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Compile Data Set for Download or QSAR

Found 648 hits with Last Name = 'cummings' and Initial = 'r'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50110359
PNG
(CHEMBL3605453)
Show SMILES C[C@H](C1CCOCC1)n1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c2ccccc12
Show InChI InChI=1/C25H31N3O3/c1-15-13-16(2)27-24(29)21(15)14-26-25(30)23-18(4)28(22-8-6-5-7-20(22)23)17(3)19-9-11-31-12-10-19/h5-8,13,17,19H,9-12,14H2,1-4H3,(H,26,30)(H,27,29)/t17-/s2
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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
MHC class II


(Rattus norvegicus)
BDBM50079824
PNG
(((S)-1-{(S)-1-[(S)-(S)-1-(1-Carbamoyl-3-methyl-but...)
Show SMILES CCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C29H48N8O6/c1-5-11-20(25(39)36-22(24(30)38)16-18(3)4)34-26(40)21(14-10-15-33-28(31)32)35-27(41)23(37-29(42)43-6-2)17-19-12-8-7-9-13-19/h7-9,12-13,18,20-23H,5-6,10-11,14-17H2,1-4H3,(H2,30,38)(H,34,40)(H,35,41)(H,36,39)(H,37,42)(H4,31,32,33)/t20-,21-,22-,23-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...


Bioorg Med Chem Lett 9: 2109-14 (1999)


Article DOI: 10.1016/s0960-894x(99)00333-9
BindingDB Entry DOI: 10.7270/Q2NZ86TF
More data for this
Ligand-Target Pair
MHC class II


(Rattus norvegicus)
BDBM50079829
PNG
(((S)-1-{(S)-1-[(S)-1-((S)-1-Carbamoyl-3-methyl-but...)
Show SMILES CCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC)C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C28H45N5O6/c1-7-12-20(25(35)31-21(24(29)34)15-17(3)4)30-27(37)23(18(5)6)33-26(36)22(32-28(38)39-8-2)16-19-13-10-9-11-14-19/h9-11,13-14,17-18,20-23H,7-8,12,15-16H2,1-6H3,(H2,29,34)(H,30,37)(H,31,35)(H,32,38)(H,33,36)/t20-,21-,22-,23-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...


Bioorg Med Chem Lett 9: 2109-14 (1999)


Article DOI: 10.1016/s0960-894x(99)00333-9
BindingDB Entry DOI: 10.7270/Q2NZ86TF
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM26198
PNG
(4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11....)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1ccc(F)cc1c1c2cc[nH]c1=O
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Tyrosine kinase 2 kinase


Bioorg Med Chem Lett 12: 1219-23 (2002)


Article DOI: 10.1016/s0960-894x(02)00106-3
BindingDB Entry DOI: 10.7270/Q2JW8D67
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50110357
PNG
(CHEMBL3605455)
Show SMILES CCS(=O)(=O)N1CCC(CC1)[C@@H](C)n1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c2ccccc12
Show InChI InChI=1/C27H36N4O4S/c1-6-36(34,35)30-13-11-21(12-14-30)19(4)31-20(5)25(22-9-7-8-10-24(22)31)27(33)28-16-23-17(2)15-18(3)29-26(23)32/h7-10,15,19,21H,6,11-14,16H2,1-5H3,(H,28,33)(H,29,32)/t19-/s2
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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
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM172038
PNG
(US10155002, Compound 44 | US9090562, 143 | US90905...)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C34H44N4O4/c1-5-38(29-10-14-41-15-11-29)32-20-28(27-8-6-26(7-9-27)22-37-12-16-42-17-13-37)19-30(25(32)4)33(39)35-21-31-23(2)18-24(3)36-34(31)40/h6-9,18-20,29H,5,10-17,21-22H2,1-4H3,(H,35,39)(H,36,40)
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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))
BDBM50017293
PNG
(CHEMBL3287735)
Show SMILES CC[C@H](C)n1cc(C)c2c(cc(cc12)-c1ccc(nc1)N1CCNCC1)C(=O)NCc1c(C)cc(C)[nH]c1=O
Show InChI InChI=1/C31H38N6O2/c1-6-22(5)37-18-20(3)29-25(30(38)34-17-26-19(2)13-21(4)35-31(26)39)14-24(15-27(29)37)23-7-8-28(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,22,32H,6,9-12,17H2,1-5H3,(H,34,38)(H,35,39)/t22-/s2
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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
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM172038
PNG
(US10155002, Compound 44 | US9090562, 143 | US90905...)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C34H44N4O4/c1-5-38(29-10-14-41-15-11-29)32-20-28(27-8-6-26(7-9-27)22-37-12-16-42-17-13-37)19-30(25(32)4)33(39)35-21-31-23(2)18-24(3)36-34(31)40/h6-9,18-20,29H,5,10-17,21-22H2,1-4H3,(H,35,39)(H,36,40)
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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
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM26198
PNG
(4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11....)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1ccc(F)cc1c1c2cc[nH]c1=O
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of protein kinase Jak 2


