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Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 7925   
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
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM223987
PNG
(A-395 (5) | rac-(3R,4S)-1-(7-fluoro-2,3-dihydro-1H...)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1ccc(cc1)N1CCN(CC1)S(C)(=O)=O)C1CCc2cccc(F)c12 |r,w:24.26|
Show InChI InChI=1/C26H35FN4O2S/c1-28(2)25-18-30(24-12-9-20-5-4-6-23(27)26(20)24)17-22(25)19-7-10-21(11-8-19)29-13-15-31(16-14-29)34(3,32)33/h4-8,10-11,22,24-25H,9,12-18H2,1-3H3/t22-,24?,25+/s2
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0.400 -53.6n/an/an/an/an/a7.525



AbbVie Inc.



Assay Description
For the assay, compounds were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM to ~850 pM using an Echo 550 Acousti...


Nat Chem Biol 13: 389-395 (2017)


Article DOI: 10.1038/nchembio.2306
BindingDB Entry DOI: 10.7270/Q2NG4PGD
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM223987
PNG
(A-395 (5) | rac-(3R,4S)-1-(7-fluoro-2,3-dihydro-1H...)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1ccc(cc1)N1CCN(CC1)S(C)(=O)=O)C1CCc2cccc(F)c12 |r,w:24.26|
Show InChI InChI=1/C26H35FN4O2S/c1-28(2)25-18-30(24-12-9-20-5-4-6-23(27)26(20)24)17-22(25)19-7-10-21(11-8-19)29-13-15-31(16-14-29)34(3,32)33/h4-8,10-11,22,24-25H,9,12-18H2,1-3H3/t22-,24?,25+/s2
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0.5 -53.1n/an/an/an/an/a7.525



AbbVie Inc.



Assay Description
For the assay, compounds were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM to ~850 pM using an Echo 550 Acousti...


Nat Chem Biol 13: 389-395 (2017)


Article DOI: 10.1038/nchembio.2306
BindingDB Entry DOI: 10.7270/Q2NG4PGD
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM223986
PNG
((3R,4S)-1-[(1S)-7-fluoroindan-1-yl]-N,N-dimethyl-4...)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1cn(C)c2ccccc12)[C@H]1CCc2cccc(F)c12 |r|
Show InChI InChI=1/C24H28FN3/c1-26(2)23-15-28(22-12-11-16-7-6-9-20(25)24(16)22)14-19(23)18-13-27(3)21-10-5-4-8-17(18)21/h4-10,13,19,22-23H,11-12,14-15H2,1-3H3/t19-,22+,23+/s2
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1 -51.4n/an/an/an/an/a7.525



AbbVie Inc.



Assay Description
For the assay, compounds were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM to ~850 pM using an Echo 550 Acousti...


Nat Chem Biol 13: 389-395 (2017)


Article DOI: 10.1038/nchembio.2306
BindingDB Entry DOI: 10.7270/Q2NG4PGD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM223985
PNG
(rac-(3R,4S)-1-(2-fluoro-6-methylbenzyl)-N,N-dimeth...)
Show SMILES CN(C)[C@H]1CN(Cc2c(C)cccc2F)C[C@@H]1c1cn(C)c2ccccc12 |r|
Show InChI InChI=1/C23H28FN3/c1-16-8-7-10-21(24)18(16)13-27-14-20(23(15-27)25(2)3)19-12-26(4)22-11-6-5-9-17(19)22/h5-12,20,23H,13-15H2,1-4H3/t20-,23+/s2
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4 -47.9n/an/an/an/an/a7.525



AbbVie Inc.



Assay Description
For the assay, compounds were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM to ~850 pM using an Echo 550 Acousti...


Nat Chem Biol 13: 389-395 (2017)


Article DOI: 10.1038/nchembio.2306
BindingDB Entry DOI: 10.7270/Q2NG4PGD
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM223984
PNG
(rac-(3R,4S)-1-(2-methoxybenzyl)-N,N-dimethyl-4-(1-...)
Show SMILES COc1ccccc1CN1C[C@@H]([C@H](C1)c1cn(C)c2ccccc12)N(C)C |r|
Show InChI InChI=1/C23H29N3O/c1-24(2)22-16-26(13-17-9-5-8-12-23(17)27-4)15-20(22)19-14-25(3)21-11-7-6-10-18(19)21/h5-12,14,20,22H,13,15-16H2,1-4H3/t20-,22+/s2
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1.20E+3 -33.8n/an/an/an/an/a7.525



AbbVie Inc.



