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Compile Data Set for Download or QSAR

Found 124 hits with Last Name = 'wang' and Initial = 'jj'   
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
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM103302
PNG
(SCH772984 | US8546404, 6)
Show SMILES O=C(CN1CC[C@@H](C1)C(=O)Nc1ccc2[nH]nc(-c3ccncc3)c2c1)N1CCN(CC1)c1ccc(cc1)-c1ncccn1 |r|
Show InChI InChI=1S/C33H33N9O2/c43-30(42-18-16-41(17-19-42)27-5-2-24(3-6-27)32-35-11-1-12-36-32)22-40-15-10-25(21-40)33(44)37-26-4-7-29-28(20-26)31(39-38-29)23-8-13-34-14-9-23/h1-9,11-14,20,25H,10,15-19,21-22H2,(H,37,44)(H,38,39)/t25-/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Merck Sharp & Dohme

US Patent


Assay Description
Activated ERK2 activity was determined in the IMAP assay format.


US Patent US8546404 (2013)


BindingDB Entry DOI: 10.7270/Q2959G61
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM103295
PNG
(US8546404, 462)
Show SMILES CO[C@]1(CCN(CC(=O)N2CCN(CC2)c2ccc(cc2)-c2ncccn2)C1)C(=O)Nc1ccc2[nH]nc(-c3ccc(F)cc3)c2c1 |r|
Show InChI InChI=1S/C35H35FN8O3/c1-47-35(34(46)39-27-9-12-30-29(21-27)32(41-40-30)24-3-7-26(36)8-4-24)13-16-42(23-35)22-31(45)44-19-17-43(18-20-44)28-10-5-25(6-11-28)33-37-14-2-15-38-33/h2-12,14-15,21H,13,16-20,22-23H2,1H3,(H,39,46)(H,40,41)/t35-/m0/s1
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Merck Sharp & Dohme

US Patent


Assay Description
Activated ERK2 activity was determined in the IMAP assay format.


US Patent US8546404 (2013)


BindingDB Entry DOI: 10.7270/Q2959G61
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM103292
PNG
(US8546404, 1729 | US8546404, 469)
Show SMILES CO[C@]1(CCN(CC(=O)N2CCC(=CC2)c2ccc(cc2)-c2ncccn2)C1)C(=O)Nc1ccc2[nH]nc(-c3ccnc(c3)C3CC3)c2c1 |r,c:12|
Show InChI InChI=1S/C38H38N8O3/c1-49-38(37(48)42-30-9-10-32-31(22-30)35(44-43-32)29-11-17-39-33(21-29)27-5-6-27)14-20-45(24-38)23-34(47)46-18-12-26(13-19-46)25-3-7-28(8-4-25)36-40-15-2-16-41-36/h2-4,7-12,15-17,21-22,27H,5-6,13-14,18-20,23-24H2,1H3,(H,42,48)(H,43,44)/t38-/m0/s1
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Merck Sharp & Dohme

US Patent


Assay Description
Activated ERK2 activity was determined in the IMAP assay format.


US Patent US8546404 (2013)


BindingDB Entry DOI: 10.7270/Q2959G61
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM103292
PNG
(US8546404, 1729 | US8546404, 469)
Show SMILES CO[C@]1(CCN(CC(=O)N2CCC(=CC2)c2ccc(cc2)-c2ncccn2)C1)C(=O)Nc1ccc2[nH]nc(-c3ccnc(c3)C3CC3)c2c1 |r,c:12|
Show InChI InChI=1S/C38H38N8O3/c1-49-38(37(48)42-30-9-10-32-31(22-30)35(44-43-32)29-11-17-39-33(21-29)27-5-6-27)14-20-45(24-38)23-34(47)46-18-12-26(13-19-46)25-3-7-28(8-4-25)36-40-15-2-16-41-36/h2-4,7-12,15-17,21-22,27H,5-6,13-14,18-20,23-24H2,1H3,(H,42,48)(H,43,44)/t38-/m0/s1
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Merck Sharp & Dohme

US Patent


Assay Description
Activated ERK2 activity was determined in the IMAP assay format.


