US9738630 (2017) BindingDB Entry DOI: 10.7270/Q23X88R2
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM335713 (4'-((1,1-Dioxidothiomorpholino) methyl)-5-(ethyl(t...) Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c3CCCCc3c(C)[nH]c2=O)c1C)-c1ccc(CN2CCS(=O)(=O)CC2)cc1 Show InChI InChI=1S/C37H48N4O5S/c1-4-41(30-13-17-46-18-14-30)35-22-29(28-11-9-27(10-12-28)24-40-15-19-47(44,45)20-16-40)21-33(25(35)2)36(42)38-23-34-32-8-6-5-7-31(32)26(3)39-37(34)43/h9-12,21-22,30H,4-8,13-20,23-24H2,1-3H3,(H,38,42)(H,39,43)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<500	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description The effectiveness of compounds of the present invention as inhibitors of hitone methyl transferases can be readily tested by assays known to those sk...				US Patent US9738630 (2017) BindingDB Entry DOI: 10.7270/Q23X88R2
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM335714 (US9738630, Example 9 | tert-Butyl 4-(5-(1-(sec-but...) Show SMILES CCC(C)n1cc(C)c2c(cc(cc12)-c1ccc(nc1)N1CCN(CC1)C(=O)OC(C)(C)C)C(=O)NCc1c2ccccc2c(C)[nH]c1=O Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<5.00E+3	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description The effectiveness of compounds of the present invention as inhibitors of hitone methyl transferases can be readily tested by assays known to those sk...				US Patent US9738630 (2017) BindingDB Entry DOI: 10.7270/Q23X88R2
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM335715 (1-(sec-Butyl)-3-methyl-N-((1- methyl-3-oxo-2,3- di...) Show SMILES CCC(C)n1cc(C)c2c(cc(cc12)-c1ccc(nc1)N1CCNCC1)C(=O)NCc1c2ccccc2c(C)[nH]c1=O Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<500	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description The effectiveness of compounds of the present invention as inhibitors of hitone methyl transferases can be readily tested by assays known to those sk...				US Patent US9738630 (2017) BindingDB Entry DOI: 10.7270/Q23X88R2
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM335716 (N-((6,8-Difluoro-1-methyl-3-oxo- 2,3-dihydroisoqui...) Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c3cc(F)cc(F)c3c(C)[nH]c2=O)c1C)-c1ccc(CN2CCOCC2)cc1 Show InChI InChI=1S/C37H42F2N4O4/c1-4-43(29-9-13-46-14-10-29)34-18-27(26-7-5-25(6-8-26)22-42-11-15-47-16-12-42)17-30(23(34)2)36(44)40-21-32-31-19-28(38)20-33(39)35(31)24(3)41-37(32)45/h5-8,17-20,29H,4,9-16,21-22H2,1-3H3,(H,40,44)(H,41,45)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<5.00E+3	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description The effectiveness of compounds of the present invention as inhibitors of hitone methyl transferases can be readily tested by assays known to those sk...				US Patent US9738630 (2017) BindingDB Entry DOI: 10.7270/Q23X88R2
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM335717 (5-(Ethyl(tetrahydro-2H-pyran-4- yl)amino)-N-((8-fl...) Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c3cccc(F)c3c(C)[nH]c2=O)c1C)-c1ccc(CN2CCOCC2)cc1 Show InChI InChI=1S/C37H43FN4O4/c1-4-42(29-12-16-45-17-13-29)34-21-28(27-10-8-26(9-11-27)23-41-14-18-46-19-15-41)20-31(24(34)2)36(43)39-22-32-30-6-5-7-33(38)35(30)25(3)40-37(32)44/h5-11,20-21,29H,4,12-19,22-23H2,1-3H3,(H,39,43)(H,40,44)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<5.00E+3	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description The effectiveness of compounds of the present invention as inhibitors of hitone methyl transferases can be readily tested by assays known to those sk...				US Patent US9738630 (2017) BindingDB Entry DOI: 10.7270/Q23X88R2
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM335706 (5-(Ethyl(tetrahydro-2H-pyran-4- yl)amino)-N-((7-fl...) Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c3ccc(F)cc3c(C)[nH]c2=O)c1C)-c1ccc(CN2CCOCC2)cc1 Show InChI InChI=1S/C37H43FN4O4/c1-4-42(30-11-15-45-16-12-30)35-20-28(27-7-5-26(6-8-27)23-41-13-17-46-18-14-41)19-32(24(35)2)36(43)39-22-34-31-10-9-29(38)21-33(31)25(3)40-37(34)44/h5-10,19-21,30H,4,11-18,22-23H2,1-3H3,(H,39,43)(H,40,44)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<500	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description The effectiveness of compounds of the present invention as inhibitors of hitone methyl transferases can be readily tested by assays known to those sk...				US Patent US9738630 (2017) BindingDB Entry DOI: 10.7270/Q23X88R2
