Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for entry = 6304   

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, H3 lysine-79 specific (Homo sapiens (Human))	BDBM121392 (US8722877, 17) Show SMILES CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)CC1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12 |r| 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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	8.0	25
Epizyme, Inc. US Patent					Assay Description Compound was serially diluted 3 fold in DMSO for 10 points and 1 μl was plated in a 384 well microtiter plate. Positive control (100% inhibition...				US Patent US8722877 (2014) BindingDB Entry DOI: 10.7270/Q2X63KKV
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific (Homo sapiens (Human))	BDBM121391 (US8722877, 9) Show SMILES CN(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)CC1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12 |r| Show InChI InChI=1S/C26H37N7O4/c1-26(2,3)16-6-8-17(9-7-16)31-25(36)28-11-5-12-32(4)14-19-20(34)21(35)24(37-19)33-13-10-18-22(27)29-15-30-23(18)33/h6-10,13,15,19-21,24,34-35H,5,11-12,14H2,1-4H3,(H2,27,29,30)(H2,28,31,36)/t19?,20-,21-,24-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	8.0	25
Epizyme, Inc. US Patent					Assay Description Compound was serially diluted 3 fold in DMSO for 10 points and 1 μl was plated in a 384 well microtiter plate. Positive control (100% inhibition...				US Patent US8722877 (2014) BindingDB Entry DOI: 10.7270/Q2X63KKV
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific (Homo sapiens (Human))	BDBM121393 (US8722877, 18) Show SMILES CC(C)N(CCCNC(=O)Nc1nc2ccc(cc2[nH]1)C(C)(C)C)CC1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12 |r| Show InChI InChI=1S/C29H41N9O4/c1-16(2)37(14-21-22(39)23(40)26(42-21)38-12-9-18-24(30)32-15-33-25(18)38)11-6-10-31-28(41)36-27-34-19-8-7-17(29(3,4)5)13-20(19)35-27/h7-9,12-13,15-16,21-23,26,39-40H,6,10-11,14H2,1-5H3,(H2,30,32,33)(H3,31,34,35,36,41)/t21?,22-,23-,26-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	8.0	25
Epizyme, Inc. US Patent					Assay Description Compound was serially diluted 3 fold in DMSO for 10 points and 1 μl was plated in a 384 well microtiter plate. Positive control (100% inhibition...				US Patent US8722877 (2014) BindingDB Entry DOI: 10.7270/Q2X63KKV
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific (Homo sapiens (Human))	BDBM121394 (US8722877, 20) Show SMILES CC(C)(C)c1ccc(NC(=O)NCCCNC[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)n2ccc3c(N)ncnc23)cc1 |r| Show InChI InChI=1S/C25H35N7O4/c1-25(2,3)15-5-7-16(8-6-15)31-24(35)28-11-4-10-27-13-18-19(33)20(34)23(36-18)32-12-9-17-21(26)29-14-30-22(17)32/h5-9,12,14,18-20,23,27,33-34H,4,10-11,13H2,1-3H3,(H2,26,29,30)(H2,28,31,35)/t18-,19-,20-,23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	8.0	25
Epizyme, Inc. US Patent					Assay Description Compound was serially diluted 3 fold in DMSO for 10 points and 1 μl was plated in a 384 well microtiter plate. Positive control (100% inhibition...				US Patent US8722877 (2014) BindingDB Entry DOI: 10.7270/Q2X63KKV
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific (Homo sapiens (Human))	BDBM121395 (US8722877, 21) Show SMILES CC(=O)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n1ccc2c(N)ncnc12 |r| Show InChI InChI=1S/C27H37N7O5/c1-16(35)33(12-5-11-29-26(38)32-18-8-6-17(7-9-18)27(2,3)4)14-20-21(36)22(37)25(39-20)34-13-10-19-23(28)30-15-31-24(19)34/h6-10,13,15,20-22,25,36-37H,5,11-12,14H2,1-4H3,(H2,28,30,31)(H2,29,32,38)/t20-,21-,22-,25-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	8.0	25
Epizyme, Inc. US Patent					Assay Description Compound was serially diluted 3 fold in DMSO for 10 points and 1 μl was plated in a 384 well microtiter plate. Positive control (100% inhibition...				US Patent US8722877 (2014) BindingDB Entry DOI: 10.7270/Q2X63KKV
					More data for this Ligand-Target Pair