Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with all data for entry = 50000885   

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))	BDBM50262961 (CHEMBL4075482) Show SMILES [H][C@@]1(O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@H](C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C(C)C |r| Show InChI InChI=1S/C28H42N8O4/c1-16(2)35(13-7-12-30-27(39)34-19-10-8-18(9-11-19)28(4,5)6)17(3)23-21(37)22(38)26(40-23)36-15-33-20-24(29)31-14-32-25(20)36/h8-11,14-17,21-23,26,37-38H,7,12-13H2,1-6H3,(H2,29,31,32)(H2,30,34,39)/t17-,21-,22+,23+,26+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.30	n/a	n/a	n/a	n/a	n/a	n/a
Key Laboratory of Structure-Based Drug Design and Discovery of Ministry of Education, Shenyang Pharmaceutical University, 103 Wenhua Lu, Shenyang 110016, PR China; State Key Laboratory of Drug Resear Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal GST-tagged DOT1L (2 to 416 residues) expressed in Escherichia coli assessed as reduction in histone H3 lys...				Bioorg Med Chem Lett 27: 4960-4963 (2017) Article DOI: 10.1016/j.bmcl.2017.10.019 BindingDB Entry DOI: 10.7270/Q2PC34VM
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific (Homo sapiens (Human))	BDBM50075098 (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 |r,wU:24.27,22.24,10.11,8.8,wD:5.4,7.12,(-.55,4.43,;-1.02,5.57,;-2.24,5.73,;-.08,6.8,;1.45,6.59,;2.04,5.17,;1.23,3.86,;2.24,2.7,;3.65,3.27,;4.7,2.61,;3.54,4.8,;4.48,5.6,;1.76,1.24,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.56,;-1.03,-2.79,;-2.38,-.77,;-2.38,.77,;-1.03,1.56,;.3,.77,;-.67,8.22,;-.05,9.59,;-1.48,10.19,;-2.06,11.61,;-1.11,12.83,;-1.7,14.26,;-.89,15.53,;-1.87,16.71,;-1.63,18.24,;-2.86,19.2,;-4.29,18.63,;-4.52,17.09,;-3.29,16.14,;-3.19,14.61,;-2.65,20.73,;-1.51,21.19,;-3.62,21.48,;-2.48,21.95,;-2.07,8.77,)| 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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	7.80	n/a	n/a	n/a	n/a	n/a	n/a
Key Laboratory of Structure-Based Drug Design and Discovery of Ministry of Education, Shenyang Pharmaceutical University, 103 Wenhua Lu, Shenyang 110016, PR China; State Key Laboratory of Drug Resear Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal GST-tagged DOT1L (2 to 416 residues) expressed in Escherichia coli assessed as reduction in histone H3 lys...				Bioorg Med Chem Lett 27: 4960-4963 (2017) Article DOI: 10.1016/j.bmcl.2017.10.019 BindingDB Entry DOI: 10.7270/Q2PC34VM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone-lysine N-methyltransferase, H3 lysine-79 specific (Homo sapiens (Human))	BDBM244791 (US9446064, A3) 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 |r,wU:22.24,5.4,7.12,wD:24.27,10.11,8.8,(-3.22,.18,;-1.89,.95,;-1.89,2.49,;-.55,.18,;.78,.95,;2.11,.18,;3.36,1.09,;4.61,.18,;4.13,-1.28,;4.9,-2.61,;2.59,-1.28,;1.82,-2.61,;5.38,1.52,;4.47,2.76,;5.38,4.01,;6.84,3.53,;8.17,4.3,;8.17,5.84,;9.51,3.53,;9.51,1.99,;8.17,1.22,;6.84,1.99,;-.55,-1.36,;.54,-2.44,;-.55,-3.53,;-.55,-5.07,;-1.89,-5.84,;-3.22,-5.07,;-3.24,-3.61,;-4.89,-3.22,;-5.66,-1.89,;-7.2,-1.89,;-7.97,-3.22,;-7.2,-4.56,;-5.66,-4.56,;-4.63,-5.7,;-7.97,-.55,;-8.74,.78,;-9.51,-.55,;-7.2,.78,;-1.64,-2.44,)| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Key Laboratory of Structure-Based Drug Design and Discovery of Ministry of Education, Shenyang Pharmaceutical University, 103 Wenhua Lu, Shenyang 110016, PR China; State Key Laboratory of Drug Resear Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal GST-tagged DOT1L (2 to 416 residues) expressed in Escherichia coli assessed as reduction in histone H3 lys...				Bioorg Med Chem Lett 27: 4960-4963 (2017) Article DOI: 10.1016/j.bmcl.2017.10.019 BindingDB Entry DOI: 10.7270/Q2PC34VM