Bioorg Med Chem Lett 12: 1219-23 (2002)


Article DOI: 10.1016/s0960-894x(02)00106-3
BindingDB Entry DOI: 10.7270/Q2JW8D67
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50110358
PNG
(CHEMBL3605454)
Show SMILES C[C@H](C1CCN(C)CC1)n1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c2ccccc12
Show InChI InChI=1/C26H34N4O2/c1-16-14-17(2)28-25(31)22(16)15-27-26(32)24-19(4)30(23-9-7-6-8-21(23)24)18(3)20-10-12-29(5)13-11-20/h6-9,14,18,20H,10-13,15H2,1-5H3,(H,27,32)(H,28,31)/t18-/s2
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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
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50017293
PNG
(CHEMBL3287735)
Show SMILES CC[C@H](C)n1cc(C)c2c(cc(cc12)-c1ccc(nc1)N1CCNCC1)C(=O)NCc1c(C)cc(C)[nH]c1=O
Show InChI InChI=1/C31H38N6O2/c1-6-22(5)37-18-20(3)29-25(30(38)34-17-26-19(2)13-21(4)35-31(26)39)14-24(15-27(29)37)23-7-8-28(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,22,32H,6,9-12,17H2,1-5H3,(H,34,38)(H,35,39)/t22-/s2
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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
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50110355
PNG
(CHEMBL3605457)
Show SMILES CCS(=O)(=O)N1CCC(CC1)[C@@H](C)n1c(C)c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c2ccccc12
Show InChI InChI=1/C27H36N4O5S/c1-6-37(34,35)30-13-11-20(12-14-30)18(3)31-19(4)25(21-9-7-8-10-23(21)31)27(33)28-16-22-24(36-5)15-17(2)29-26(22)32/h7-10,15,18,20H,6,11-14,16H2,1-5H3,(H,28,33)(H,29,32)/t18-/s2
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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
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50110356
PNG
(CHEMBL3605456)
Show SMILES COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCOCC2)c2ccccc12
Show InChI InChI=1/C25H31N3O4/c1-15-13-22(31-4)20(24(29)27-15)14-26-25(30)23-17(3)28(21-8-6-5-7-19(21)23)16(2)18-9-11-32-12-10-18/h5-8,13,16,18H,9-12,14H2,1-4H3,(H,26,30)(H,27,29)/t16-/s2
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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
Lysine-specific demethylase 5B


(Homo sapiens (Human))
BDBM195608
PNG
(CPI-455)
Show SMILES CC(C)c1c([nH]c2c(cnn2c1=O)C#N)-c1ccccc1
Show InChI InChI=1S/C16H14N4O/c1-10(2)13-14(11-6-4-3-5-7-11)19-15-12(8-17)9-18-20(15)16(13)21/h3-7,9-10,19H,1-2H3
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Genentech Inc



Assay Description
Time-resolved fluorescence resonance energy transfer (TR-FRET) assays were carried out using full-length KDM5 enzymes in 384-well black ProxiPlates (...