US Patent US8546404 (2013)


BindingDB Entry DOI: 10.7270/Q2959G61
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM34531
PNG
(US8546404, 459)
Show SMILES CO[C@]1(CCN(CC(=O)N2CCC(CC2)c2ccc(cc2)-c2ncccn2)C1)C(=O)Nc1ccc2[nH]nc(-c3ccnc(c3)C3CC3)c2c1 |r|
Show InChI InChI=1S/C17H13N3O3S/c21-16(15-9-22-13-3-1-2-4-14(13)23-15)20-17-19-12(10-24-17)11-5-7-18-8-6-11/h1-8,10,15H,9H2,(H,19,20,21)
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Merck Sharp & Dohme

US Patent


Assay Description
Activated ERK2 activity was determined in the IMAP assay format.


US Patent US8546404 (2013)


BindingDB Entry DOI: 10.7270/Q2959G61
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM103293
PNG
(US8546404, 480)
Show SMILES CO[C@]1(CCN(CC(=O)N2CCC(=CC2)c2ccc(cc2)-c2ncccn2)C1)C(=O)Nc1ccc2[nH]nc(-c3ccc(F)cc3)c2c1 |r,c:12|
Show InChI InChI=1S/C36H34FN7O3/c1-47-36(35(46)40-29-11-12-31-30(21-29)33(42-41-31)26-7-9-28(37)10-8-26)15-20-43(23-36)22-32(45)44-18-13-25(14-19-44)24-3-5-27(6-4-24)34-38-16-2-17-39-34/h2-13,16-17,21H,14-15,18-20,22-23H2,1H3,(H,40,46)(H,41,42)/t36-/m0/s1
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Merck Sharp & Dohme

US Patent


Assay Description
Activated ERK2 activity was determined in the IMAP assay format.


US Patent US8546404 (2013)


BindingDB Entry DOI: 10.7270/Q2959G61
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM103296
PNG
(US8546404, 622)
Show SMILES CCNc1nnc(o1)-c1ccc(C2=CCN(CC2)C(=O)CN2CC[C@@](C2)(OC)C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)c(F)c1 |r,t:13|
Show InChI InChI=1S/C36H36F2N8O4/c1-3-39-35-44-43-33(50-35)24-6-10-27(29(38)18-24)22-12-15-46(16-13-22)31(47)20-45-17-14-36(21-45,49-2)34(48)40-26-9-11-30-28(19-26)32(42-41-30)23-4-7-25(37)8-5-23/h4-12,18-19H,3,13-17,20-21H2,1-2H3,(H,39,44)(H,40,48)(H,41,42)/t36-/m0/s1
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Merck Sharp & Dohme

US Patent


Assay Description
Activated ERK2 activity was determined in the IMAP assay format.


US Patent US8546404 (2013)


BindingDB Entry DOI: 10.7270/Q2959G61
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM103294
PNG
(US8546404, 487)
Show SMILES CO[C@]1(CCN(CC(=O)N2CCC(=CC2)c2ccc(cc2)-c2ncccn2)C1)C(=O)Nc1ccc2[nH]nc(-c3ccnc(C)c3)c2c1 |r,c:12|
Show InChI InChI=1S/C36H36N8O3/c1-24-20-28(10-16-37-24)33-30-21-29(8-9-31(30)41-42-33)40-35(46)36(47-2)13-19-43(23-36)22-32(45)44-17-11-26(12-18-44)25-4-6-27(7-5-25)34-38-14-3-15-39-34/h3-11,14-16,20-21H,12-13,17-19,22-23H2,1-2H3,(H,40,46)(H,41,42)/t36-/m0/s1
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Merck Sharp & Dohme

US Patent


Assay Description
Activated ERK2 activity was determined in the IMAP assay format.


US Patent US8546404 (2013)


BindingDB Entry DOI: 10.7270/Q2959G61
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM34529
PNG
(US8546404, 479 | US8546404, 489)
Show SMILES CO[C@]1(CCN(CC(=O)N2CCC(CC2)c2ccc(cc2)-c2ncccn2)C1)C(=O)Nc1ccc2[nH]nc(-c3ccc(F)cc3)c2c1 |r|
Show InChI InChI=1S/C14H20N4O4S/c1-4-6-7-18-10-11(17(3)13(21)16-12(10)20)15-14(18)23-8-9(19)22-5-2/h4-8H2,1-3H3,(H,16,20,21)
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Merck Sharp & Dohme

US Patent


Assay Description
Activated ERK2 activity was determined in the IMAP assay format.


