Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with Target = 'Histone H3.1'   

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 H3.1 [22-45] (Homo sapiens (Human))	BDBM155253 (US10098888, Compound 1 | US9006242, 1) Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)C)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(OCCOC)cc1 |r,wU:3.2,wD:6.9,(-6.67,1.54,;-5.33,.77,;-4,1.54,;-4,3.08,;-5.33,3.85,;-5.33,5.39,;-4,6.16,;-2.67,5.39,;-2.67,3.85,;-4,7.7,;-5.33,8.47,;-2.67,8.47,;-2.67,.77,;-1.33,1.54,;,.77,;,-.77,;-1.33,-1.54,;-1.33,-3.08,;,-3.85,;-2.67,-3.85,;-2.67,-5.39,;-4,-6.16,;-4,-7.7,;-2.67,-8.47,;-5.33,-8.47,;-6.67,-7.7,;-8,-8.47,;-6.67,-6.16,;-5.33,-5.39,;-5.33,-3.85,;-2.67,-.77,;-4,-1.54,;1.33,1.54,;2.67,.77,;4,1.54,;4,3.08,;5.33,3.85,;6.67,3.08,;6.67,1.54,;8,.77,;8,-.77,;2.67,3.85,;1.33,3.08,)| Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	<5	n/a	n/a	n/a	n/a	n/a	n/a
Epizyme, Inc. US Patent					Assay Description General Materials. S-adenosylmethionine (SAM), S-adenosylhomocyteine (SAH), bicine, KCI, Tween20, dimethylsulfoxide (DMSO) and bovine skin gelatin (B...				US Patent US10098888 (2018) BindingDB Entry DOI: 10.7270/Q2BK1FDQ
					More data for this Ligand-Target Pair
Histone H3.1 [22-45] (Homo sapiens (Human))	BDBM155255 (US10098888, Compound 105 | US11642348, Compound 10...) Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C#CC1CCN(C)CC1 Show InChI InChI=1S/C31H42N4O3/c1-6-35(26-11-15-38-16-12-26)29-19-25(8-7-24-9-13-34(5)14-10-24)18-27(23(29)4)30(36)32-20-28-21(2)17-22(3)33-31(28)37/h17-19,24,26H,6,9-16,20H2,1-5H3,(H,32,36)(H,33,37)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	8.40	n/a	n/a	n/a	n/a	n/a	n/a
Epizyme, Inc. US Patent					Assay Description General Materials. S-adenosylmethionine (SAM), S-adenosylhomocyteine (SAH), bicine, KCI, Tween20, dimethylsulfoxide (DMSO) and bovine skin gelatin (B...				US Patent US10098888 (2018) BindingDB Entry DOI: 10.7270/Q2BK1FDQ
					More data for this Ligand-Target Pair
Histone H3.1 [22-45] (Homo sapiens (Human))	BDBM155254 (US10098888, Compound 2 | US9006242, 2) Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)CCOC)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C#CCN1CCOCC1 |r,wU:3.2,wD:6.9,(-6,1.54,;-4.67,.77,;-3.33,1.54,;-3.33,3.08,;-4.67,3.85,;-4.67,5.39,;-3.33,6.16,;-2,5.39,;-2,3.85,;-3.33,7.7,;-2,8.47,;-4.67,8.47,;-6,7.7,;-7.34,8.47,;-8.67,7.7,;-2,.77,;-.67,1.54,;.67,.77,;.67,-.77,;-.67,-1.54,;-.67,-3.08,;.67,-3.85,;-2,-3.85,;-2,-5.39,;-3.33,-6.16,;-3.33,-7.7,;-2,-8.47,;-4.67,-8.47,;-6,-7.7,;-7.34,-8.47,;-6,-6.16,;-4.67,-5.39,;-4.67,-3.85,;-2,-.77,;-3.33,-1.54,;2,1.54,;3.33,2.31,;4.67,3.08,;6,2.31,;6,.77,;7.34,,;8.67,.77,;8.67,2.31,;7.34,3.08,)| Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Epizyme, Inc. US Patent					Assay Description General Materials. S-adenosylmethionine (SAM), S-adenosylhomocyteine (SAH), bicine, KCI, Tween20, dimethylsulfoxide (DMSO) and bovine skin gelatin (B...				US Patent US10098888 (2018) BindingDB Entry DOI: 10.7270/Q2BK1FDQ
