Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for entry = 50000365   

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))	BDBM50247634 (CHEMBL4067973) Show SMILES N[C@@H](CCCN(CCc1cccc(c1)C(N)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r| Show InChI InChI=1S/C24H32N8O6/c25-15(24(36)37)5-2-7-31(8-6-13-3-1-4-14(9-13)21(27)35)10-16-18(33)19(34)23(38-16)32-12-30-17-20(26)28-11-29-22(17)32/h1,3-4,9,11-12,15-16,18-19,23,33-34H,2,5-8,10,25H2,(H2,27,35)(H,36,37)(H2,26,28,29)/t15-,16+,18+,19+,23+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Icahn School of Medicine at Mount Sinai Curated by ChEMBL					Assay Description Inhibition of DOT1L (unknown origin) after 1 hr by filter-based assay				J Med Chem 61: 1541-1551 (2018) Article DOI: 10.1021/acs.jmedchem.7b01422 BindingDB Entry DOI: 10.7270/Q2FT8PF2
					More data for this Ligand-Target Pair
Nicotinamide N-methyltransferase (Homo sapiens (Human))	BDBM50247634 (CHEMBL4067973) Show SMILES N[C@@H](CCCN(CCc1cccc(c1)C(N)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r| Show InChI InChI=1S/C24H32N8O6/c25-15(24(36)37)5-2-7-31(8-6-13-3-1-4-14(9-13)21(27)35)10-16-18(33)19(34)23(38-16)32-12-30-17-20(26)28-11-29-22(17)32/h1,3-4,9,11-12,15-16,18-19,23,33-34H,2,5-8,10,25H2,(H2,27,35)(H,36,37)(H2,26,28,29)/t15-,16+,18+,19+,23+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Icahn School of Medicine at Mount Sinai Curated by ChEMBL					Assay Description Inhibition of human NNMT (1 to 264 residues) expressed in Escherichia coli BL21 (DE3) using nicotinamide/SAM as substrate/co-factor measured for 20 m...				J Med Chem 61: 1541-1551 (2018) Article DOI: 10.1021/acs.jmedchem.7b01422 BindingDB Entry DOI: 10.7270/Q2FT8PF2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protein arginine N-methyltransferase 7 (Homo sapiens (Human))	BDBM50247634 (CHEMBL4067973) Show SMILES N[C@@H](CCCN(CCc1cccc(c1)C(N)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r| Show InChI InChI=1S/C24H32N8O6/c25-15(24(36)37)5-2-7-31(8-6-13-3-1-4-14(9-13)21(27)35)10-16-18(33)19(34)23(38-16)32-12-30-17-20(26)28-11-29-22(17)32/h1,3-4,9,11-12,15-16,18-19,23,33-34H,2,5-8,10,25H2,(H2,27,35)(H,36,37)(H2,26,28,29)/t15-,16+,18+,19+,23+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Icahn School of Medicine at Mount Sinai Curated by ChEMBL					Assay Description Inhibition of PRMT7 (unknown origin) using [3H]-SAM as co-factor by scintillation proximity assay				J Med Chem 61: 1541-1551 (2018) Article DOI: 10.1021/acs.jmedchem.7b01422 BindingDB Entry DOI: 10.7270/Q2FT8PF2
					More data for this Ligand-Target Pair
RNA 5'-monophosphate methyltransferase (Homo sapiens)	BDBM50247634 (CHEMBL4067973) Show SMILES N[C@@H](CCCN(CCc1cccc(c1)C(N)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r| Show InChI InChI=1S/C24H32N8O6/c25-15(24(36)37)5-2-7-31(8-6-13-3-1-4-14(9-13)21(27)35)10-16-18(33)19(34)23(38-16)32-12-30-17-20(26)28-11-29-22(17)32/h1,3-4,9,11-12,15-16,18-19,23,33-34H,2,5-8,10,25H2,(H2,27,35)(H,36,37)(H2,26,28,29)/t15-,16+,18+,19+,23+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Icahn School of Medicine at Mount Sinai Curated by ChEMBL					Assay Description Inhibition of BCDIN3D (unknown origin) using [3H]-SAM as co-factor by scintillation proximity assay				J Med Chem 61: 1541-1551 (2018) Article DOI: 10.1021/acs.jmedchem.7b01422 BindingDB Entry DOI: 10.7270/Q2FT8PF2
					More data for this Ligand-Target Pair