US Patent US8546404 (2013)


BindingDB Entry DOI: 10.7270/Q2959G61
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM34529
PNG
(US8546404, 479 | US8546404, 489)
Show SMILES CO[C@]1(CCN(CC(=O)N2CCC(CC2)c2ccc(cc2)-c2ncccn2)C1)C(=O)Nc1ccc2[nH]nc(-c3ccc(F)cc3)c2c1 |r|
Show InChI InChI=1S/C14H20N4O4S/c1-4-6-7-18-10-11(17(3)13(21)16-12(10)20)15-14(18)23-8-9(19)22-5-2/h4-8H2,1-3H3,(H,16,20,21)
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Merck Sharp & Dohme

US Patent


Assay Description
Activated ERK2 activity was determined in the IMAP assay format.


US Patent US8546404 (2013)


BindingDB Entry DOI: 10.7270/Q2959G61
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM34529
PNG
(US8546404, 479 | US8546404, 489)
Show SMILES CO[C@]1(CCN(CC(=O)N2CCC(CC2)c2ccc(cc2)-c2ncccn2)C1)C(=O)Nc1ccc2[nH]nc(-c3ccc(F)cc3)c2c1 |r|
Show InChI InChI=1S/C14H20N4O4S/c1-4-6-7-18-10-11(17(3)13(21)16-12(10)20)15-14(18)23-8-9(19)22-5-2/h4-8H2,1-3H3,(H,16,20,21)
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Merck Sharp & Dohme

US Patent


Assay Description
Activated ERK2 activity was determined in the IMAP assay format.


US Patent US8546404 (2013)


BindingDB Entry DOI: 10.7270/Q2959G61
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM103297
PNG
(US8546404, 613)
Show SMILES CS[C@]1(CCN(CC(=O)N2CCC(=CC2)c2ccc(cc2)-c2ncccn2)C1)C(=O)Nc1ccc2[nH]nc(-c3ccc(F)cc3)c2c1 |r,c:12|
Show InChI InChI=1S/C36H34FN7O2S/c1-47-36(35(46)40-29-11-12-31-30(21-29)33(42-41-31)26-7-9-28(37)10-8-26)15-20-43(23-36)22-32(45)44-18-13-25(14-19-44)24-3-5-27(6-4-24)34-38-16-2-17-39-34/h2-13,16-17,21H,14-15,18-20,22-23H2,1H3,(H,40,46)(H,41,42)/t36-/m0/s1
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Merck Sharp & Dohme

US Patent


Assay Description
Activated ERK2 activity was determined in the IMAP assay format.


US Patent US8546404 (2013)


BindingDB Entry DOI: 10.7270/Q2959G61
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM103289
PNG
(US8546404, 336)
Show SMILES COC[C@]1(CCN(CC(=O)N2CCC(=CC2)c2ccc(cc2)-c2ncccn2)C1)C(=O)Nc1ccc2[nH]nc(-c3ccnc(c3)C3CC3)c2c1 |r,c:13|
Show InChI InChI=1S/C39H40N8O3/c1-50-25-39(38(49)43-31-9-10-33-32(22-31)36(45-44-33)30-11-17-40-34(21-30)28-5-6-28)14-20-46(24-39)23-35(48)47-18-12-27(13-19-47)26-3-7-29(8-4-26)37-41-15-2-16-42-37/h2-4,7-12,15-17,21-22,28H,5-6,13-14,18-20,23-25H2,1H3,(H,43,49)(H,44,45)/t39-/m1/s1
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Merck Sharp & Dohme

US Patent


Assay Description
Activated ERK2 activity was determined in the IMAP assay format.