Assay Description
For the assay, compounds were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM to ~850 pM using an Echo 550 Acousti...


Nat Chem Biol 13: 389-395 (2017)


Article DOI: 10.1038/nchembio.2306
BindingDB Entry DOI: 10.7270/Q2NG4PGD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM223989
PNG
(A-395N (6))
Show SMILES CN(C)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(cc1)N1CCN(CC1)S(C)(=O)=O |r|
Show InChI InChI=1/C24H34N4O2S/c1-25(2)24-19-26(17-20-7-5-4-6-8-20)18-23(24)21-9-11-22(12-10-21)27-13-15-28(16-14-27)31(3,29)30/h4-12,23-24H,13-19H2,1-3H3/t23-,24+/s2
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1.83E+3 -32.7n/an/an/an/an/a7.525



AbbVie Inc.



Assay Description
For the assay, compounds were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM to ~850 pM using an Echo 550 Acousti...


Nat Chem Biol 13: 389-395 (2017)


Article DOI: 10.1038/nchembio.2306
BindingDB Entry DOI: 10.7270/Q2NG4PGD
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM223987
PNG
(A-395 (5) | rac-(3R,4S)-1-(7-fluoro-2,3-dihydro-1H...)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1ccc(cc1)N1CCN(CC1)S(C)(=O)=O)C1CCc2cccc(F)c12 |r,w:24.26|
Show InChI InChI=1/C26H35FN4O2S/c1-28(2)25-18-30(24-12-9-20-5-4-6-23(27)26(20)24)17-22(25)19-7-10-21(11-8-19)29-13-15-31(16-14-29)34(3,32)33/h4-8,10-11,22,24-25H,9,12-18H2,1-3H3/t22-,24?,25+/s2
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n/an/a 7.51n/an/an/an/a7.525



AbbVie Inc.



Assay Description
For the assay, compounds or nonbiotinylated H3(23-34) peptide were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM...


Nat Chem Biol 13: 389-395 (2017)


Article DOI: 10.1038/nchembio.2306
BindingDB Entry DOI: 10.7270/Q2NG4PGD
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM223987
PNG
(A-395 (5) | rac-(3R,4S)-1-(7-fluoro-2,3-dihydro-1H...)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1ccc(cc1)N1CCN(CC1)S(C)(=O)=O)C1CCc2cccc(F)c12 |r,w:24.26|
Show InChI InChI=1/C26H35FN4O2S/c1-28(2)25-18-30(24-12-9-20-5-4-6-23(27)26(20)24)17-22(25)19-7-10-21(11-8-19)29-13-15-31(16-14-29)34(3,32)33/h4-8,10-11,22,24-25H,9,12-18H2,1-3H3/t22-,24?,25+/s2
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n/an/a 18n/an/an/an/an/a23



AbbVie Inc.



Assay Description
IC50 values were determined for compounds A-395 and A-395N at 75 nM of EZH2 trimeric complex (EZH2-EED-SUZ12), 3 μM of human nucleosome and 1 &#...


Nat Chem Biol 13: 389-395 (2017)


Article DOI: 10.1038/nchembio.2306
BindingDB Entry DOI: 10.7270/Q2NG4PGD
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM70577
PNG
(H3 peptide)
Show SMILES CSCC[C@H](\N=C(/O)[C@H](C)\N=C(/O)[C@H](Cc1ccc(O)cc1)\N=C(/O)[C@H](Cc1ccccc1)\N=C(/O)C\N=C(/O)C\N=C(/O)[C@H](CCCNC(N)=N)\N=C(/O)[C@H](C)\N=C(/O)[C@@H](N)CS)C(\O)=N\[C@@H](CC(O)=O)C(\O)=N\[C@@H](Cc1ccc(O)cc1)C(\O)=N\[C@@H](Cc1c[nH]c2ccccc12)C(\O)=N\[C@@H](CCC(O)=N)C(\O)=N\C\C(O)=N\[C@@H](CCC(O)=N)C(\O)=N\CC(O)=O
Show InChI InChI=1S/C80H108N22O23S2/c1-41(92-70(116)50(81)40-126)68(114)96-52(14-9-28-86-80(84)85)71(117)89-36-63(107)88-37-64(108)95-56(30-43-10-5-4-6-11-43)76(122)99-57(31-44-15-19-47(103)20-16-44)75(121)93-42(2)69(115)97-55(27-29-127-3)74(120)102-60(34-66(110)111)79(125)100-58(32-45-17-21-48(104)22-18-45)77(123)101-59(33-46-35-87-51-13-8-7-12-49(46)51)78(124)98-54(24-26-62(83)106)73(119)90-38-65(109)94-53(23-25-61(82)105)72(118)91-39-67(112)113/h4-8,10-13,15-22,35,41-42,50,52-60,87,103-104,126H,9,14,23-34,36-40,81H2,1-3H3,(H2,82,105)(H2,83,106)(H,88,107)(H,89,117)(H,90,119)(H,91,118)(H,92,116)(H,93,121)(H,94,109)(H,95,108)(H,96,114)(H,97,115)(H,98,124)(H,99,122)(H,100,125)(H,101,123)(H,102,120)(H,110,111)(H,112,113)(H4,84,85,86)/t41-,42-,50-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1
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n/an/a 18.1n/an/an/an/a7.525



