Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with Target = 'Histone-lysine N-methyltransferase SETDB1'   

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 SETDB1 (Homo sapiens (Human))	BDBM50009672 (AdoHcy | CHEMBL418052 | S-(5'-adenosyl)-L-homocyst...) Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O Show InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of SETDB1 (unknown origin) by HMT assay				Bioorg Med Chem Lett 25: 1532-7 (2015) Article DOI: 10.1016/j.bmcl.2015.02.017 BindingDB Entry DOI: 10.7270/Q2TM7CSS
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase SETDB1 (Homo sapiens (Human))	BDBM50530712 (CHEMBL4591248) Show SMILES N[C@@H](CC[C@@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C#Cc1cccc(c1)C(N)=O)C(O)=O |r| Show InChI InChI=1S/C24H27N7O6/c25-15(24(35)36)7-6-13(5-4-12-2-1-3-14(8-12)21(27)34)9-16-18(32)19(33)23(37-16)31-11-30-17-20(26)28-10-29-22(17)31/h1-3,8,10-11,13,15-16,18-19,23,32-33H,6-7,9,25H2,(H2,27,34)(H,35,36)(H2,26,28,29)/t13-,15-,16+,18+,19+,23+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
BioKin Ltd. Curated by ChEMBL					Assay Description Inhibition of human SETDB1 expressed in sf9 insect cells assessed as reduction in methylated histone H3 full length level using histone H3 full lengt...				J Med Chem 62: 9837-9873 (2019) Article DOI: 10.1021/acs.jmedchem.9b01238 BindingDB Entry DOI: 10.7270/Q2D50RDJ
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase SETDB1 (Homo sapiens (Human))	BDBM50530712 (CHEMBL4591248) Show SMILES N[C@@H](CC[C@@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C#Cc1cccc(c1)C(N)=O)C(O)=O |r| Show InChI InChI=1S/C24H27N7O6/c25-15(24(35)36)7-6-13(5-4-12-2-1-3-14(8-12)21(27)34)9-16-18(32)19(33)23(37-16)31-11-30-17-20(26)28-10-29-22(17)31/h1-3,8,10-11,13,15-16,18-19,23,32-33H,6-7,9,25H2,(H2,27,34)(H,35,36)(H2,26,28,29)/t13-,15-,16+,18+,19+,23+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
BioKin Ltd. Curated by ChEMBL					Assay Description Inhibition of human SETDB1 expressed in sf9 insect cells assessed as reduction in methylated histone H3 full length level using histone H3 full lengt...				J Med Chem 62: 9837-9873 (2019) Article DOI: 10.1021/acs.jmedchem.9b01238 BindingDB Entry DOI: 10.7270/Q2D50RDJ
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase SETDB1 (Homo sapiens (Human))	BDBM50063670 (CHEMBL3397332) Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(=O)NCc1cc([nH]n1)-c1ccccc1 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of SETDB1 (unknown origin) by HMT assay				Bioorg Med Chem Lett 25: 1532-7 (2015) Article DOI: 10.1016/j.bmcl.2015.02.017 BindingDB Entry DOI: 10.7270/Q2TM7CSS
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase SETDB1 (Homo sapiens (Human))	BDBM225230 (EED226 | US11013745, Compound EED226) Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cnc(NCc2ccco2)n2cnnc12 Show InChI InChI=1S/C17H15N5O3S/c1-26(23,24)14-6-4-12(5-7-14)15-10-19-17(22-11-20-21-16(15)22)18-9-13-3-2-8-25-13/h2-8,10-11H,9H2,1H3,(H,18,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research					Assay Description All HMT reactions were performed as described previously [Nasveschuk et al., ACS Med. Chem. Lett., 5:378-383].				Nat Chem Biol 13: 381-388 (2017) Article DOI: 10.1038/nchembio.2304 BindingDB Entry DOI: 10.7270/Q2S75F64
