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BDBM50400781 CHEMBL2204997

SMILES: CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc2n(ncc12)C(C)C)-c1ccc(nc1)N1CCN(C)CC1

InChI Key: InChIKey=WCKDYPHUXUBMEB-UHFFFAOYSA-N

Data: 14 IC50

Find this compound or compounds like it in BindingDB or PDB:
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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 14 hits for monomerid = 50400781   
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))
BDBM50400781
PNG
(CHEMBL2204997)
Show SMILES CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc2n(ncc12)C(C)C)-c1ccc(nc1)N1CCN(C)CC1
Show InChI InChI=1S/C31H39N7O2/c1-6-7-22-14-21(4)35-31(40)26(22)18-33-30(39)25-15-24(16-28-27(25)19-34-38(28)20(2)3)23-8-9-29(32-17-23)37-12-10-36(5)11-13-37/h8-9,14-17,19-20H,6-7,10-13,18H2,1-5H3,(H,33,39)(H,35,40)
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n/an/a 79n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of EZH2-mediated proliferation of human LNCaP cells after 6 days by chemiluminescence analysis


Citation and Details
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SUV39H2 (Suv39H2)


(Homo sapiens (Human))
BDBM50400781
PNG
(CHEMBL2204997)
Show SMILES CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc2n(ncc12)C(C)C)-c1ccc(nc1)N1CCN(C)CC1
Show InChI InChI=1S/C31H39N7O2/c1-6-7-22-14-21(4)35-31(40)26(22)18-33-30(39)25-15-24(16-28-27(25)19-34-38(28)20(2)3)23-8-9-29(32-17-23)37-12-10-36(5)11-13-37/h8-9,14-17,19-20H,6-7,10-13,18H2,1-5H3,(H,33,39)(H,35,40)
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n/an/a>1.00E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of SUV39H2 using histone H3 as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins


Citation and Details
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SUV39H1


(Homo sapiens)
BDBM50400781
PNG
(CHEMBL2204997)
Show SMILES CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc2n(ncc12)C(C)C)-c1ccc(nc1)N1CCN(C)CC1
Show InChI InChI=1S/C31H39N7O2/c1-6-7-22-14-21(4)35-31(40)26(22)18-33-30(39)25-15-24(16-28-27(25)19-34-38(28)20(2)3)23-8-9-29(32-17-23)37-12-10-36(5)11-13-37/h8-9,14-17,19-20H,6-7,10-13,18H2,1-5H3,(H,33,39)(H,35,40)
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n/an/a>1.00E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of SUV39H1 using histone H3 as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins


Citation and Details
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SETMAR


(Homo sapiens)
BDBM50400781
PNG
(CHEMBL2204997)
Show SMILES CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc2n(ncc12)C(C)C)-c1ccc(nc1)N1CCN(C)CC1
Show InChI InChI=1S/C31H39N7O2/c1-6-7-22-14-21(4)35-31(40)26(22)18-33-30(39)25-15-24(16-28-27(25)19-34-38(28)20(2)3)23-8-9-29(32-17-23)37-12-10-36(5)11-13-37/h8-9,14-17,19-20H,6-7,10-13,18H2,1-5H3,(H,33,39)(H,35,40)
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n/an/a>1.00E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of SETMAR using histone H3 as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins


Citation and Details
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Ligand-Target Pair
SET domain-containing protein 7/9 (Set7/9)


(Homo sapiens (Human))
BDBM50400781
PNG
(CHEMBL2204997)
Show SMILES CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc2n(ncc12)C(C)C)-c1ccc(nc1)N1CCN(C)CC1
Show InChI InChI=1S/C31H39N7O2/c1-6-7-22-14-21(4)35-31(40)26(22)18-33-30(39)25-15-24(16-28-27(25)19-34-38(28)20(2)3)23-8-9-29(32-17-23)37-12-10-36(5)11-13-37/h8-9,14-17,19-20H,6-7,10-13,18H2,1-5H3,(H,33,39)(H,35,40)
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n/an/a 4.90E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of SET7 using histone H3 as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins


Citation and Details
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Ligand-Target Pair
Protein arginine methyltransferase 5 (PRMT5)


(Homo sapiens (Human))
BDBM50400781
PNG
(CHEMBL2204997)
Show SMILES CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc2n(ncc12)C(C)C)-c1ccc(nc1)N1CCN(C)CC1
Show InChI InChI=1S/C31H39N7O2/c1-6-7-22-14-21(4)35-31(40)26(22)18-33-30(39)25-15-24(16-28-27(25)19-34-38(28)20(2)3)23-8-9-29(32-17-23)37-12-10-36(5)11-13-37/h8-9,14-17,19-20H,6-7,10-13,18H2,1-5H3,(H,33,39)(H,35,40)
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n/an/a>1.00E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PRMT5 using histone H3 as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins


Citation and Details
More data for this
Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50400781
PNG
(CHEMBL2204997)
Show SMILES CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc2n(ncc12)C(C)C)-c1ccc(nc1)N1CCN(C)CC1
Show InChI InChI=1S/C31H39N7O2/c1-6-7-22-14-21(4)35-31(40)26(22)18-33-30(39)25-15-24(16-28-27(25)19-34-38(28)20(2)3)23-8-9-29(32-17-23)37-12-10-36(5)11-13-37/h8-9,14-17,19-20H,6-7,10-13,18H2,1-5H3,(H,33,39)(H,35,40)
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n/an/a 1.21E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of DNMT1 using polydi-dc as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins


Citation and Details
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Ligand-Target Pair
Protein arginine methyltransferase 3 (PRMT3)


(Homo sapiens (Human))
BDBM50400781
PNG
(CHEMBL2204997)
Show SMILES CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc2n(ncc12)C(C)C)-c1ccc(nc1)N1CCN(C)CC1
Show InChI InChI=1S/C31H39N7O2/c1-6-7-22-14-21(4)35-31(40)26(22)18-33-30(39)25-15-24(16-28-27(25)19-34-38(28)20(2)3)23-8-9-29(32-17-23)37-12-10-36(5)11-13-37/h8-9,14-17,19-20H,6-7,10-13,18H2,1-5H3,(H,33,39)(H,35,40)
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n/an/a 5.40E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PRMT3 using histone H3 as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins


Citation and Details
More data for this
Ligand-Target Pair
Protein-arginine N-methyltransferase 1


(Homo sapiens (Human))
BDBM50400781
PNG
(CHEMBL2204997)
Show SMILES CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc2n(ncc12)C(C)C)-c1ccc(nc1)N1CCN(C)CC1
Show InChI InChI=1S/C31H39N7O2/c1-6-7-22-14-21(4)35-31(40)26(22)18-33-30(39)25-15-24(16-28-27(25)19-34-38(28)20(2)3)23-8-9-29(32-17-23)37-12-10-36(5)11-13-37/h8-9,14-17,19-20H,6-7,10-13,18H2,1-5H3,(H,33,39)(H,35,40)
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n/an/a>1.00E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PRMT1 using histone H4 as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins


Citation and Details
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Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50400781
PNG
(CHEMBL2204997)
Show SMILES CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc2n(ncc12)C(C)C)-c1ccc(nc1)N1CCN(C)CC1
Show InChI InChI=1S/C31H39N7O2/c1-6-7-22-14-21(4)35-31(40)26(22)18-33-30(39)25-15-24(16-28-27(25)19-34-38(28)20(2)3)23-8-9-29(32-17-23)37-12-10-36(5)11-13-37/h8-9,14-17,19-20H,6-7,10-13,18H2,1-5H3,(H,33,39)(H,35,40)
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n/an/a>1.00E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of G9a using histone H3 as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins


Citation and Details
More data for this
Ligand-Target Pair
Histone H3-K79 methyltransferase (DOT1L)


(Homo sapiens (Human))
BDBM50400781
PNG
(CHEMBL2204997)
Show SMILES CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc2n(ncc12)C(C)C)-c1ccc(nc1)N1CCN(C)CC1
Show InChI InChI=1S/C31H39N7O2/c1-6-7-22-14-21(4)35-31(40)26(22)18-33-30(39)25-15-24(16-28-27(25)19-34-38(28)20(2)3)23-8-9-29(32-17-23)37-12-10-36(5)11-13-37/h8-9,14-17,19-20H,6-7,10-13,18H2,1-5H3,(H,33,39)(H,35,40)
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n/an/a>1.00E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of DOT1L using core histone as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins


Citation and Details
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Ligand-Target Pair
DNA (cytosine-5)-methyltransferase 3B


(Mus musculus)
BDBM50400781
PNG
(CHEMBL2204997)
Show SMILES CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc2n(ncc12)C(C)C)-c1ccc(nc1)N1CCN(C)CC1
Show InChI InChI=1S/C31H39N7O2/c1-6-7-22-14-21(4)35-31(40)26(22)18-33-30(39)25-15-24(16-28-27(25)19-34-38(28)20(2)3)23-8-9-29(32-17-23)37-12-10-36(5)11-13-37/h8-9,14-17,19-20H,6-7,10-13,18H2,1-5H3,(H,33,39)(H,35,40)
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n/an/a>1.00E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of mouse DNMT3b1 using lambda DNA as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins


Citation and Details
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Ligand-Target Pair
DNMT3A2/3L complex


(Homo sapiens)
BDBM50400781
PNG
(CHEMBL2204997)
Show SMILES CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc2n(ncc12)C(C)C)-c1ccc(nc1)N1CCN(C)CC1
Show InChI InChI=1S/C31H39N7O2/c1-6-7-22-14-21(4)35-31(40)26(22)18-33-30(39)25-15-24(16-28-27(25)19-34-38(28)20(2)3)23-8-9-29(32-17-23)37-12-10-36(5)11-13-37/h8-9,14-17,19-20H,6-7,10-13,18H2,1-5H3,(H,33,39)(H,35,40)
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n/an/a>1.00E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of DNMT3a using lambda DNA as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins


Citation and Details
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Ligand-Target Pair
Histone-arginine methyltransferase CARM1


(Homo sapiens (Human))
BDBM50400781
PNG
(CHEMBL2204997)
Show SMILES CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc2n(ncc12)C(C)C)-c1ccc(nc1)N1CCN(C)CC1
Show InChI InChI=1S/C31H39N7O2/c1-6-7-22-14-21(4)35-31(40)26(22)18-33-30(39)25-15-24(16-28-27(25)19-34-38(28)20(2)3)23-8-9-29(32-17-23)37-12-10-36(5)11-13-37/h8-9,14-17,19-20H,6-7,10-13,18H2,1-5H3,(H,33,39)(H,35,40)
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n/an/a 1.16E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PRMT4 using histone H3 as substrate preincubated for 10 mins followed by addition of [3H]SAM and incubated for 60 mins


Citation and Details
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Ligand-Target Pair