					More data for this Ligand-Target Pair
Histone H3.1 [22-45] (Homo sapiens (Human))	BDBM155253 (US10098888, Compound 1 | US9006242, 1) Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)C)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(OCCOC)cc1 |r,wU:3.2,wD:6.9,(-6.67,1.54,;-5.33,.77,;-4,1.54,;-4,3.08,;-5.33,3.85,;-5.33,5.39,;-4,6.16,;-2.67,5.39,;-2.67,3.85,;-4,7.7,;-5.33,8.47,;-2.67,8.47,;-2.67,.77,;-1.33,1.54,;,.77,;,-.77,;-1.33,-1.54,;-1.33,-3.08,;,-3.85,;-2.67,-3.85,;-2.67,-5.39,;-4,-6.16,;-4,-7.7,;-2.67,-8.47,;-5.33,-8.47,;-6.67,-7.7,;-8,-8.47,;-6.67,-6.16,;-5.33,-5.39,;-5.33,-3.85,;-2.67,-.77,;-4,-1.54,;1.33,1.54,;2.67,.77,;4,1.54,;4,3.08,;5.33,3.85,;6.67,3.08,;6.67,1.54,;8,.77,;8,-.77,;2.67,3.85,;1.33,3.08,)| Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	77	n/a	n/a	n/a	n/a	n/a	n/a
Epizyme, Inc. US Patent					Assay Description General Materials. S-adenosylmethionine (SAM), S-adenosylhomocyteine (SAH), bicine, KCI, Tween20, dimethylsulfoxide (DMSO) and bovine skin gelatin (B...				US Patent US10098888 (2018) BindingDB Entry DOI: 10.7270/Q2BK1FDQ
					More data for this Ligand-Target Pair
Histone H3.1 [22-45] (Homo sapiens (Human))	BDBM155255 (US10098888, Compound 105 | US11642348, Compound 10...) Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C#CC1CCN(C)CC1 Show InChI InChI=1S/C31H42N4O3/c1-6-35(26-11-15-38-16-12-26)29-19-25(8-7-24-9-13-34(5)14-10-24)18-27(23(29)4)30(36)32-20-28-21(2)17-22(3)33-31(28)37/h17-19,24,26H,6,9-16,20H2,1-5H3,(H,32,36)(H,33,37)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	104	n/a	n/a	n/a	n/a	n/a	n/a
Epizyme, Inc. US Patent					Assay Description General Materials. S-adenosylmethionine (SAM), S-adenosylhomocyteine (SAH), bicine, KCI, Tween20, dimethylsulfoxide (DMSO) and bovine skin gelatin (B...				US Patent US10098888 (2018) BindingDB Entry DOI: 10.7270/Q2BK1FDQ
					More data for this Ligand-Target Pair
Histone H3.1 [22-45] (Homo sapiens (Human))	BDBM155254 (US10098888, Compound 2 | US9006242, 2) Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)CCOC)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C#CCN1CCOCC1 |r,wU:3.2,wD:6.9,(-6,1.54,;-4.67,.77,;-3.33,1.54,;-3.33,3.08,;-4.67,3.85,;-4.67,5.39,;-3.33,6.16,;-2,5.39,;-2,3.85,;-3.33,7.7,;-2,8.47,;-4.67,8.47,;-6,7.7,;-7.34,8.47,;-8.67,7.7,;-2,.77,;-.67,1.54,;.67,.77,;.67,-.77,;-.67,-1.54,;-.67,-3.08,;.67,-3.85,;-2,-3.85,;-2,-5.39,;-3.33,-6.16,;-3.33,-7.7,;-2,-8.47,;-4.67,-8.47,;-6,-7.7,;-7.34,-8.47,;-6,-6.16,;-4.67,-5.39,;-4.67,-3.85,;-2,-.77,;-3.33,-1.54,;2,1.54,;3.33,2.31,;4.67,3.08,;6,2.31,;6,.77,;7.34,,;8.67,.77,;8.67,2.31,;7.34,3.08,)| Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