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase SETDB1 (Homo sapiens (Human))	BDBM50051117 (CHEMBL3318285) Show SMILES COc1cc2nc(nc(NCCCCCN3CCCC3)c2cc1OC)N1CCCC1 Show InChI InChI=1S/C23H35N5O2/c1-29-20-16-18-19(17-21(20)30-2)25-23(28-14-8-9-15-28)26-22(18)24-10-4-3-5-11-27-12-6-7-13-27/h16-17H,3-15H2,1-2H3,(H,24,25,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of North Carolina at Chapel Hill Curated by ChEMBL					Assay Description Inhibition of SETDB1 (unknown origin) assessed as incorporation of tritium-labeled methyl group to lysine or arginine residues of peptide substrate b...				J Med Chem 57: 6822-33 (2014) Article DOI: 10.1021/jm500871s BindingDB Entry DOI: 10.7270/Q2J9681Q
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase SETDB1 (Homo sapiens (Human))	BDBM50521988 (CHEMBL4456448) Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN(C)C)C(=O)NCC(=O)NCc1nnc(C)n1-c1ccccc1CNC(C)=O |r,wU:7.7,1.1,wD:13.14,3.21,(17.89,-23.83,;16.56,-23.06,;15.22,-23.83,;16.56,-21.52,;15.22,-20.75,;13.89,-21.52,;13.89,-23.06,;12.56,-20.75,;12.56,-19.21,;13.89,-18.44,;11.22,-21.52,;9.89,-20.75,;9.89,-19.21,;8.56,-21.52,;7.22,-20.75,;8.56,-23.06,;7.22,-23.83,;7.22,-25.37,;5.89,-26.14,;5.89,-27.68,;4.55,-28.45,;7.22,-28.45,;17.89,-20.75,;17.89,-19.21,;19.23,-21.52,;20.56,-20.75,;21.89,-21.52,;21.89,-23.06,;23.23,-20.75,;24.56,-21.52,;25.9,-20.74,;26.36,-19.28,;27.9,-19.27,;28.39,-20.73,;29.85,-21.2,;27.15,-21.64,;27.16,-23.18,;25.82,-23.95,;25.83,-25.49,;27.17,-26.25,;28.5,-25.47,;28.49,-23.93,;29.82,-23.15,;31.16,-23.9,;32.48,-23.12,;33.82,-23.88,;32.47,-21.58,)| Show InChI InChI=1S/C30H48N10O7/c1-18(42)27(36-29(46)23(17-41)35-28(45)22(31)11-8-9-13-39(4)5)30(47)34-16-26(44)33-15-25-38-37-19(2)40(25)24-12-7-6-10-21(24)14-32-20(3)43/h6-7,10,12,18,22-23,27,41-42H,8-9,11,13-17,31H2,1-5H3,(H,32,43)(H,33,44)(H,34,47)(H,35,45)(H,36,46)/t18-,22+,23+,27+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	1.27E+6	n/a	n/a	n/a	n/a	n/a
University of Toronto Curated by ChEMBL					Assay Description Binding affinity to N-terminally biotinylated human SETDB1 Tudor domain (197 to 403 residues) expressed in Escherichia coli BL21(DE3)-pRARE2 cells by...				Bioorg Med Chem 27: 3866-3878 (2019) Article DOI: 10.1016/j.bmc.2019.07.020 BindingDB Entry DOI: 10.7270/Q2QC06XH
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase SETDB1 (Homo sapiens (Human))	BDBM50521989 (CHEMBL4453131) Show SMILES Cc1nnc(C)n1-c1ccccc1CNS(C)(=O)=O |(26.57,-10.36,;28.03,-9.88,;28.5,-8.42,;30.04,-8.41,;30.52,-9.88,;31.99,-10.35,;29.28,-10.79,;29.29,-12.33,;27.97,-13.1,;27.96,-14.64,;29.3,-15.41,;30.64,-14.64,;30.63,-13.09,;31.96,-12.32,;33.3,-13.08,;33.3,-14.61,;31.97,-15.4,;34.84,-14.61,;34.07,-15.95,)| Show InChI InChI=1S/C12H16N4O2S/c1-9-14-15-10(2)16(9)12-7-5-4-6-11(12)8-13-19(3,17)18/h4-7,13H,8H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	4.00E+6	n/a	n/a	n/a	n/a	n/a
University of Toronto Curated by ChEMBL					Assay Description Binding affinity to N-terminally biotinylated human SETDB1 Tudor domain (197 to 403 residues) expressed in Escherichia coli BL21(DE3)-pRARE2 cells by...				Bioorg Med Chem 27: 3866-3878 (2019) Article DOI: 10.1016/j.bmc.2019.07.020 BindingDB Entry DOI: 10.7270/Q2QC06XH