US Patent US8546404 (2013)


BindingDB Entry DOI: 10.7270/Q2959G61
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM103300
PNG
(US8546404, 571)
Show SMILES C[C@@H]1CN(CCN1C(=O)CN1CCC(C1)(C#C)C(=O)Nc1ccc2[nH]nc(-c3ccc(F)cc3)c2c1)c1ccc(cn1)-c1ncccn1 |r|
Show InChI InChI=1S/C36H34FN9O2/c1-3-36(35(48)41-28-10-11-30-29(19-28)33(43-42-30)25-5-8-27(37)9-6-25)13-16-44(23-36)22-32(47)46-18-17-45(21-24(46)2)31-12-7-26(20-40-31)34-38-14-4-15-39-34/h1,4-12,14-15,19-20,24H,13,16-18,21-23H2,2H3,(H,41,48)(H,42,43)/t24-,36?/m1/s1
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Merck Sharp & Dohme

US Patent


Assay Description
Activated ERK2 activity was determined in the IMAP assay format.


US Patent US8546404 (2013)


BindingDB Entry DOI: 10.7270/Q2959G61
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM103298
PNG
(US8546404, 825)
Show SMILES CO[C@]1(CCN(CC(=O)N2CCC(=CC2)c2ccc(cc2F)-c2ncccn2)C1)C(=O)Nc1ccc2[nH]nc(-c3ccc(F)cc3)c2c1 |r,c:12|
Show InChI InChI=1S/C36H33F2N7O3/c1-48-36(35(47)41-27-8-10-31-29(20-27)33(43-42-31)24-3-6-26(37)7-4-24)13-18-44(22-36)21-32(46)45-16-11-23(12-17-45)28-9-5-25(19-30(28)38)34-39-14-2-15-40-34/h2-11,14-15,19-20H,12-13,16-18,21-22H2,1H3,(H,41,47)(H,42,43)/t36-/m0/s1
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Merck Sharp & Dohme

US Patent


Assay Description
Activated ERK2 activity was determined in the IMAP assay format.


US Patent US8546404 (2013)


BindingDB Entry DOI: 10.7270/Q2959G61
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM103291
PNG
(US8546404, 413)
Show SMILES COC[C@]1(CCN(CC(=O)N2CCC(=CC2)c2ccc(cc2)-c2ncccn2)C1)C(=O)Nc1ccc2[nH]nc(-c3ccnc(c3)C(F)(F)F)c2c1 |r,c:13|
Show InChI InChI=1S/C37H35F3N8O3/c1-51-23-36(35(50)44-28-7-8-30-29(20-28)33(46-45-30)27-9-15-41-31(19-27)37(38,39)40)12-18-47(22-36)21-32(49)48-16-10-25(11-17-48)24-3-5-26(6-4-24)34-42-13-2-14-43-34/h2-10,13-15,19-20H,11-12,16-18,21-23H2,1H3,(H,44,50)(H,45,46)/t36-/m1/s1
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Merck Sharp & Dohme

US Patent


Assay Description
Activated ERK2 activity was determined in the IMAP assay format.


US Patent US8546404 (2013)


BindingDB Entry DOI: 10.7270/Q2959G61
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Mus musculus (Mouse))
BDBM103290
PNG
(US8546404, 412)
Show SMILES COC[C@]1(CCN(CC(=O)N2CCC(=CC2)c2ccc(cc2)-c2ncccn2)C1)C(=O)Nc1ccc2[nH]nc(-c3ccc(F)cc3)c2c1 |r,c:13|
Show InChI InChI=1S/C37H36FN7O3/c1-48-24-37(36(47)41-30-11-12-32-31(21-30)34(43-42-32)27-7-9-29(38)10-8-27)15-20-44(23-37)22-33(46)45-18-13-26(14-19-45)25-3-5-28(6-4-25)35-39-16-2-17-40-35/h2-13,16-17,21H,14-15,18-20,22-24H2,1H3,(H,41,47)(H,42,43)/t37-/m1/s1
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Merck Sharp & Dohme

US Patent


Assay Description
Activated ERK2 activity was determined in the IMAP assay format.


US Patent US8546404 (2013)


BindingDB Entry DOI: 10.7270/Q2959G61
More data for this
Ligand-Target Pair
NAD-Dependent Deacetylase Sirtuin-1


(Homo sapiens (Human))
BDBM50178769
PNG
((+/-)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-c...)
Show SMILES NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
Show InChI InChI=1S/C13H13ClN2O/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(15)17)12(8)16-11/h4-6,9,16H,1-3H2,(H2,15,17)
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MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human recombinant SIRT1 expressed in Escherichia coli using Cbz-Lys(Ac)-AMC as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 2514-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.068
BindingDB Entry DOI: 10.7270/Q2X63PN0
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM316879
PNG
(US9617261, Example 00080)
Show SMILES Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOCCO)c2CCCc2c1=O
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CMG PHARMACEUTICAL CO., LTD.