Epizyme, Inc. US Patent					Assay Description General Materials. S-adenosylmethionine (SAM), S-adenosylhomocyteine (SAH), bicine, KCI, Tween20, dimethylsulfoxide (DMSO) and bovine skin gelatin (B...				US Patent US10098888 (2018) BindingDB Entry DOI: 10.7270/Q2BK1FDQ
					More data for this Ligand-Target Pair
Histone H3.1 (Homo sapiens (Human))	BDBM50248522 (CHEMBL489332 | N-hydroxy-3-(2-phenethyl-1-(2-(pipe...) Show SMILES ONC(=O)\C=C\c1ccc2n(CCN3CCCCC3)c(CCc3ccccc3)nc2c1 Show InChI InChI=1S/C25H30N4O2/c30-25(27-31)14-11-21-9-12-23-22(19-21)26-24(13-10-20-7-3-1-4-8-20)29(23)18-17-28-15-5-2-6-16-28/h1,3-4,7-9,11-12,14,19,31H,2,5-6,10,13,15-18H2,(H,27,30)/b14-11+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	n/a	n/a	500	n/a	n/a	n/a	n/a
MEI PHARMA, INC. US Patent					Assay Description To determine EC50 where acetylated histone 3 was induced by 50%, Colo205 cells was cultivated in 96 well plate at 1.5×105 cells/well for 24 h. Colo20...				US Patent US10201527 (2019) BindingDB Entry DOI: 10.7270/Q2PK0J7F
					More data for this Ligand-Target Pair
Histone H3.1 (Homo sapiens (Human))	BDBM50248375 (CHEMBL491688 | N-hydroxy-3-(2-phenethyl-1-(3,4,5-t...) Show SMILES COc1cc(Cn2c(CCc3ccccc3)nc3cc(\C=C\C(=O)NO)ccc23)cc(OC)c1OC Show InChI InChI=1S/C28H29N3O5/c1-34-24-16-21(17-25(35-2)28(24)36-3)18-31-23-12-9-20(11-14-27(32)30-33)15-22(23)29-26(31)13-10-19-7-5-4-6-8-19/h4-9,11-12,14-17,33H,10,13,18H2,1-3H3,(H,30,32)/b14-11+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a
MEI PHARMA, INC. US Patent					Assay Description To determine EC50 where acetylated histone 3 was induced by 50%, Colo205 cells was cultivated in 96 well plate at 1.5×105 cells/well for 24 h. Colo20...				US Patent US10201527 (2019) BindingDB Entry DOI: 10.7270/Q2PK0J7F
					More data for this Ligand-Target Pair
Histone H3.1 (Homo sapiens (Human))	BDBM50248570 (3-(1-(3-(dimethylamino)-2,2-dimethylpropyl)-2-phen...) Show SMILES CN(C)CC(C)(C)Cn1c(CCc2ccccc2)nc2cc(\C=C\C(=O)NO)ccc12 Show InChI InChI=1S/C25H32N4O2/c1-25(2,17-28(3)4)18-29-22-13-10-20(12-15-24(30)27-31)16-21(22)26-23(29)14-11-19-8-6-5-7-9-19/h5-10,12-13,15-16,31H,11,14,17-18H2,1-4H3,(H,27,30)/b15-12+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a
MEI PHARMA, INC. US Patent					Assay Description To determine EC50 where acetylated histone 3 was induced by 50%, Colo205 cells was cultivated in 96 well plate at 1.5×105 cells/well for 24 h. Colo20...				US Patent US10201527 (2019) BindingDB Entry DOI: 10.7270/Q2PK0J7F
					More data for this Ligand-Target Pair