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific (Homo sapiens (Human))	BDBM50396980 (CHEMBL2171169) 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)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C27H40N8O4/c1-16(2)34(12-6-11-29-26(38)33-18-9-7-17(8-10-18)27(3,4)5)13-19-21(36)22(37)25(39-19)35-15-32-20-23(28)30-14-31-24(20)35/h7-10,14-16,19,21-22,25,36-37H,6,11-13H2,1-5H3,(H2,28,30,31)(H2,29,33,38)/t19-,21-,22-,25-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Key Laboratory of Structure-Based Drug Design and Discovery of Ministry of Education, Shenyang Pharmaceutical University, 103 Wenhua Lu, Shenyang 110016, PR China; State Key Laboratory of Drug Resear Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal GST-tagged DOT1L (2 to 416 residues) expressed in Escherichia coli assessed as reduction in histone H3 lys...				Bioorg Med Chem Lett 27: 4960-4963 (2017) Article DOI: 10.1016/j.bmcl.2017.10.019 BindingDB Entry DOI: 10.7270/Q2PC34VM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone-lysine N-methyltransferase, H3 lysine-79 specific (Homo sapiens (Human))	BDBM50262962 (CHEMBL4095543) Show SMILES [H][C@@]1(O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@H](C)NC1CC(CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1 |r,wU:3.8,18.21,wD:4.4,6.7,1.0,(13.46,-41.16,;13.46,-42.7,;14.7,-41.79,;15.95,-42.69,;15.48,-44.16,;16.39,-45.4,;13.94,-44.16,;13.04,-45.41,;17.42,-42.21,;17.89,-40.74,;19.42,-40.74,;19.91,-42.2,;21.32,-42.83,;22.57,-41.91,;21.49,-44.35,;20.24,-45.27,;18.83,-44.64,;18.67,-43.11,;12.07,-42.05,;12.13,-40.51,;10.63,-42.59,;9.53,-41.5,;9.52,-39.96,;7.98,-39.97,;6.88,-38.89,;7.27,-37.4,;6.18,-36.33,;6.4,-34.81,;5.03,-34.13,;4.62,-32.65,;3.14,-32.26,;2.06,-33.37,;2.47,-34.84,;3.95,-35.22,;4.66,-36.58,;2.72,-30.78,;1.28,-31.3,;1.55,-29.79,;3.8,-29.69,;7.99,-41.52,)| Show InChI InChI=1S/C28H38N8O3/c1-14(24-22(37)23(38)27(39-24)36-13-32-21-25(29)30-12-31-26(21)36)33-17-9-15(10-17)5-8-20-34-18-7-6-16(28(2,3)4)11-19(18)35-20/h6-7,11-15,17,22-24,27,33,37-38H,5,8-10H2,1-4H3,(H,34,35)(H2,29,30,31)/t14-,15?,17?,22-,23+,24+,27+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	690	n/a	n/a	n/a	n/a	n/a	n/a
Key Laboratory of Structure-Based Drug Design and Discovery of Ministry of Education, Shenyang Pharmaceutical University, 103 Wenhua Lu, Shenyang 110016, PR China; State Key Laboratory of Drug Resear Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal GST-tagged DOT1L (2 to 416 residues) expressed in Escherichia coli assessed as reduction in histone H3 lys...				Bioorg Med Chem Lett 27: 4960-4963 (2017) Article DOI: 10.1016/j.bmcl.2017.10.019 BindingDB Entry DOI: 10.7270/Q2PC34VM