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase SETDB1 (Homo sapiens (Human))	BDBM50521990 (CHEMBL4576037) Show SMILES CC(=O)NCc1ccccc1-n1c(C)nnc1C |(16.59,-9.42,;15.25,-8.66,;15.25,-7.12,;13.92,-9.43,;12.59,-8.67,;11.26,-9.44,;11.26,-10.99,;9.92,-11.76,;8.59,-10.99,;8.59,-9.45,;9.92,-8.68,;9.92,-7.14,;8.66,-6.24,;7.2,-6.73,;9.13,-4.78,;10.67,-4.77,;11.15,-6.24,;12.62,-6.71,)| Show InChI InChI=1S/C13H16N4O/c1-9-15-16-10(2)17(9)13-7-5-4-6-12(13)8-14-11(3)18/h4-7H,8H2,1-3H3,(H,14,18)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	3.50E+6	n/a	n/a	n/a	n/a	n/a
University of Toronto Curated by ChEMBL					Assay Description Binding affinity to N-terminal His6-tagged human SETDB1 Tudor domain (197 to 403 residues) expressed in Escherichia coli BL21(DE3)-pRARE2 cells by IT...				Bioorg Med Chem 27: 3866-3878 (2019) Article DOI: 10.1016/j.bmc.2019.07.020 BindingDB Entry DOI: 10.7270/Q2QC06XH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone-lysine N-methyltransferase SETDB1 (Homo sapiens (Human))	BDBM50521990 (CHEMBL4576037) Show SMILES CC(=O)NCc1ccccc1-n1c(C)nnc1C |(16.59,-9.42,;15.25,-8.66,;15.25,-7.12,;13.92,-9.43,;12.59,-8.67,;11.26,-9.44,;11.26,-10.99,;9.92,-11.76,;8.59,-10.99,;8.59,-9.45,;9.92,-8.68,;9.92,-7.14,;8.66,-6.24,;7.2,-6.73,;9.13,-4.78,;10.67,-4.77,;11.15,-6.24,;12.62,-6.71,)| Show InChI InChI=1S/C13H16N4O/c1-9-15-16-10(2)17(9)13-7-5-4-6-12(13)8-14-11(3)18/h4-7H,8H2,1-3H3,(H,14,18)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	3.50E+6	n/a	n/a	n/a	n/a	n/a
University of Toronto Curated by ChEMBL					Assay Description Binding affinity to N-terminally biotinylated human SETDB1 Tudor domain (197 to 403 residues) expressed in Escherichia coli BL21(DE3)-pRARE2 cells by...				Bioorg Med Chem 27: 3866-3878 (2019) Article DOI: 10.1016/j.bmc.2019.07.020 BindingDB Entry DOI: 10.7270/Q2QC06XH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone-lysine N-methyltransferase SETDB1 (Homo sapiens (Human))	BDBM50521987 (CHEMBL4542222) Show SMILES CC(=O)NCc1cc(Br)ccc1-n1c(C)nnc1C |(33.72,-8.68,;32.39,-7.91,;32.38,-6.37,;31.06,-8.69,;29.72,-7.92,;28.39,-8.7,;28.4,-10.25,;27.06,-11.02,;27.06,-12.56,;25.72,-10.25,;25.73,-8.7,;27.05,-7.93,;27.05,-6.39,;25.8,-5.5,;24.33,-5.98,;26.27,-4.03,;27.81,-4.03,;28.29,-5.49,;29.75,-5.96,)| Show InChI InChI=1S/C13H15BrN4O/c1-8-16-17-9(2)18(8)13-5-4-12(14)6-11(13)7-15-10(3)19/h4-6H,7H2,1-3H3,(H,15,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	2.70E+6	n/a	n/a	n/a	n/a	n/a
University of Toronto Curated by ChEMBL					Assay Description Binding affinity to N-terminally biotinylated human SETDB1 Tudor domain (197 to 403 residues) expressed in Escherichia coli BL21(DE3)-pRARE2 cells by...				Bioorg Med Chem 27: 3866-3878 (2019) Article DOI: 10.1016/j.bmc.2019.07.020 BindingDB Entry DOI: 10.7270/Q2QC06XH
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase SETDB1 (Homo sapiens (Human))	BDBM50521992 (CHEMBL4455427) Show SMILES CC(=O)NCc1cc(Cl)ccc1-n1c(C)nnc1C |(40.76,-7.93,;39.42,-7.16,;39.41,-5.62,;38.09,-7.94,;36.75,-7.17,;35.42,-7.95,;35.43,-9.5,;34.09,-10.27,;34.09,-11.81,;32.75,-9.5,;32.76,-7.96,;34.09,-7.19,;34.08,-5.65,;35.32,-4.74,;36.78,-5.21,;34.84,-3.28,;33.3,-3.28,;32.83,-4.75,;31.36,-5.23,)| Show InChI InChI=1S/C13H15ClN4O/c1-8-16-17-9(2)18(8)13-5-4-12(14)6-11(13)7-15-10(3)19/h4-6H,7H2,1-3H3,(H,15,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	2.50E+6	n/a	n/a	n/a	n/a	n/a
