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BDBM50110354 CHEMBL3605458

SMILES: CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC2)S(=O)(=O)CC)c2ccccc12

InChI Key: InChIKey=WAGAGEBMDGMBPC-GNLPSFAGNA-N

Data: 3 IC50

Find this compound or compounds like it in BindingDB or PDB:
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50110354   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50110354
PNG
(CHEMBL3605458)
Show SMILES CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC2)S(=O)(=O)CC)c2ccccc12
Show InChI InChI=1/C29H40N4O4S/c1-6-10-23-17-19(3)31-28(34)25(23)18-30-29(35)27-21(5)33(26-12-9-8-11-24(26)27)20(4)22-13-15-32(16-14-22)38(36,37)7-2/h8-9,11-12,17,20,22H,6-7,10,13-16,18H2,1-5H3,(H,30,35)(H,31,34)/t20-/s2
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 40n/an/an/an/an/an/a



Constellation Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of EZH2 Y641N mutant (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count ba...


Bioorg Med Chem Lett 25: 3644-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.056
BindingDB Entry DOI: 10.7270/Q2Q24205
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50110354
PNG
(CHEMBL3605458)
Show SMILES CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC2)S(=O)(=O)CC)c2ccccc12
Show InChI InChI=1/C29H40N4O4S/c1-6-10-23-17-19(3)31-28(34)25(23)18-30-29(35)27-21(5)33(26-12-9-8-11-24(26)27)20(4)22-13-15-32(16-14-22)38(36,37)7-2/h8-9,11-12,17,20,22H,6-7,10,13-16,18H2,1-5H3,(H,30,35)(H,31,34)/t20-/s2
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 266n/an/an/an/an/an/a



Constellation Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of EZH2 in human HeLa cells assessed as reduction in H3K27me3 levels incubated for 72 hrs by ELISA method


Bioorg Med Chem Lett 25: 3644-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.056
BindingDB Entry DOI: 10.7270/Q2Q24205
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50110354
PNG
(CHEMBL3605458)
Show SMILES CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC2)S(=O)(=O)CC)c2ccccc12
Show InChI InChI=1/C29H40N4O4S/c1-6-10-23-17-19(3)31-28(34)25(23)18-30-29(35)27-21(5)33(26-12-9-8-11-24(26)27)20(4)22-13-15-32(16-14-22)38(36,37)7-2/h8-9,11-12,17,20,22H,6-7,10,13-16,18H2,1-5H3,(H,30,35)(H,31,34)/t20-/s2
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5n/an/an/an/an/an/a



Constellation Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of EZH2 (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method


Bioorg Med Chem Lett 25: 3644-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.06.056
BindingDB Entry DOI: 10.7270/Q2Q24205
More data for this
Ligand-Target Pair