Found 2 hits Enz. Inhib. hit(s) with Target = 'Histone-lysine N-methyltransferase EZH2' and Ligand = 'BDBM50541915' 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 EZH2
(Homo sapiens (Human)) | BDBM50541915
(CHEMBL4638754)Show SMILES [H][C@@]1(CC[C@@H](CC1)N1CC(C1)OC1CC1)[C@@H](C)n1c(C)c(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c2cc(F)cnc12 |r,wU:4.7,1.0,wD:15.18,(19.9,-39.41,;19.14,-40.75,;18.37,-42.08,;19.14,-43.41,;20.68,-43.41,;21.45,-42.07,;20.68,-40.73,;21.45,-44.74,;21.05,-46.23,;22.54,-46.62,;22.93,-45.14,;23.3,-47.96,;22.54,-49.29,;21.21,-50.06,;22.54,-50.83,;18.36,-39.42,;19.13,-38.08,;16.83,-39.42,;15.8,-38.27,;16.13,-36.77,;14.39,-38.9,;13.07,-38.13,;13.07,-36.59,;11.73,-38.9,;10.4,-38.12,;9.06,-38.89,;9.06,-40.43,;10.39,-41.2,;10.39,-42.74,;7.73,-41.19,;6.4,-40.43,;5.07,-41.2,;6.4,-38.89,;7.73,-38.11,;7.73,-36.57,;14.56,-40.43,;13.53,-41.57,;14,-43.03,;12.97,-44.16,;15.5,-43.35,;16.53,-42.21,;16.06,-40.75,)| Show InChI InChI=1S/C31H40FN5O3S/c1-17-11-27(41-4)26(30(38)35-17)14-34-31(39)28-19(3)37(29-25(28)12-21(32)13-33-29)18(2)20-5-7-22(8-6-20)36-15-24(16-36)40-23-9-10-23/h11-13,18,20,22-24H,5-10,14-16H2,1-4H3,(H,34,39)(H,35,38)/t18-,20-,22-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.0600 | n/a | n/a | n/a | n/a | n/a | n/a |
Constellation Pharmaceuticals
Curated by ChEMBL
| Assay Description Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPA... |
ACS Med Chem Lett 11: 1205-1212 (2020)
Article DOI: 10.1021/acsmedchemlett.0c00045 BindingDB Entry DOI: 10.7270/Q2Z89GZT |
More data for this Ligand-Target Pair | |
Histone-lysine N-methyltransferase EZH2
(Homo sapiens (Human)) | BDBM50541915
(CHEMBL4638754)Show SMILES [H][C@@]1(CC[C@@H](CC1)N1CC(C1)OC1CC1)[C@@H](C)n1c(C)c(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c2cc(F)cnc12 |r,wU:4.7,1.0,wD:15.18,(19.9,-39.41,;19.14,-40.75,;18.37,-42.08,;19.14,-43.41,;20.68,-43.41,;21.45,-42.07,;20.68,-40.73,;21.45,-44.74,;21.05,-46.23,;22.54,-46.62,;22.93,-45.14,;23.3,-47.96,;22.54,-49.29,;21.21,-50.06,;22.54,-50.83,;18.36,-39.42,;19.13,-38.08,;16.83,-39.42,;15.8,-38.27,;16.13,-36.77,;14.39,-38.9,;13.07,-38.13,;13.07,-36.59,;11.73,-38.9,;10.4,-38.12,;9.06,-38.89,;9.06,-40.43,;10.39,-41.2,;10.39,-42.74,;7.73,-41.19,;6.4,-40.43,;5.07,-41.2,;6.4,-38.89,;7.73,-38.11,;7.73,-36.57,;14.56,-40.43,;13.53,-41.57,;14,-43.03,;12.97,-44.16,;15.5,-43.35,;16.53,-42.21,;16.06,-40.75,)| Show InChI InChI=1S/C31H40FN5O3S/c1-17-11-27(41-4)26(30(38)35-17)14-34-31(39)28-19(3)37(29-25(28)12-21(32)13-33-29)18(2)20-5-7-22(8-6-20)36-15-24(16-36)40-23-9-10-23/h11-13,18,20,22-24H,5-10,14-16H2,1-4H3,(H,34,39)(H,35,38)/t18-,20-,22-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | n/a | n/a | 1.80 | n/a | n/a | n/a | n/a |
Constellation Pharmaceuticals
Curated by ChEMBL
| Assay Description Inhibition of EZH2 in human HeLa cells assessed as inhibition of trimethylation of H3K27 after 72 hrs by AlphaLISA assay |
ACS Med Chem Lett 11: 1205-1212 (2020)
Article DOI: 10.1021/acsmedchemlett.0c00045 BindingDB Entry DOI: 10.7270/Q2Z89GZT |
More data for this Ligand-Target Pair | |