N-lysine methyltransferase SMYD2 (Homo sapiens (Human))	BDBM50247634 (CHEMBL4067973) Show SMILES N[C@@H](CCCN(CCc1cccc(c1)C(N)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r| Show InChI InChI=1S/C24H32N8O6/c25-15(24(36)37)5-2-7-31(8-6-13-3-1-4-14(9-13)21(27)35)10-16-18(33)19(34)23(38-16)32-12-30-17-20(26)28-11-29-22(17)32/h1,3-4,9,11-12,15-16,18-19,23,33-34H,2,5-8,10,25H2,(H2,27,35)(H,36,37)(H2,26,28,29)/t15-,16+,18+,19+,23+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	6.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
Icahn School of Medicine at Mount Sinai Curated by ChEMBL					Assay Description Inhibition of SMYD2 (unknown origin) using [3H]-SAM as co-factor by scintillation proximity assay				J Med Chem 61: 1541-1551 (2018) Article DOI: 10.1021/acs.jmedchem.7b01422 BindingDB Entry DOI: 10.7270/Q2FT8PF2
					More data for this Ligand-Target Pair
Nicotinamide N-methyltransferase (Homo sapiens (Human))	BDBM50247635 (CHEMBL4100002) Show SMILES N[C@@H](CCN(CCc1cccc(c1)C(N)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r| Show InChI InChI=1S/C23H30N8O6/c24-14(23(35)36)5-7-30(6-4-12-2-1-3-13(8-12)20(26)34)9-15-17(32)18(33)22(37-15)31-11-29-16-19(25)27-10-28-21(16)31/h1-3,8,10-11,14-15,17-18,22,32-33H,4-7,9,24H2,(H2,26,34)(H,35,36)(H2,25,27,28)/t14-,15+,17+,18+,22+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.60E+5	n/a	n/a	n/a	n/a	n/a	n/a
Icahn School of Medicine at Mount Sinai Curated by ChEMBL					Assay Description Inhibition of human NNMT (1 to 264 residues) expressed in Escherichia coli BL21 (DE3) using nicotinamide/SAM as substrate/co-factor measured for 20 m...				J Med Chem 61: 1541-1551 (2018) Article DOI: 10.1021/acs.jmedchem.7b01422 BindingDB Entry DOI: 10.7270/Q2FT8PF2
					More data for this Ligand-Target Pair
Nicotinamide N-methyltransferase (Homo sapiens (Human))	BDBM50247634 (CHEMBL4067973) Show SMILES N[C@@H](CCCN(CCc1cccc(c1)C(N)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r| Show InChI InChI=1S/C24H32N8O6/c25-15(24(36)37)5-2-7-31(8-6-13-3-1-4-14(9-13)21(27)35)10-16-18(33)19(34)23(38-16)32-12-30-17-20(26)28-11-29-22(17)32/h1,3-4,9,11-12,15-16,18-19,23,33-34H,2,5-8,10,25H2,(H2,27,35)(H,36,37)(H2,26,28,29)/t15-,16+,18+,19+,23+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	2.70E+3	n/a	n/a	n/a	n/a	n/a
Icahn School of Medicine at Mount Sinai Curated by ChEMBL					Assay Description Binding affinity to human NNMT (1 to 264 residues) expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetric method				J Med Chem 61: 1541-1551 (2018) Article DOI: 10.1021/acs.jmedchem.7b01422 BindingDB Entry DOI: 10.7270/Q2FT8PF2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nicotinamide N-methyltransferase (Homo sapiens (Human))	BDBM50247635 (CHEMBL4100002) Show SMILES N[C@@H](CCN(CCc1cccc(c1)C(N)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r| Show InChI InChI=1S/C23H30N8O6/c24-14(23(35)36)5-7-30(6-4-12-2-1-3-13(8-12)20(26)34)9-15-17(32)18(33)22(37-15)31-11-29-16-19(25)27-10-28-21(16)31/h1-3,8,10-11,14-15,17-18,22,32-33H,4-7,9,24H2,(H2,26,34)(H,35,36)(H2,25,27,28)/t14-,15+,17+,18+,22+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	4.28E+4	n/a	n/a	n/a	n/a	n/a
Icahn School of Medicine at Mount Sinai Curated by ChEMBL					Assay Description Binding affinity to human NNMT (1 to 264 residues) expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetric method				J Med Chem 61: 1541-1551 (2018) Article DOI: 10.1021/acs.jmedchem.7b01422 BindingDB Entry DOI: 10.7270/Q2FT8PF2
					More data for this Ligand-Target Pair