Found 2 hits Enz. Inhib. hit(s) with Target = 'Histone-lysine N-methyltransferase EZH2' and Ligand = 'BDBM50541908' 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)) | BDBM50541908
(CHEMBL4637958)Show SMILES [H][C@@]1(CC[C@@H](CC1)N1CC(C1)OC(F)(F)F)[C@@H](C)n1c(C)c(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c2ccccc12 |r,wU:4.7,1.0,wD:16.18,(20.18,-7.04,;19.43,-8.38,;18.65,-9.71,;19.42,-11.04,;20.96,-11.04,;21.73,-9.7,;20.96,-8.36,;21.73,-12.37,;21.33,-13.86,;22.82,-14.25,;23.22,-12.76,;23.59,-15.59,;22.82,-16.92,;23.59,-18.26,;21.28,-16.92,;22.04,-18.25,;18.65,-7.04,;19.42,-5.71,;17.11,-7.05,;16.08,-5.9,;16.41,-4.39,;14.67,-6.53,;13.35,-5.75,;13.35,-4.21,;12.01,-6.53,;10.68,-5.75,;9.34,-6.52,;9.34,-8.06,;10.67,-8.83,;10.67,-10.37,;8.01,-8.82,;6.68,-8.06,;5.35,-8.83,;6.68,-6.52,;8.01,-5.74,;8.01,-4.2,;14.84,-8.06,;13.81,-9.19,;14.28,-10.66,;15.78,-10.97,;16.81,-9.84,;16.34,-8.38,)| Show InChI InChI=1S/C30H37F3N4O3S/c1-17-13-26(41-4)24(28(38)35-17)14-34-29(39)27-19(3)37(25-8-6-5-7-23(25)27)18(2)20-9-11-21(12-10-20)36-15-22(16-36)40-30(31,32)33/h5-8,13,18,20-22H,9-12,14-16H2,1-4H3,(H,34,39)(H,35,38)/t18-,20-,21-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 0.140 | 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)) | BDBM50541908
(CHEMBL4637958)Show SMILES [H][C@@]1(CC[C@@H](CC1)N1CC(C1)OC(F)(F)F)[C@@H](C)n1c(C)c(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c2ccccc12 |r,wU:4.7,1.0,wD:16.18,(20.18,-7.04,;19.43,-8.38,;18.65,-9.71,;19.42,-11.04,;20.96,-11.04,;21.73,-9.7,;20.96,-8.36,;21.73,-12.37,;21.33,-13.86,;22.82,-14.25,;23.22,-12.76,;23.59,-15.59,;22.82,-16.92,;23.59,-18.26,;21.28,-16.92,;22.04,-18.25,;18.65,-7.04,;19.42,-5.71,;17.11,-7.05,;16.08,-5.9,;16.41,-4.39,;14.67,-6.53,;13.35,-5.75,;13.35,-4.21,;12.01,-6.53,;10.68,-5.75,;9.34,-6.52,;9.34,-8.06,;10.67,-8.83,;10.67,-10.37,;8.01,-8.82,;6.68,-8.06,;5.35,-8.83,;6.68,-6.52,;8.01,-5.74,;8.01,-4.2,;14.84,-8.06,;13.81,-9.19,;14.28,-10.66,;15.78,-10.97,;16.81,-9.84,;16.34,-8.38,)| Show InChI InChI=1S/C30H37F3N4O3S/c1-17-13-26(41-4)24(28(38)35-17)14-34-29(39)27-19(3)37(25-8-6-5-7-23(25)27)18(2)20-9-11-21(12-10-20)36-15-22(16-36)40-30(31,32)33/h5-8,13,18,20-22H,9-12,14-16H2,1-4H3,(H,34,39)(H,35,38)/t18-,20-,21-/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 | |