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BDBM50075051 CHEMBL3360855::EPZ005687::US9175331, 7

SMILES: Cc1cc(C)c(CNC(=O)c2cc(cc3n(ncc23)C2CCCC2)-c2ccc(CN3CCOCC3)cc2)c(=O)[nH]1

InChI Key: InChIKey=ZOIBZSZLMJDVDQ-UHFFFAOYSA-N

Data: 1 KI  6 IC50  1 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50075051   
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))
BDBM50075051
PNG
(CHEMBL3360855 | EPZ005687 | US9175331, 7 | US96374...)
Show SMILES Cc1cc(C)c(CNC(=O)c2cc(cc3n(ncc23)C2CCCC2)-c2ccc(CN3CCOCC3)cc2)c(=O)[nH]1
Show InChI InChI=1S/C32H37N5O3/c1-21-15-22(2)35-32(39)28(21)18-33-31(38)27-16-25(17-30-29(27)19-34-37(30)26-5-3-4-6-26)24-9-7-23(8-10-24)20-36-11-13-40-14-12-36/h7-10,15-17,19,26H,3-6,11-14,18,20H2,1-2H3,(H,33,38)(H,35,39)
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24n/an/an/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Competitive inhibition of human EZH2 using SAM and histone H3 (16 to 30) as substrate preincubated for 30 mins followed by substrate addition measure...


J Med Chem 58: 1596-629 (2015)


Article DOI: 10.1021/jm501234a
More data for this
Ligand-Target Pair
EZH2(Y641F)


(Homo sapiens (Human))
BDBM50075051
PNG
(CHEMBL3360855 | EPZ005687 | US9175331, 7 | US96374...)
Show SMILES Cc1cc(C)c(CNC(=O)c2cc(cc3n(ncc23)C2CCCC2)-c2ccc(CN3CCOCC3)cc2)c(=O)[nH]1
Show InChI InChI=1S/C32H37N5O3/c1-21-15-22(2)35-32(39)28(21)18-33-31(38)27-16-25(17-30-29(27)19-34-37(30)26-5-3-4-6-26)24-9-7-23(8-10-24)20-36-11-13-40-14-12-36/h7-10,15-17,19,26H,3-6,11-14,18,20H2,1-2H3,(H,33,38)(H,35,39)
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US Patent
n/an/a 75n/an/an/an/an/an/a



Epizyme, Inc.

US Patent


Assay Description
Test compounds were serially diluted 3-fold in DMSO in a 10 point-curve and 1 uL was spotted into a 384-well microplate in duplicate using a Platemat...


US Patent US9175331 (2015)

More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (A677G)


(Homo sapiens (Human))
BDBM50075051
PNG
(CHEMBL3360855 | EPZ005687 | US9175331, 7 | US96374...)
Show SMILES Cc1cc(C)c(CNC(=O)c2cc(cc3n(ncc23)C2CCCC2)-c2ccc(CN3CCOCC3)cc2)c(=O)[nH]1
Show InChI InChI=1S/C32H37N5O3/c1-21-15-22(2)35-32(39)28(21)18-33-31(38)27-16-25(17-30-29(27)19-34-37(30)26-5-3-4-6-26)24-9-7-23(8-10-24)20-36-11-13-40-14-12-36/h7-10,15-17,19,26H,3-6,11-14,18,20H2,1-2H3,(H,33,38)(H,35,39)
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n/an/a 11.3n/an/an/an/an/an/a



Epizyme, Inc.

US Patent


Assay Description
Test compounds were serially diluted 3-fold in DMSO in a 10 point-curve and 1 uL was spotted into a 384-well microplate in duplicate using a Platemat...


US Patent US9175331 (2015)

More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2 (A687V)


(Homo sapiens (Human))
BDBM50075051
PNG
(CHEMBL3360855 | EPZ005687 | US9175331, 7 | US96374...)
Show SMILES Cc1cc(C)c(CNC(=O)c2cc(cc3n(ncc23)C2CCCC2)-c2ccc(CN3CCOCC3)cc2)c(=O)[nH]1
Show InChI InChI=1S/C32H37N5O3/c1-21-15-22(2)35-32(39)28(21)18-33-31(38)27-16-25(17-30-29(27)19-34-37(30)26-5-3-4-6-26)24-9-7-23(8-10-24)20-36-11-13-40-14-12-36/h7-10,15-17,19,26H,3-6,11-14,18,20H2,1-2H3,(H,33,38)(H,35,39)
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n/an/a 8.20n/an/an/an/an/an/a



Epizyme, Inc.

US Patent


Assay Description
Test compounds were serially diluted 3-fold in DMSO in a 10 point-curve and 1 uL was spotted into a 384-well microplate in duplicate using a Platemat...