Nat Chem Biol 12: 531-8 (2016)


Article DOI: 10.1038/nchembio.2085
BindingDB Entry DOI: 10.7270/Q2CF9NXW
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50110357
PNG
(CHEMBL3605455)
Show SMILES CCS(=O)(=O)N1CCC(CC1)[C@@H](C)n1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c2ccccc12
Show InChI InChI=1/C27H36N4O4S/c1-6-36(34,35)30-13-11-21(12-14-30)19(4)31-20(5)25(22-9-7-8-10-24(22)31)27(33)28-16-23-17(2)15-18(3)29-26(23)32/h7-10,15,19,21H,6,11-14,16H2,1-5H3,(H,28,33)(H,29,32)/t19-/s2
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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))
BDBM50110355
PNG
(CHEMBL3605457)
Show SMILES CCS(=O)(=O)N1CCC(CC1)[C@@H](C)n1c(C)c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c2ccccc12
Show InChI InChI=1/C27H36N4O5S/c1-6-37(34,35)30-13-11-20(12-14-30)18(3)31-19(4)25(21-9-7-8-10-23(21)31)27(33)28-16-22-24(36-5)15-17(2)29-26(22)32/h7-10,15,18,20H,6,11-14,16H2,1-5H3,(H,28,33)(H,29,32)/t18-/s2
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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))
BDBM50110359
PNG
(CHEMBL3605453)
Show SMILES C[C@H](C1CCOCC1)n1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c2ccccc12
Show InChI InChI=1/C25H31N3O3/c1-15-13-16(2)27-24(29)21(15)14-26-25(30)23-18(4)28(22-8-6-5-7-20(22)23)17(3)19-9-11-31-12-10-19/h5-8,13,17,19H,9-12,14H2,1-4H3,(H,26,30)(H,27,29)/t17-/s2
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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))
BDBM50110356
PNG
(CHEMBL3605456)
Show SMILES COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCOCC2)c2ccccc12
Show InChI InChI=1/C25H31N3O4/c1-15-13-22(31-4)20(24(29)27-15)14-26-25(30)23-17(3)28(21-8-6-5-7-19(21)23)16(2)18-9-11-32-12-10-18/h5-8,13,16,18H,9-12,14H2,1-4H3,(H,26,30)(H,27,29)/t16-/s2
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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))
BDBM50110360
PNG
(CHEMBL3605452)
Show SMILES COC[C@@H](C)n1c(C)c(C(=O)NCc2c(C)cc(C)nc2O)c2ccccc12
Show InChI InChI=1/C22H27N3O3/c1-13-10-14(2)24-21(26)18(13)11-23-22(27)20-16(4)25(15(3)12-28-5)19-9-7-6-8-17(19)20/h6-10,15H,11-12H2,1-5H3,(H,23,27)(H,24,26)/t15-/s2
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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
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
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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
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM26198
PNG
(4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11....)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1ccc(F)cc1c1c2cc[nH]c1=O
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of protein kinase Jak 3


Bioorg Med Chem Lett 12: 1219-23 (2002)


Article DOI: 10.1016/s0960-894x(02)00106-3
BindingDB Entry DOI: 10.7270/Q2JW8D67
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50110358
PNG
(CHEMBL3605454)
Show SMILES C[C@H](C1CCN(C)CC1)n1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c2ccccc12
Show InChI InChI=1/C26H34N4O2/c1-16-14-17(2)28-25(31)22(16)15-27-26(32)24-19(4)30(23-9-7-6-8-21(23)24)18(3)20-10-12-29(5)13-11-20/h6-9,14,18,20H,10-13,15H2,1-5H3,(H,27,32)(H,28,31)/t18-/s2
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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))
BDBM50110350
PNG
(CHEMBL3605446)
Show SMILES C[C@H](c1ccccc1)n1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c2ccccc12
Show InChI InChI=1/C26H27N3O2/c1-16-14-17(2)28-25(30)22(16)15-27-26(31)24-19(4)29(23-13-9-8-12-21(23)24)18(3)20-10-6-5-7-11-20/h5-14,18H,15H2,1-4H3,(H,27,31)(H,28,30)/t18-/s2
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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
Lysine-specific demethylase 5A


(Homo sapiens (Human))
BDBM195608
PNG
(CPI-455)
Show SMILES CC(C)c1c([nH]c2c(cnn2c1=O)C#N)-c1ccccc1
Show InChI InChI=1S/C16H14N4O/c1-10(2)13-14(11-6-4-3-5-7-11)19-15-12(8-17)9-18-20(15)16(13)21/h3-7,9-10,19H,1-2H3
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Genentech Inc



Assay Description
Time-resolved fluorescence resonance energy transfer (TR-FRET) assays were carried out using full-length KDM5 enzymes in 384-well black ProxiPlates (...