US Patent




US Patent US9617261 (2017)


BindingDB Entry DOI: 10.7270/Q2542QNH
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM316881
PNG
(US9617261, Example 00082)
Show SMILES C[C@H](O)CONC(=O)c1c2CCCc2c(=O)n(C)c1Nc1ccc(I)cc1F |r|
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n/an/a<500n/an/an/an/an/an/a



CMG PHARMACEUTICAL CO., LTD.

US Patent




US Patent US9617261 (2017)


BindingDB Entry DOI: 10.7270/Q2542QNH
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM316884
PNG
(US9617261, Example 00085)
Show SMILES Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOCC(O)CO)c2CCCc2c1=O
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n/an/a<500n/an/an/an/an/an/a



CMG PHARMACEUTICAL CO., LTD.

US Patent




US Patent US9617261 (2017)


BindingDB Entry DOI: 10.7270/Q2542QNH
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM316886
PNG
(US9617261, Example 00087)
Show SMILES Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOCCO)c2CC(C)(C)Cc2c1=O
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CMG PHARMACEUTICAL CO., LTD.

US Patent




US Patent US9617261 (2017)


BindingDB Entry DOI: 10.7270/Q2542QNH
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM316887
PNG
(US9617261, Example 00088)
Show SMILES Cn1c(Nc2ccc(I)cc2Cl)c(C(=O)NOCCO)c2CCCc2c1=O
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CMG PHARMACEUTICAL CO., LTD.

US Patent




US Patent US9617261 (2017)


BindingDB Entry DOI: 10.7270/Q2542QNH
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50075474
PNG
(CHEMBL3415352)
Show SMILES COc1cc(cc(OC)c1OC)-c1nc(SCC#C)nc(NNC(N)=S)c1C#N
Show InChI InChI=1S/C18H18N6O3S2/c1-5-6-29-18-21-14(11(9-19)16(22-18)23-24-17(20)28)10-7-12(25-2)15(27-4)13(8-10)26-3/h1,7-8H,6H2,2-4H3,(H3,20,24,28)(H,21,22,23)
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Zhengzhou University

Curated by ChEMBL


Assay Description
Inhibition of recombinant LSD1 (157 to 852) (unknown origin) transfected in Escherichia coli BL21(DE) by fluorescence assay


J Med Chem 58: 1705-16 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00037
BindingDB Entry DOI: 10.7270/Q2CC12CZ
More data for this
Ligand-Target Pair
NAD-Dependent Deacetylase Sirtuin-1


(Homo sapiens (Human))
BDBM50088291
PNG
(CHEMBL3427770)
Show SMILES CC1(C)CC(C(N)=O)c2[nH]nc(c2C1)-c1ccc(Cl)cc1
Show InChI InChI=1/C16H18ClN3O/c1-16(2)7-11-13(9-3-5-10(17)6-4-9)19-20-14(11)12(8-16)15(18)21/h3-6,12H,7-8H2,1-2H3,(H2,18,21)(H,19,20)
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MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human recombinant SIRT1 expressed in Escherichia coli using Cbz-Lys(Ac)-AMC as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 2514-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.068
BindingDB Entry DOI: 10.7270/Q2X63PN0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM117067
PNG
(US8664230, 3)
Show SMILES Fc1ccc(c(F)c1)S(=O)(=O)Nc1cc(cnc1Cl)-c1ccc2ncnc(OC3CCOCC3)c2n1
Show InChI InChI=1S/C23H18ClF2N5O4S/c24-22-19(31-36(32,33)20-4-1-14(25)10-16(20)26)9-13(11-27-22)17-2-3-18-21(30-17)23(29-12-28-18)35-15-5-7-34-8-6-15/h1-4,9-12,15,31H,5-8H2
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n/an/a<1.00E+3n/an/an/an/an/an/a



The Asan Foundation

US Patent


Assay Description
The PI3 Kinase Activity/Inhibitor Assay is a competitive assay used for the fast and sensitive quantitation of activity of the four class I PI3 kinas...


