Compile Data Set for Download or QSAR
Found 3 Enz. Inhib. hit(s) with Target = 'Histone-lysine N-methyltransferase SETD2'
TargetHistone-lysine N-methyltransferase SETD2(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50075101(CHEMBL3414624)
Show SMILES CCCN[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C18H29N7O5/c1-2-5-21-9(3-4-10(19)18(28)29)6-11-13(26)14(27)17(30-11)25-8-24-12-15(20)22-7-23-16(12)25/h7-11,13-14,17,21,26-27H,2-6,19H2,1H3,(H,28,29)(H2,20,22,23)/t9-,10-,11+,13+,14+,17+/m0/s1
Affinity DataIC50: 800nMAssay Description:Inhibition of human SETD2 (1347 to 1711) using histamine H3 (20 to 50) as substrate assessed as transfer of [3H]-Me of [3H-Me]-SAM to peptide substra...More data for this Ligand-Target Pair
TargetHistone-lysine N-methyltransferase SETD2(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM50572749(CHEMBL4854710)
Show SMILES Cl.Nc1cccc2c(cccc12)S(=O)(=O)NCc1ccccc1
Show InChI InChI=1S/C17H16N2O2S.ClH/c18-16-10-4-9-15-14(16)8-5-11-17(15)22(20,21)19-12-13-6-2-1-3-7-13;/h1-11,19H,12,18H2;1H
Affinity DataIC50: 2.00E+4nMAssay Description:Inhibition of SETD2 (unknown origin) using SAM as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by AlphaLISA...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
In DepthDetails PubMed
TargetHistone-lysine N-methyltransferase SETD2(Homo sapiens (Human))
Icahn School of Medicine at Mount Sinai

Curated by ChEMBL
LigandPNGBDBM225230(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)
Affinity DataIC50: 1.00E+5nMAssay Description:All HMT reactions were performed as described previously [Nasveschuk et al., ACS Med. Chem. Lett., 5:378-383].More data for this Ligand-Target Pair