Nat Chem Biol 12: 531-8 (2016)


Article DOI: 10.1038/nchembio.2085
BindingDB Entry DOI: 10.7270/Q2CF9NXW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CREB-binding protein/Histone acetyltransferase p300


(Homo sapiens (Human))
BDBM50200375
PNG
(CHEMBL3902514)
Show SMILES CC(=O)N1CCc2c(C1)c(Nc1cccc(c1)-c1ccccc1)nn2CC1CC1
Show InChI InChI=1S/C24H26N4O/c1-17(29)27-13-12-23-22(16-27)24(26-28(23)15-18-10-11-18)25-21-9-5-8-20(14-21)19-6-3-2-4-7-19/h2-9,14,18H,10-13,15-16H2,1H3,(H,25,26)
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Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated ligand from recombinant His-tagged CBP/EP300 (unknown origin) measured after 10 mins by TR-FRET assay


J Med Chem 59: 10549-10563 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01022
BindingDB Entry DOI: 10.7270/Q27083DF
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50110367
PNG
(CHEMBL3605445)
Show SMILES CC(c1ccccc1)n1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c2ccccc12
Show InChI InChI=1/C26H27N3O2/c1-16-14-17(2)28-25(30)22(16)15-27-26(31)24-19(4)29(23-13-9-8-12-21(23)24)18(3)20-10-6-5-7-11-20/h5-14,18H,15H2,1-4H3,(H,27,31)(H,28,30)
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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
Lysine-specific demethylase 5C


(Homo sapiens (Human))
BDBM195608
PNG
(CPI-455)
Show SMILES CC(C)c1c([nH]c2c(cnn2c1=O)C#N)-c1ccccc1
Show InChI InChI=1S/C16H14N4O/c1-10(2)13-14(11-6-4-3-5-7-11)19-15-12(8-17)9-18-20(15)16(13)21/h3-7,9-10,19H,1-2H3
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Genentech Inc



Assay Description
Time-resolved fluorescence resonance energy transfer (TR-FRET) assays were carried out using full-length KDM5 enzymes in 384-well black ProxiPlates (...


Nat Chem Biol 12: 531-8 (2016)


Article DOI: 10.1038/nchembio.2085
BindingDB Entry DOI: 10.7270/Q2CF9NXW
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50110362
PNG
(CHEMBL3605451)
Show SMILES CCC(C)n1c(C)c(C(=O)NCc2c(C)cc(C)nc2O)c2ccccc12
Show InChI InChI=1/C22H27N3O2/c1-6-15(4)25-16(5)20(17-9-7-8-10-19(17)25)22(27)23-12-18-13(2)11-14(3)24-21(18)26/h7-11,15H,6,12H2,1-5H3,(H,23,27)(H,24,26)
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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
Tyrosine-protein kinase JAK1


(Mus musculus)
BDBM26198
PNG
(4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11....)
Show SMILES CC(C)(C)c1nc2c([nH]1)c1ccc(F)cc1c1c2cc[nH]c1=O
Show InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of murine Jak 1 protein kinase


Bioorg Med Chem Lett 12: 1219-23 (2002)


Article DOI: 10.1016/s0960-894x(02)00106-3
BindingDB Entry DOI: 10.7270/Q2JW8D67
More data for this
Ligand-Target Pair
Cat eye syndrome critical region protein 2


(Homo sapiens (Human))
BDBM50269687
PNG
(CHEMBL4073178)
Show SMILES COc1cccc(c1)-c1cc(ncn1)N1CCC(CC1)N(C)C(=O)c1cn(CC=C)c(=O)c2[nH]ccc12
Show InChI InChI=1S/C28H30N6O3/c1-4-12-34-17-23(22-8-11-29-26(22)28(34)36)27(35)32(2)20-9-13-33(14-10-20)25-16-24(30-18-31-25)19-6-5-7-21(15-19)37-3/h4-8,11,15-18,20,29H,1,9-10,12-14H2,2-3H3
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Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-FLAG-tagged CECR2 expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay


ACS Med Chem Lett 8: 737-741 (2017)