US Patent US8664230 (2014)


BindingDB Entry DOI: 10.7270/Q2N58K1R
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM117066
PNG
(US8664230, 2)
Show SMILES O=S(=O)(Nc1cncc(c1)-c1ccc2ncnc(OC3CCOCC3)c2n1)c1ccccc1
Show InChI InChI=1S/C23H21N5O4S/c29-33(30,19-4-2-1-3-5-19)28-17-12-16(13-24-14-17)20-6-7-21-22(27-20)23(26-15-25-21)32-18-8-10-31-11-9-18/h1-7,12-15,18,28H,8-11H2
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The Asan Foundation

US Patent


Assay Description
The PI3 Kinase Activity/Inhibitor Assay is a competitive assay used for the fast and sensitive quantitation of activity of the four class I PI3 kinas...


US Patent US8664230 (2014)


BindingDB Entry DOI: 10.7270/Q2N58K1R
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha


(Homo sapiens (Human))
BDBM117068
PNG
(US8664230, 4)
Show SMILES CN1CCC(CC1)Oc1ncnc2ccc(nc12)-c1cnc(Cl)c(NS(=O)(=O)c2ccc(F)cc2F)c1
Show InChI InChI=1S/C24H21ClF2N6O3S/c1-33-8-6-16(7-9-33)36-24-22-19(29-13-30-24)4-3-18(31-22)14-10-20(23(25)28-12-14)32-37(34,35)21-5-2-15(26)11-17(21)27/h2-5,10-13,16,32H,6-9H2,1H3
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The Asan Foundation

US Patent


Assay Description
The PI3 Kinase Activity/Inhibitor Assay is a competitive assay used for the fast and sensitive quantitation of activity of the four class I PI3 kinas...


US Patent US8664230 (2014)


BindingDB Entry DOI: 10.7270/Q2N58K1R
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM117065
PNG
(US8664230, 1)
Show SMILES O=S(=O)(Nc1cncc(c1)-c1ccc2ncnc(Oc3cccnc3)c2n1)c1ccccc1
Show InChI InChI=1S/C23H16N6O3S/c30-33(31,19-6-2-1-3-7-19)29-17-11-16(12-25-13-17)20-8-9-21-22(28-20)23(27-15-26-21)32-18-5-4-10-24-14-18/h1-15,29H
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The Asan Foundation

US Patent


Assay Description
The PI3 Kinase Activity/Inhibitor Assay is a competitive assay used for the fast and sensitive quantitation of activity of the four class I PI3 kinas...


US Patent US8664230 (2014)


BindingDB Entry DOI: 10.7270/Q2N58K1R
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM117067
PNG
(US8664230, 3)
Show SMILES Fc1ccc(c(F)c1)S(=O)(=O)Nc1cc(cnc1Cl)-c1ccc2ncnc(OC3CCOCC3)c2n1
Show InChI InChI=1S/C23H18ClF2N5O4S/c24-22-19(31-36(32,33)20-4-1-14(25)10-16(20)26)9-13(11-27-22)17-2-3-18-21(30-17)23(29-12-28-18)35-15-5-7-34-8-6-15/h1-4,9-12,15,31H,5-8H2
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The Asan Foundation

US Patent


Assay Description
The PI3 Kinase Activity/Inhibitor Assay is a competitive assay used for the fast and sensitive quantitation of activity of the four class I PI3 kinas...


US Patent US8664230 (2014)


BindingDB Entry DOI: 10.7270/Q2N58K1R
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform


(Homo sapiens (Human))
BDBM117068
PNG
(US8664230, 4)
Show SMILES CN1CCC(CC1)Oc1ncnc2ccc(nc12)-c1cnc(Cl)c(NS(=O)(=O)c2ccc(F)cc2F)c1
Show InChI InChI=1S/C24H21ClF2N6O3S/c1-33-8-6-16(7-9-33)36-24-22-19(29-13-30-24)4-3-18(31-22)14-10-20(23(25)28-12-14)32-37(34,35)21-5-2-15(26)11-17(21)27/h2-5,10-13,16,32H,6-9H2,1H3
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n/an/a<1.00E+3n/an/an/an/an/an/a



The Asan Foundation

US Patent


Assay Description
The PI3 Kinase Activity/Inhibitor Assay is a competitive assay used for the fast and sensitive quantitation of activity of the four class I PI3 kinas...