AbbVie Inc.



Assay Description
For the assay, compounds or nonbiotinylated H3(23-34) peptide were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM...


Nat Chem Biol 13: 389-395 (2017)


Article DOI: 10.1038/nchembio.2306
BindingDB Entry DOI: 10.7270/Q2NG4PGD
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM223989
PNG
(A-395N (6))
Show SMILES CN(C)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(cc1)N1CCN(CC1)S(C)(=O)=O |r|
Show InChI InChI=1/C24H34N4O2S/c1-25(2)24-19-26(17-20-7-5-4-6-8-20)18-23(24)21-9-11-22(12-10-21)27-13-15-28(16-14-27)31(3,29)30/h4-12,23-24H,13-19H2,1-3H3/t23-,24+/s2
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n/an/a 1.32E+3n/an/an/an/a7.525



AbbVie Inc.



Assay Description
For the assay, compounds or nonbiotinylated H3(23-34) peptide were dispensed in assay-ready plates using a three-fold serial dilution from 50 μM...


Nat Chem Biol 13: 389-395 (2017)


Article DOI: 10.1038/nchembio.2306
BindingDB Entry DOI: 10.7270/Q2NG4PGD
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM223989
PNG
(A-395N (6))
Show SMILES CN(C)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(cc1)N1CCN(CC1)S(C)(=O)=O |r|
Show InChI InChI=1/C24H34N4O2S/c1-25(2)24-19-26(17-20-7-5-4-6-8-20)18-23(24)21-9-11-22(12-10-21)27-13-15-28(16-14-27)31(3,29)30/h4-12,23-24H,13-19H2,1-3H3/t23-,24+/s2
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n/an/a>5.00E+4n/an/an/an/an/a23



AbbVie Inc.



Assay Description
IC50 values were determined for compounds A-395 and A-395N at 75 nM of EZH2 trimeric complex (EZH2-EED-SUZ12), 3 μM of human nucleosome and 1 &#...


Nat Chem Biol 13: 389-395 (2017)


Article DOI: 10.1038/nchembio.2306
BindingDB Entry DOI: 10.7270/Q2NG4PGD
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM223987
PNG
(A-395 (5) | rac-(3R,4S)-1-(7-fluoro-2,3-dihydro-1H...)
Show SMILES CN(C)[C@H]1CN(C[C@@H]1c1ccc(cc1)N1CCN(CC1)S(C)(=O)=O)C1CCc2cccc(F)c12 |r,w:24.26|
Show InChI InChI=1/C26H35FN4O2S/c1-28(2)25-18-30(24-12-9-20-5-4-6-23(27)26(20)24)17-22(25)19-7-10-21(11-8-19)29-13-15-31(16-14-29)34(3,32)33/h4-8,10-11,22,24-25H,9,12-18H2,1-3H3/t22-,24?,25+/s2
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n/an/an/a 1.5n/an/an/a7.420



AbbVie Inc.



Assay Description
SPR studies were performed using a Biacore T200 (GE Health Sciences Inc.) at 20 C. Approximately 8,400 response units (RU) of biotinylated EED was c...


Nat Chem Biol 13: 389-395 (2017)


Article DOI: 10.1038/nchembio.2306
BindingDB Entry DOI: 10.7270/Q2NG4PGD
More data for this
Ligand-Target Pair