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


(Homo sapiens (Human))
BDBM172038
PNG
(US10155002, Compound 44 | US9090562, 143 | US90905...)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C34H44N4O4/c1-5-38(29-10-14-41-15-11-29)32-20-28(27-8-6-26(7-9-27)22-37-12-16-42-17-13-37)19-30(25(32)4)33(39)35-21-31-23(2)18-24(3)36-34(31)40/h6-9,18-20,29H,5,10-17,21-22H2,1-4H3,(H,35,39)(H,36,40)
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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
CREB-binding protein


(Homo sapiens (Human))
BDBM50200384
PNG
(CHEMBL3968533 | US9763922, Example 299)
Show SMILES CC(=O)N1CCc2c(C1)c(Nc1ccc(cc1F)-c1cnn(C)c1)nn2[C@@H]1CCOC1
Show InChI InChI=1/C22H25FN6O2/c1-14(30)28-7-5-21-18(12-28)22(26-29(21)17-6-8-31-13-17)25-20-4-3-15(9-19(20)23)16-10-24-27(2)11-16/h3-4,9-11,17H,5-8,12-13H2,1-2H3,(H,25,26)/t17-/s2
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Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated ligand from CBP (unknown origin) by TR-FRET assay


J Med Chem 59: 10549-10563 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01022
BindingDB Entry DOI: 10.7270/Q27083DF
More data for this
Ligand-Target Pair
CREB-binding protein/Histone acetyltransferase p300


(Homo sapiens (Human))
BDBM50200428
PNG
(CHEMBL3917504 | US9763922, Example 89)
Show SMILES CC(=O)N1CCc2c(C1)c(Nc1ccc(cc1)-c1cnn(C)c1)nn2CC1CC1
Show InChI InChI=1S/C22H26N6O/c1-15(29)27-10-9-21-20(14-27)22(25-28(21)12-16-3-4-16)24-19-7-5-17(6-8-19)18-11-23-26(2)13-18/h5-8,11,13,16H,3-4,9-10,12,14H2,1-2H3,(H,24,25)
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Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated ligand from recombinant His-tagged CBP/EP300 (unknown origin) measured after 10 mins by TR-FRET assay


J Med Chem 59: 10549-10563 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01022
BindingDB Entry DOI: 10.7270/Q27083DF
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))
BDBM195610
PNG
(KDM inhibitor, 3)
Show SMILES CCc1c(C)[nH]c2c(cnn2c1=O)C#N
Show InChI InChI=1S/C10H10N4O/c1-3-8-6(2)13-9-7(4-11)5-12-14(9)10(8)15/h5,13H,3H2,1-2H3
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Genentech Inc



Assay Description
Time-resolved fluorescence resonance energy transfer (TR-FRET) assays were carried out using full-length KDM5 enzymes in 384-well black ProxiPlates (...


Nat Chem Biol 12: 531-8 (2016)


Article DOI: 10.1038/nchembio.2085
BindingDB Entry DOI: 10.7270/Q2CF9NXW
More data for this
Ligand-Target Pair
CREB-binding protein/Histone acetyltransferase p300


(Homo sapiens (Human))
BDBM50200429
PNG
(CHEMBL3981511 | US9763922, Example 67)
Show SMILES CC(=O)N1CCc2c(C1)c(Nc1cccc(c1)-c1cnn(C)c1)nn2CC1CC1
Show InChI InChI=1S/C22H26N6O/c1-15(29)27-9-8-21-20(14-27)22(25-28(21)12-16-6-7-16)24-19-5-3-4-17(10-19)18-11-23-26(2)13-18/h3-5,10-11,13,16H,6-9,12,14H2,1-2H3,(H,24,25)
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Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated ligand from recombinant His-tagged CBP/EP300 (unknown origin) measured after 10 mins by TR-FRET assay


J Med Chem 59: 10549-10563 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01022
BindingDB Entry DOI: 10.7270/Q27083DF
More data for this
Ligand-Target Pair
CREB-binding protein/Histone acetyltransferase p300


