Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for entry = 50010082   

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))	BDBM50535036 (CHEMBL4452414) Show SMILES Nc1ncnc2ccc(cc12)N(CC#CC(O)c1nccn1CCO)c1c(Cl)cccc1Cl Show InChI InChI=1S/C23H20Cl2N6O2/c24-17-3-1-4-18(25)21(17)31(15-6-7-19-16(13-15)22(26)29-14-28-19)9-2-5-20(33)23-27-8-10-30(23)11-12-32/h1,3-4,6-8,10,13-14,20,32-33H,9,11-12H2,(H2,26,28,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of human DOTL1 (2 to 416 residues)-mediated methylation of nucleosome preincubated for 30 mins followed by addition of S-[methyl-3H-] aden...				ACS Med Chem Lett 7: 730-4 (2016) Article DOI: 10.1021/acsmedchemlett.6b00168 BindingDB Entry DOI: 10.7270/Q2N87F8W
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific (Homo sapiens (Human))	BDBM50535037 (CHEMBL4436922) Show SMILES Cc1ccc(nc1)C#CCN(c1ccc2ncnc(N)c2c1)c1c(Cl)cccc1Cl Show InChI InChI=1S/C23H17Cl2N5/c1-15-7-8-16(27-13-15)4-3-11-30(22-19(24)5-2-6-20(22)25)17-9-10-21-18(12-17)23(26)29-14-28-21/h2,5-10,12-14H,11H2,1H3,(H2,26,28,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	47	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of human DOTL1 (2 to 416 residues)-mediated methylation of nucleosome preincubated for 30 mins followed by addition of S-[methyl-3H-] aden...				ACS Med Chem Lett 7: 730-4 (2016) Article DOI: 10.1021/acsmedchemlett.6b00168 BindingDB Entry DOI: 10.7270/Q2N87F8W
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific (Homo sapiens (Human))	BDBM50535034 (CHEMBL4548823) Show SMILES Cc1ncc(cn1)C#CCN(c1ccc2ncn(C)c(=O)c2c1)c1c(Cl)cccc1Cl Show InChI InChI=1S/C23H17Cl2N5O/c1-15-26-12-16(13-27-15)5-4-10-30(22-19(24)6-3-7-20(22)25)17-8-9-21-18(11-17)23(31)29(2)14-28-21/h3,6-9,11-14H,10H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	89	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of human DOTL1 (2 to 416 residues)-mediated methylation of nucleosome preincubated for 30 mins followed by addition of S-[methyl-3H-] aden...				ACS Med Chem Lett 7: 730-4 (2016) Article DOI: 10.1021/acsmedchemlett.6b00168 BindingDB Entry DOI: 10.7270/Q2N87F8W
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific (Homo sapiens (Human))	BDBM50535035 (CHEMBL4446348) Show SMILES Cn1cnc2ccc(cc2c1=O)N(CC#Cc1cccnc1)c1c(Cl)cccc1Cl Show InChI InChI=1S/C23H16Cl2N4O/c1-28-15-27-21-10-9-17(13-18(21)23(28)30)29(22-19(24)7-2-8-20(22)25)12-4-6-16-5-3-11-26-14-16/h2-3,5,7-11,13-15H,12H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	840	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of human DOTL1 (2 to 416 residues)-mediated methylation of nucleosome preincubated for 30 mins followed by addition of S-[methyl-3H-] aden...				ACS Med Chem Lett 7: 730-4 (2016) Article DOI: 10.1021/acsmedchemlett.6b00168 BindingDB Entry DOI: 10.7270/Q2N87F8W
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific (Homo sapiens (Human))	BDBM50535040 (CHEMBL4475242) Show SMILES Nc1ncnc2ccc(cc12)N(CC#C)c1c(Cl)cccc1Cl Show InChI InChI=1S/C17H12Cl2N4/c1-2-8-23(16-13(18)4-3-5-14(16)19)11-6-7-15-12(9-11)17(20)22-10-21-15/h1,3-7,9-10H,8H2,(H2,20,21,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	920	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of human DOTL1 (2 to 416 residues)-mediated methylation of nucleosome preincubated for 30 mins followed by addition of S-[methyl-3H-] aden...				ACS Med Chem Lett 7: 730-4 (2016) Article DOI: 10.1021/acsmedchemlett.6b00168 BindingDB Entry DOI: 10.7270/Q2N87F8W