US Patent US9175331 (2015)

More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50075051
PNG
(CHEMBL3360855 | EPZ005687 | US9175331, 7 | US96374...)
Show SMILES Cc1cc(C)c(CNC(=O)c2cc(cc3n(ncc23)C2CCCC2)-c2ccc(CN3CCOCC3)cc2)c(=O)[nH]1
Show InChI InChI=1S/C32H37N5O3/c1-21-15-22(2)35-32(39)28(21)18-33-31(38)27-16-25(17-30-29(27)19-34-37(30)26-5-3-4-6-26)24-9-7-23(8-10-24)20-36-11-13-40-14-12-36/h7-10,15-17,19,26H,3-6,11-14,18,20H2,1-2H3,(H,33,38)(H,35,39)
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n/an/a<300n/an/an/an/an/an/a



Epizyme, Inc.

US Patent




US Patent US9637472 (2017)


Article DOI: 10.1021/jm021123s
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50075051
PNG
(CHEMBL3360855 | EPZ005687 | US9175331, 7 | US96374...)
Show SMILES Cc1cc(C)c(CNC(=O)c2cc(cc3n(ncc23)C2CCCC2)-c2ccc(CN3CCOCC3)cc2)c(=O)[nH]1
Show InChI InChI=1S/C32H37N5O3/c1-21-15-22(2)35-32(39)28(21)18-33-31(38)27-16-25(17-30-29(27)19-34-37(30)26-5-3-4-6-26)24-9-7-23(8-10-24)20-36-11-13-40-14-12-36/h7-10,15-17,19,26H,3-6,11-14,18,20H2,1-2H3,(H,33,38)(H,35,39)
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n/an/a 5.40E+4n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of human EZH2 using SAM and histone H3 (16 to 30) as substrate preincubated for 30 mins followed by substrate addition measured after 90 m...


J Med Chem 58: 1596-629 (2015)


Article DOI: 10.1021/jm501234a
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50075051
PNG
(CHEMBL3360855 | EPZ005687 | US9175331, 7 | US96374...)
Show SMILES Cc1cc(C)c(CNC(=O)c2cc(cc3n(ncc23)C2CCCC2)-c2ccc(CN3CCOCC3)cc2)c(=O)[nH]1
Show InChI InChI=1S/C32H37N5O3/c1-21-15-22(2)35-32(39)28(21)18-33-31(38)27-16-25(17-30-29(27)19-34-37(30)26-5-3-4-6-26)24-9-7-23(8-10-24)20-36-11-13-40-14-12-36/h7-10,15-17,19,26H,3-6,11-14,18,20H2,1-2H3,(H,33,38)(H,35,39)
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n/an/a 80n/an/an/an/an/an/a



Icahn School of Medicine at Mount Sinai

Curated by ChEMBL


Assay Description
Inhibition of wild-type EZH2 in human OCI-LY19 cells assessed as reduction of H3K27me3 level after 96 hrs by ELISA assay


J Med Chem 58: 1596-629 (2015)


Article DOI: 10.1021/jm501234a
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50075051
PNG
(CHEMBL3360855 | EPZ005687 | US9175331, 7 | US96374...)
Show SMILES Cc1cc(C)c(CNC(=O)c2cc(cc3n(ncc23)C2CCCC2)-c2ccc(CN3CCOCC3)cc2)c(=O)[nH]1
Show InChI InChI=1S/C32H37N5O3/c1-21-15-22(2)35-32(39)28(21)18-33-31(38)27-16-25(17-30-29(27)19-34-37(30)26-5-3-4-6-26)24-9-7-23(8-10-24)20-36-11-13-40-14-12-36/h7-10,15-17,19,26H,3-6,11-14,18,20H2,1-2H3,(H,33,38)(H,35,39)
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n/an/an/an/a 2.90E+3n/an/an/an/a



Epizyme

Curated by ChEMBL


Assay Description
Inhibition of methyltransferase activity of EZH2 in human G401 cells assessed as H3K27 trimethylation after 4 hrs by ELISA


J Med Chem 59: 1556-64 (2016)

More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50075051
PNG
(CHEMBL3360855 | EPZ005687 | US9175331, 7 | US96374...)
Show SMILES Cc1cc(C)c(CNC(=O)c2cc(cc3n(ncc23)C2CCCC2)-c2ccc(CN3CCOCC3)cc2)c(=O)[nH]1
Show InChI InChI=1S/C32H37N5O3/c1-21-15-22(2)35-32(39)28(21)18-33-31(38)27-16-25(17-30-29(27)19-34-37(30)26-5-3-4-6-26)24-9-7-23(8-10-24)20-36-11-13-40-14-12-36/h7-10,15-17,19,26H,3-6,11-14,18,20H2,1-2H3,(H,33,38)(H,35,39)
PDB

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n/an/a 95n/an/an/an/an/an/a



Epizyme, Inc.

US Patent


Assay Description
Test compounds were serially diluted 3-fold in DMSO in a 10 point-curve and 1 uL was spotted into a 384-well microplate in duplicate using a Platemat...


US Patent US9175331 (2015)

More data for this
Ligand-Target Pair