(Homo sapiens (Human))
BDBM50200376
PNG
(CHEMBL3896323)
Show SMILES CC(=O)N1CCc2c(C1)c(Nc1ccc(cc1)-c1cnn(C)c1)nn2[C@@H]1CCOC1
Show InChI InChI=1/C22H26N6O2/c1-15(29)27-9-7-21-20(13-27)22(25-28(21)19-8-10-30-14-19)24-18-5-3-16(4-6-18)17-11-23-26(2)12-17/h3-6,11-12,19H,7-10,13-14H2,1-2H3,(H,24,25)/t19-/s2
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Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated ligand from recombinant His-tagged CBP/EP300 (unknown origin) measured after 10 mins by TR-FRET assay


J Med Chem 59: 10549-10563 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01022
BindingDB Entry DOI: 10.7270/Q27083DF
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))
BDBM195608
PNG
(CPI-455)
Show SMILES CC(C)c1c([nH]c2c(cnn2c1=O)C#N)-c1ccccc1
Show InChI InChI=1S/C16H14N4O/c1-10(2)13-14(11-6-4-3-5-7-11)19-15-12(8-17)9-18-20(15)16(13)21/h3-7,9-10,19H,1-2H3
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n/an/a 20n/an/an/an/a7.0n/a



Genentech Inc



Assay Description
Time-resolved fluorescence resonance energy transfer (TR-FRET) assays were carried out using full-length KDM5 enzymes in 384-well black ProxiPlates (...


Nat Chem Biol 12: 531-8 (2016)


Article DOI: 10.1038/nchembio.2085
BindingDB Entry DOI: 10.7270/Q2CF9NXW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CREB-binding protein/Histone acetyltransferase p300


(Homo sapiens (Human))
BDBM50200377
PNG
(CHEMBL3962542 | US9763922, Example 64)
Show SMILES CC(=O)N1CCc2c(C1)c(Nc1cccc(c1)-c1ccncc1)nn2CC1CC1
Show InChI InChI=1S/C23H25N5O/c1-16(29)27-12-9-22-21(15-27)23(26-28(22)14-17-5-6-17)25-20-4-2-3-19(13-20)18-7-10-24-11-8-18/h2-4,7-8,10-11,13,17H,5-6,9,12,14-15H2,1H3,(H,25,26)
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n/an/a 20n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated ligand from recombinant His-tagged CBP/EP300 (unknown origin) measured after 10 mins by TR-FRET assay


J Med Chem 59: 10549-10563 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01022
BindingDB Entry DOI: 10.7270/Q27083DF
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50110366
PNG
(CHEMBL3605447)
Show SMILES C[C@@H](c1ccccc1)n1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c2ccccc12
Show InChI InChI=1/C26H27N3O2/c1-16-14-17(2)28-25(30)22(16)15-27-26(31)24-19(4)29(23-13-9-8-12-21(23)24)18(3)20-10-6-5-7-11-20/h5-14,18H,15H2,1-4H3,(H,27,31)(H,28,30)/t18-/s2
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n/an/a 22n/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
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50010824
PNG
(CHEMBL3264788)
Show SMILES CC1(C)CC(CC(C)(C)N1)NC(=O)c1ccc(Oc2cccc(-c3ccncn3)c2C#N)c(Cl)c1
Show InChI InChI=1S/C27H28ClN5O2/c1-26(2)13-18(14-27(3,4)33-26)32-25(34)17-8-9-24(21(28)12-17)35-23-7-5-6-19(20(23)15-29)22-10-11-30-16-31-22/h5-12,16,18,33H,13-14H2,1-4H3,(H,32,34)
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n/an/a 24n/an/an/an/an/an/a



Constellation Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of wild type EZH2 (unknown origin)


ACS Med Chem Lett 5: 378-83 (2014)


Article DOI: 10.1021/ml400494b
BindingDB Entry DOI: 10.7270/Q2BP04BR
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50178219
PNG
(CHEMBL3814752)
Show SMILES C[C@@H]1CC(=O)Nc2cccc(-c3ccc4n(C)nc(-c5cnn(C)c5)c4c3)c2N1
Show InChI InChI=1/C22H22N6O/c1-13-9-20(29)25-18-6-4-5-16(22(18)24-13)14-7-8-19-17(10-14)21(26-28(19)3)15-11-23-27(2)12-15/h4-8,10-13,24H,9H2,1-3H3,(H,25,29)/t13-/s2
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n/an/a 30n/an/an/an/an/an/a