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific (Homo sapiens (Human))	BDBM50535039 (CHEMBL4587034) Show SMILES CC(=O)Nc1cncc(c1)-c1cc(c[nH]1)C(=O)c1c(Cl)cccc1Cl Show InChI InChI=1S/C18H13Cl2N3O2/c1-10(24)23-13-5-11(7-21-9-13)16-6-12(8-22-16)18(25)17-14(19)3-2-4-15(17)20/h2-9,22H,1H3,(H,23,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of human DOTL1 (2 to 416 residues)-mediated methylation of nucleosome preincubated for 30 mins followed by addition of S-[methyl-3H-] aden...				ACS Med Chem Lett 7: 730-4 (2016) Article DOI: 10.1021/acsmedchemlett.6b00168 BindingDB Entry DOI: 10.7270/Q2N87F8W
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific (Homo sapiens (Human))	BDBM50535033 (CHEMBL4575148) Show SMILES COc1ccnc2ccc(cc12)N(C)c1c(Cl)cccc1Cl Show InChI InChI=1S/C17H14Cl2N2O/c1-21(17-13(18)4-3-5-14(17)19)11-6-7-15-12(10-11)16(22-2)8-9-20-15/h3-10H,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	3.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of human DOTL1 (2 to 416 residues)-mediated methylation of nucleosome preincubated for 30 mins followed by addition of S-[methyl-3H-] aden...				ACS Med Chem Lett 7: 730-4 (2016) Article DOI: 10.1021/acsmedchemlett.6b00168 BindingDB Entry DOI: 10.7270/Q2N87F8W
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone-lysine N-methyltransferase, H3 lysine-79 specific (Homo sapiens (Human))	BDBM50535038 (CHEMBL4434837) Show SMILES CN(c1ccc2ncccc2c1)c1c(Cl)cccc1Cl Show InChI InChI=1S/C16H12Cl2N2/c1-20(16-13(17)5-2-6-14(16)18)12-7-8-15-11(10-12)4-3-9-19-15/h2-10H,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of human DOTL1 (2 to 416 residues)-mediated methylation of nucleosome preincubated for 30 mins followed by addition of S-[methyl-3H-] aden...				ACS Med Chem Lett 7: 730-4 (2016) Article DOI: 10.1021/acsmedchemlett.6b00168 BindingDB Entry DOI: 10.7270/Q2N87F8W
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific (Homo sapiens (Human))	BDBM50535042 (CHEMBL4446675) Show SMILES Clc1cccc(Cl)c1C(=O)c1ccc2ncccc2c1 Show InChI InChI=1S/C16H9Cl2NO/c17-12-4-1-5-13(18)15(12)16(20)11-6-7-14-10(9-11)3-2-8-19-14/h1-9H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1.39E+5	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of human DOTL1 (2 to 416 residues)-mediated methylation of nucleosome preincubated for 30 mins followed by addition of S-[methyl-3H-] aden...				ACS Med Chem Lett 7: 730-4 (2016) Article DOI: 10.1021/acsmedchemlett.6b00168 BindingDB Entry DOI: 10.7270/Q2N87F8W
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone-lysine N-methyltransferase, H3 lysine-79 specific (Homo sapiens (Human))	BDBM50535041 (CHEMBL1312860) Show SMILES CNC(=O)c1cc(c[nH]1)C(=O)c1c(Cl)cccc1Cl Show InChI InChI=1S/C13H10Cl2N2O2/c1-16-13(19)10-5-7(6-17-10)12(18)11-8(14)3-2-4-9(11)15/h2-6,17H,1H3,(H,16,19)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	3.20E+5	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of human DOTL1 (2 to 416 residues)-mediated methylation of nucleosome preincubated for 30 mins followed by addition of S-[methyl-3H-] aden...				ACS Med Chem Lett 7: 730-4 (2016) Article DOI: 10.1021/acsmedchemlett.6b00168 BindingDB Entry DOI: 10.7270/Q2N87F8W
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone-lysine N-methyltransferase, H3 lysine-79 specific (Homo sapiens (Human))	BDBM50535041 (CHEMBL1312860) Show SMILES CNC(=O)c1cc(c[nH]1)C(=O)c1c(Cl)cccc1Cl Show InChI InChI=1S/C13H10Cl2N2O2/c1-16-13(19)10-5-7(6-17-10)12(18)11-8(14)3-2-4-9(11)15/h2-6,17H,1H3,(H,16,19)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	5.00E+4	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Binding affinity to biotinylated Avi tagged human DoT1L (2 to 416 residues) by SPR analysis				ACS Med Chem Lett 7: 730-4 (2016) Article DOI: 10.1021/acsmedchemlett.6b00168 BindingDB Entry DOI: 10.7270/Q2N87F8W
					More data for this Ligand-Target Pair				3D Structure (crystal)