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific (Homo sapiens (Human))	BDBM50262963 (CHEMBL4082140) Show SMILES [H][C@@]1(O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@H](C)N(C1CCC1)C1CC(CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1 |r,wU:3.8,18.21,wD:4.4,6.7,1.0,(58.79,-35.33,;58.79,-36.88,;60.04,-35.97,;61.29,-36.87,;60.81,-38.34,;61.72,-39.57,;59.27,-38.34,;58.38,-39.59,;62.75,-36.39,;63.22,-34.92,;64.76,-34.92,;65.24,-36.38,;66.65,-37,;67.9,-36.09,;66.82,-38.53,;65.58,-39.44,;64.17,-38.81,;64,-37.29,;57.4,-36.23,;57.47,-34.69,;55.96,-36.77,;54.86,-35.68,;54.86,-34.14,;53.31,-34.15,;53.32,-35.69,;55.96,-38.31,;54.87,-39.4,;55.97,-40.49,;55.97,-42.03,;54.64,-42.8,;54.64,-44.33,;53.4,-45.24,;53.88,-46.7,;53.12,-48.02,;53.88,-49.35,;55.42,-49.34,;56.18,-48.02,;55.41,-46.7,;55.89,-45.24,;53.11,-50.67,;54.44,-51.44,;53.11,-52.2,;51.58,-50.68,;57.06,-39.4,)| Show InChI InChI=1S/C32H44N8O3/c1-17(28-26(41)27(42)31(43-28)39-16-36-25-29(33)34-15-35-30(25)39)40(20-6-5-7-20)21-12-18(13-21)8-11-24-37-22-10-9-19(32(2,3)4)14-23(22)38-24/h9-10,14-18,20-21,26-28,31,41-42H,5-8,11-13H2,1-4H3,(H,37,38)(H2,33,34,35)/t17-,18?,21?,26-,27+,28+,31+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.43E+3	n/a	n/a	n/a	n/a	n/a	n/a
Key Laboratory of Structure-Based Drug Design and Discovery of Ministry of Education, Shenyang Pharmaceutical University, 103 Wenhua Lu, Shenyang 110016, PR China; State Key Laboratory of Drug Resear Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal GST-tagged DOT1L (2 to 416 residues) expressed in Escherichia coli assessed as reduction in histone H3 lys...				Bioorg Med Chem Lett 27: 4960-4963 (2017) Article DOI: 10.1016/j.bmcl.2017.10.019 BindingDB Entry DOI: 10.7270/Q2PC34VM
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific (Homo sapiens (Human))	BDBM50262964 (CHEMBL4100144) Show SMILES [H][C@@]1(O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@H](C)N(C1CC(CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1)C1CC(CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1 |r,wU:3.8,18.21,wD:4.4,6.7,1.0,(35.12,-40.86,;35.12,-42.41,;36.37,-41.49,;37.62,-42.4,;37.14,-43.88,;38.06,-45.11,;35.6,-43.88,;34.7,-45.13,;39.09,-41.92,;39.56,-40.45,;41.1,-40.44,;41.59,-41.91,;43,-42.53,;44.25,-41.62,;43.17,-44.06,;41.92,-44.98,;40.51,-44.35,;40.34,-42.82,;33.72,-41.76,;33.79,-40.21,;32.28,-42.3,;32.28,-43.85,;31.19,-44.94,;32.28,-46.04,;32.28,-47.58,;30.95,-48.35,;30.95,-49.89,;29.71,-50.79,;30.2,-52.26,;29.43,-53.58,;30.2,-54.91,;31.74,-54.91,;32.5,-53.58,;31.73,-52.26,;32.21,-50.79,;29.42,-56.24,;30.75,-57.01,;29.42,-57.78,;27.89,-56.25,;33.38,-44.94,;31.18,-41.21,;31.17,-39.66,;29.62,-39.67,;28.53,-38.59,;28.91,-37.1,;27.82,-36.02,;28.04,-34.5,;26.67,-33.81,;26.26,-32.33,;24.77,-31.94,;23.69,-33.05,;24.1,-34.52,;25.59,-34.91,;26.29,-36.27,;24.35,-30.46,;22.9,-30.97,;23.18,-29.46,;25.44,-29.36,;29.63,-41.22,)| Show InChI InChI=1S/C45H60N10O3/c1-24(40-38(56)39(57)43(58-40)54-23-49-37-41(46)47-22-48-42(37)54)55(29-16-25(17-29)8-14-35-50-31-12-10-27(44(2,3)4)20-33(31)52-35)30-18-26(19-30)9-15-36-51-32-13-11-28(45(5,6)7)21-34(32)53-36/h10-13,20-26,29-30,38-40,43,56-57H,8-9,14-19H2,1-7H3,(H,50,52)(H,51,53)(H2,46,47,48)/t24-,25?,26?,29?,30?,38-,39+,40+,43+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.16E+3	n/a	n/a	n/a	n/a	n/a	n/a
Key Laboratory of Structure-Based Drug Design and Discovery of Ministry of Education, Shenyang Pharmaceutical University, 103 Wenhua Lu, Shenyang 110016, PR China; State Key Laboratory of Drug Resear Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal GST-tagged DOT1L (2 to 416 residues) expressed in Escherichia coli assessed as reduction in histone H3 lys...				Bioorg Med Chem Lett 27: 4960-4963 (2017) Article DOI: 10.1016/j.bmcl.2017.10.019 BindingDB Entry DOI: 10.7270/Q2PC34VM
					More data for this Ligand-Target Pair