Constellation Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of biotinylated ligand from recombinant His-tagged CBP (unknown origin) incubated for 10 mins by TR-FRET assay


ACS Med Chem Lett 7: 531-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00075
BindingDB Entry DOI: 10.7270/Q20G3N3S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CREB-binding protein/Histone acetyltransferase p300


(Homo sapiens (Human))
BDBM50200397
PNG
(CHEMBL3973515 | US9763922, Example 79)
Show SMILES CC(=O)N1CCc2c(C1)c(Nc1cccc(c1)-c1ccccn1)nn2CC1CC1
Show InChI InChI=1S/C23H25N5O/c1-16(29)27-12-10-22-20(15-27)23(26-28(22)14-17-8-9-17)25-19-6-4-5-18(13-19)21-7-2-3-11-24-21/h2-7,11,13,17H,8-10,12,14-15H2,1H3,(H,25,26)
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Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated ligand from recombinant His-tagged CBP/EP300 (unknown origin) measured after 10 mins by TR-FRET assay


J Med Chem 59: 10549-10563 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01022
BindingDB Entry DOI: 10.7270/Q27083DF
More data for this
Ligand-Target Pair
CREB-binding protein/Histone acetyltransferase p300


(Homo sapiens (Human))
BDBM50200423
PNG
(CHEMBL3911524)
Show SMILES CC(=O)N1CCc2c(C1)c(Nc1cccc(c1)-c1cc[nH]n1)nn2CC1CC1
Show InChI InChI=1S/C21H24N6O/c1-14(28)26-10-8-20-18(13-26)21(25-27(20)12-15-5-6-15)23-17-4-2-3-16(11-17)19-7-9-22-24-19/h2-4,7,9,11,15H,5-6,8,10,12-13H2,1H3,(H,22,24)(H,23,25)
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Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated ligand from recombinant His-tagged CBP/EP300 (unknown origin) measured after 10 mins by TR-FRET assay


J Med Chem 59: 10549-10563 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01022
BindingDB Entry DOI: 10.7270/Q27083DF
More data for this
Ligand-Target Pair
CREB-binding protein/Histone acetyltransferase p300


(Homo sapiens (Human))
BDBM50200383
PNG
(CHEMBL3938408 | US9763922, Example 73)
Show SMILES CC(=O)N1CCc2c(C1)c(Nc1cccc(c1)-c1ccnn1C)nn2CC1CC1
Show InChI InChI=1S/C22H26N6O/c1-15(29)27-11-9-21-19(14-27)22(25-28(21)13-16-6-7-16)24-18-5-3-4-17(12-18)20-8-10-23-26(20)2/h3-5,8,10,12,16H,6-7,9,11,13-14H2,1-2H3,(H,24,25)
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Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated ligand from recombinant His-tagged CBP/EP300 (unknown origin) measured after 10 mins by TR-FRET assay


J Med Chem 59: 10549-10563 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01022
BindingDB Entry DOI: 10.7270/Q27083DF
More data for this
Ligand-Target Pair
Histone acetyltransferase p300/Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM50200384
PNG
(CHEMBL3968533 | US9763922, Example 299)
Show SMILES CC(=O)N1CCc2c(C1)c(Nc1ccc(cc1F)-c1cnn(C)c1)nn2[C@@H]1CCOC1
Show InChI InChI=1/C22H25FN6O2/c1-14(30)28-7-5-21-18(12-28)22(26-29(21)17-6-8-31-13-17)25-20-4-3-15(9-19(20)23)16-10-24-27(2)11-16/h3-4,9-11,17H,5-8,12-13H2,1-2H3,(H,25,26)/t17-/s2
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Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated ligand from recombinant His-tagged EP300 (unknown origin) measured after 10 mins by TR-FRET assay


J Med Chem 59: 10549-10563 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01022
BindingDB Entry DOI: 10.7270/Q27083DF
More data for this
Ligand-Target Pair
CREB-binding protein/Histone acetyltransferase p300