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM335719 (5-(Ethyl(tetrahydro-2H-pyran-4- yl)amino)-N-((1-et...) Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c3ccccc3c(CC)[nH]c2=O)c1C)-c1ccc(CN2CCOCC2)cc1 Show InChI InChI=1S/C38H46N4O4/c1-4-35-32-9-7-6-8-31(32)34(38(44)40-35)24-39-37(43)33-22-29(23-36(26(33)3)42(5-2)30-14-18-45-19-15-30)28-12-10-27(11-13-28)25-41-16-20-46-21-17-41/h6-13,22-23,30H,4-5,14-21,24-25H2,1-3H3,(H,39,43)(H,40,44)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<500	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description The effectiveness of compounds of the present invention as inhibitors of hitone methyl transferases can be readily tested by assays known to those sk...				US Patent US9738630 (2017) BindingDB Entry DOI: 10.7270/Q23X88R2
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM335720 (5-(Ethyl(tetrahydro-2H-pyran-4- yl)amino)-N-((1-et...) Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c3ccc(F)cc3c(CC)[nH]c2=O)c1C)-c1ccc(CN2CCOCC2)cc1 Show InChI InChI=1S/C38H45FN4O4/c1-4-35-33-22-29(39)10-11-31(33)34(38(45)41-35)23-40-37(44)32-20-28(21-36(25(32)3)43(5-2)30-12-16-46-17-13-30)27-8-6-26(7-9-27)24-42-14-18-47-19-15-42/h6-11,20-22,30H,4-5,12-19,23-24H2,1-3H3,(H,40,44)(H,41,45)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<50	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description The effectiveness of compounds of the present invention as inhibitors of hitone methyl transferases can be readily tested by assays known to those sk...				US Patent US9738630 (2017) BindingDB Entry DOI: 10.7270/Q23X88R2
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM335722 (N-((1,7-Dimethyl-3-oxo-2,3- dihydroisoquinolin-4-y...) Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c3ccc(C)cc3c(C)[nH]c2=O)c1C)-c1ccc(CN2CCOCC2)cc1 Show InChI InChI=1S/C38H46N4O4/c1-5-42(31-12-16-45-17-13-31)36-22-30(29-9-7-28(8-10-29)24-41-14-18-46-19-15-41)21-33(26(36)3)37(43)39-23-35-32-11-6-25(2)20-34(32)27(4)40-38(35)44/h6-11,20-22,31H,5,12-19,23-24H2,1-4H3,(H,39,43)(H,40,44)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<50	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description The effectiveness of compounds of the present invention as inhibitors of hitone methyl transferases can be readily tested by assays known to those sk...				US Patent US9738630 (2017) BindingDB Entry DOI: 10.7270/Q23X88R2
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM335723 (2,2-Dimethyl-N-((1-methyl-3- oxo-2,3-dihydroisoqui...) Show SMILES Cc1[nH]c(=O)c(CNC(=O)c2cc3CC(C)(C)Oc3c(c2)-c2ccc(nc2)N2CCNCC2)c2ccccc12 Show InChI InChI=1S/C31H33N5O3/c1-19-23-6-4-5-7-24(23)26(30(38)35-19)18-34-29(37)21-14-22-16-31(2,3)39-28(22)25(15-21)20-8-9-27(33-17-20)36-12-10-32-11-13-36/h4-9,14-15,17,32H,10-13,16,18H2,1-3H3,(H,34,37)(H,35,38)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<5.00E+3	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description The effectiveness of compounds of the present invention as inhibitors of hitone methyl transferases can be readily tested by assays known to those sk...				US Patent US9738630 (2017) BindingDB Entry DOI: 10.7270/Q23X88R2
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (Homo sapiens (Human))	BDBM335706 (5-(Ethyl(tetrahydro-2H-pyran-4- yl)amino)-N-((7-fl...) Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c3ccc(F)cc3c(C)[nH]c2=O)c1C)-c1ccc(CN2CCOCC2)cc1 Show InChI InChI=1S/C37H43FN4O4/c1-4-42(30-11-15-45-16-12-30)35-20-28(27-7-5-26(6-8-27)23-41-13-17-46-18-14-41)19-32(24(35)2)36(43)39-22-34-31-10-9-29(38)21-33(31)25(3)40-37(34)44/h5-10,19-21,30H,4,11-18,22-23H2,1-3H3,(H,39,43)(H,40,44)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	<50	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description The effectiveness of compounds of the present invention as inhibitors of hitone methyl transferases can be readily tested by assays known to those sk...				US Patent US9738630 (2017) BindingDB Entry DOI: 10.7270/Q23X88R2
					More data for this Ligand-Target Pair