University of Toronto Curated by ChEMBL					Assay Description Binding affinity to N-terminally biotinylated human SETDB1 Tudor domain (197 to 403 residues) expressed in Escherichia coli BL21(DE3)-pRARE2 cells by...				Bioorg Med Chem 27: 3866-3878 (2019) Article DOI: 10.1016/j.bmc.2019.07.020 BindingDB Entry DOI: 10.7270/Q2QC06XH
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase SETDB1 (Homo sapiens (Human))	BDBM50521989 (CHEMBL4453131) Show SMILES Cc1nnc(C)n1-c1ccccc1CNS(C)(=O)=O |(26.57,-10.36,;28.03,-9.88,;28.5,-8.42,;30.04,-8.41,;30.52,-9.88,;31.99,-10.35,;29.28,-10.79,;29.29,-12.33,;27.97,-13.1,;27.96,-14.64,;29.3,-15.41,;30.64,-14.64,;30.63,-13.09,;31.96,-12.32,;33.3,-13.08,;33.3,-14.61,;31.97,-15.4,;34.84,-14.61,;34.07,-15.95,)| Show InChI InChI=1S/C12H16N4O2S/c1-9-14-15-10(2)16(9)12-7-5-4-6-11(12)8-13-19(3,17)18/h4-7,13H,8H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	4.00E+6	n/a	n/a	n/a	n/a	n/a
University of Toronto Curated by ChEMBL					Assay Description Binding affinity to N-terminal His6-tagged human SETDB1 Tudor domain (197 to 403 residues) expressed in Escherichia coli BL21(DE3)-pRARE2 cells by IT...				Bioorg Med Chem 27: 3866-3878 (2019) Article DOI: 10.1016/j.bmc.2019.07.020 BindingDB Entry DOI: 10.7270/Q2QC06XH
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase SETDB1 (Homo sapiens (Human))	BDBM50521986 (CHEMBL4451286) Show SMILES CC(=O)NCc1cc(ccc1-n1c(C)nnc1C)C#N |(53.93,-7.53,;52.59,-6.77,;52.59,-5.23,;51.26,-7.54,;49.93,-6.78,;48.6,-7.55,;48.6,-9.1,;47.26,-9.87,;45.93,-9.1,;45.93,-7.56,;47.26,-6.79,;47.26,-5.25,;48.49,-4.35,;49.96,-4.82,;48.01,-2.88,;46.47,-2.89,;46,-4.35,;44.54,-4.84,;47.26,-11.41,;47.26,-12.95,)| Show InChI InChI=1S/C14H15N5O/c1-9-17-18-10(2)19(9)14-5-4-12(7-15)6-13(14)8-16-11(3)20/h4-6H,8H2,1-3H3,(H,16,20)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	1.00E+7	n/a	n/a	n/a	n/a	n/a
University of Toronto Curated by ChEMBL					Assay Description Binding affinity to N-terminally biotinylated human SETDB1 Tudor domain (197 to 403 residues) expressed in Escherichia coli BL21(DE3)-pRARE2 cells by...				Bioorg Med Chem 27: 3866-3878 (2019) Article DOI: 10.1016/j.bmc.2019.07.020 BindingDB Entry DOI: 10.7270/Q2QC06XH
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase SETDB1 (Homo sapiens (Human))	BDBM50521991 (CHEMBL4589361) Show SMILES CC(=O)NCc1cc(C)ccc1-n1c(C)nnc1C |(66.51,-7.32,;65.17,-6.56,;65.17,-5.02,;63.84,-7.33,;62.5,-6.57,;61.17,-7.34,;61.18,-8.89,;59.84,-9.66,;59.84,-11.2,;58.51,-8.89,;58.51,-7.35,;59.84,-6.58,;59.83,-5.04,;61.07,-4.14,;62.54,-4.61,;60.59,-2.67,;59.05,-2.68,;58.58,-4.14,;57.12,-4.63,)| Show InChI InChI=1S/C14H18N4O/c1-9-5-6-14(13(7-9)8-15-12(4)19)18-10(2)16-17-11(18)3/h5-7H,8H2,1-4H3,(H,15,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	7.70E+6	n/a	n/a	n/a	n/a	n/a
University of Toronto Curated by ChEMBL					Assay Description Binding affinity to N-terminally biotinylated human SETDB1 Tudor domain (197 to 403 residues) expressed in Escherichia coli BL21(DE3)-pRARE2 cells by...				Bioorg Med Chem 27: 3866-3878 (2019) Article DOI: 10.1016/j.bmc.2019.07.020 BindingDB Entry DOI: 10.7270/Q2QC06XH
					More data for this Ligand-Target Pair