(Homo sapiens (Human))
BDBM50200390
PNG
(CHEMBL3892467 | US9763922, Example 70)
Show SMILES CC(=O)N1CCc2c(C1)c(Nc1cccc(c1)-c1cn[nH]c1)nn2CC1CC1
Show InChI InChI=1S/C21H24N6O/c1-14(28)26-8-7-20-19(13-26)21(25-27(20)12-15-5-6-15)24-18-4-2-3-16(9-18)17-10-22-23-11-17/h2-4,9-11,15H,5-8,12-13H2,1H3,(H,22,23)(H,24,25)
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Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated ligand from recombinant His-tagged CBP/EP300 (unknown origin) measured after 10 mins by TR-FRET assay


J Med Chem 59: 10549-10563 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01022
BindingDB Entry DOI: 10.7270/Q27083DF
More data for this
Ligand-Target Pair
CREB-binding protein/Histone acetyltransferase p300


(Homo sapiens (Human))
BDBM50200427
PNG
(CHEMBL3924330 | US9763922, Example 179)
Show SMILES CC(=O)N1CCc2c(C1)c(Nc1ccc(cc1)-c1cnn(C)c1)nn2[C@H]1CCOC1
Show InChI InChI=1/C22H26N6O2/c1-15(29)27-9-7-21-20(13-27)22(25-28(21)19-8-10-30-14-19)24-18-5-3-16(4-6-18)17-11-23-26(2)12-17/h3-6,11-12,19H,7-10,13-14H2,1-2H3,(H,24,25)/t19-/s2
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Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated ligand from recombinant His-tagged CBP/EP300 (unknown origin) measured after 10 mins by TR-FRET assay


J Med Chem 59: 10549-10563 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01022
BindingDB Entry DOI: 10.7270/Q27083DF
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM188519
PNG
(SGC-CBP30)
Show SMILES COc1ccc(CCc2nc3cc(ccc3n2C[C@H](C)N2CCOCC2)-c2c(C)noc2C)cc1Cl
Show InChI InChI=1/C28H33ClN4O3/c1-18(32-11-13-35-14-12-32)17-33-25-8-7-22(28-19(2)31-36-20(28)3)16-24(25)30-27(33)10-6-21-5-9-26(34-4)23(29)15-21/h5,7-9,15-16,18H,6,10-14,17H2,1-4H3/t18-/s2
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n/an/a 30n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated ligand from CBP (unknown origin) by TR-FRET assay


J Med Chem 59: 10549-10563 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01022
BindingDB Entry DOI: 10.7270/Q27083DF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CREB-binding protein/Histone acetyltransferase p300


(Homo sapiens (Human))
BDBM50200431
PNG
(CHEMBL3889679 | US9763922, Example 218)
Show SMILES CC(C)NC(=O)c1cccc(Nc2nn(CC3CC3)c3CCN(Cc23)C(C)=O)c1
Show InChI InChI=1S/C22H29N5O2/c1-14(2)23-22(29)17-5-4-6-18(11-17)24-21-19-13-26(15(3)28)10-9-20(19)27(25-21)12-16-7-8-16/h4-6,11,14,16H,7-10,12-13H2,1-3H3,(H,23,29)(H,24,25)
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Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated ligand from recombinant His-tagged CBP/EP300 (unknown origin) measured after 10 mins by TR-FRET assay


J Med Chem 59: 10549-10563 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01022
BindingDB Entry DOI: 10.7270/Q27083DF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CREB-binding protein/Histone acetyltransferase p300


(Homo sapiens (Human))
BDBM50200430
PNG
(CHEMBL3893541 | US9763922, Example 63)
Show SMILES CC(=O)N1CCc2c(C1)c(Nc1cccc(c1)-c1cccnc1)nn2CC1CC1
Show InChI InChI=1S/C23H25N5O/c1-16(29)27-11-9-22-21(15-27)23(26-28(22)14-17-7-8-17)25-20-6-2-4-18(12-20)19-5-3-10-24-13-19/h2-6,10,12-13,17H,7-9,11,14-15H2,1H3,(H,25,26)
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Genentech

Curated by ChEMBL


Assay Description
Displacement of biotinylated ligand from recombinant His-tagged CBP/EP300 (unknown origin) measured after 10 mins by TR-FRET assay


J Med Chem 59: 10549-10563 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01022
BindingDB Entry DOI: 10.7270/Q27083DF
More data for this
Ligand-Target Pair
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