US Patent US8664230 (2014)


BindingDB Entry DOI: 10.7270/Q2N58K1R
More data for this
Ligand-Target Pair
NAD-Dependent Deacetylase Sirtuin-1


(Homo sapiens (Human))
BDBM50088342
PNG
(CHEMBL3427744)
Show SMILES NC(=O)C1CCCc2c1[nH]nc2-c1ccc(Cl)cc1
Show InChI InChI=1/C14H14ClN3O/c15-9-6-4-8(5-7-9)12-10-2-1-3-11(14(16)19)13(10)18-17-12/h4-7,11H,1-3H2,(H2,16,19)(H,17,18)
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MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human recombinant SIRT1 expressed in Escherichia coli using Cbz-Lys(Ac)-AMC as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 2514-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.068
BindingDB Entry DOI: 10.7270/Q2X63PN0
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM316877
PNG
(US9617261, Example 00078)
Show SMILES Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOCCO)c2ncccc2c1=O
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CMG PHARMACEUTICAL CO., LTD.

US Patent




US Patent US9617261 (2017)


BindingDB Entry DOI: 10.7270/Q2542QNH
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM316882
PNG
(US9617261, Example 00083)
PDB
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CMG PHARMACEUTICAL CO., LTD.

US Patent




US Patent US9617261 (2017)


BindingDB Entry DOI: 10.7270/Q2542QNH
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha


(Homo sapiens (Human))
BDBM117067
PNG
(US8664230, 3)
Show SMILES Fc1ccc(c(F)c1)S(=O)(=O)Nc1cc(cnc1Cl)-c1ccc2ncnc(OC3CCOCC3)c2n1
Show InChI InChI=1S/C23H18ClF2N5O4S/c24-22-19(31-36(32,33)20-4-1-14(25)10-16(20)26)9-13(11-27-22)17-2-3-18-21(30-17)23(29-12-28-18)35-15-5-7-34-8-6-15/h1-4,9-12,15,31H,5-8H2
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The Asan Foundation

US Patent


Assay Description
The PI3 Kinase Activity/Inhibitor Assay is a competitive assay used for the fast and sensitive quantitation of activity of the four class I PI3 kinas...


US Patent US8664230 (2014)


BindingDB Entry DOI: 10.7270/Q2N58K1R
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50075573
PNG
(CHEMBL3415354)
Show SMILES CC(C)Cc1ccc(cc1)-c1nc(SCC#C)nc(NNC(N)=S)c1C#N
Show InChI InChI=1S/C19H20N6S2/c1-4-9-27-19-22-16(14-7-5-13(6-8-14)10-12(2)3)15(11-20)17(23-19)24-25-18(21)26/h1,5-8,12H,9-10H2,2-3H3,(H3,21,25,26)(H,22,23,24)
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n/an/a 1.08E+3n/an/an/an/an/an/a



Zhengzhou University

Curated by ChEMBL


Assay Description
Inhibition of recombinant LSD1 (157 to 852) (unknown origin) transfected in Escherichia coli BL21(DE) by fluorescence assay


J Med Chem 58: 1705-16 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00037
BindingDB Entry DOI: 10.7270/Q2CC12CZ
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50075574
PNG
(CHEMBL3415353)
Show SMILES Cc1ccc(cc1)-c1nc(SCC#C)nc(NNC(N)=S)c1C#N
Show InChI InChI=1S/C16H14N6S2/c1-3-8-24-16-19-13(11-6-4-10(2)5-7-11)12(9-17)14(20-16)21-22-15(18)23/h1,4-7H,8H2,2H3,(H3,18,22,23)(H,19,20,21)
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Zhengzhou University

Curated by ChEMBL


Assay Description
Inhibition of recombinant LSD1 (157 to 852) (unknown origin) transfected in Escherichia coli BL21(DE) by fluorescence assay


J Med Chem 58: 1705-16 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00037
BindingDB Entry DOI: 10.7270/Q2CC12CZ
More data for this
Ligand-Target Pair
NAD-Dependent Deacetylase Sirtuin-1


(Homo sapiens (Human))
BDBM50088297
PNG
(CHEMBL3427748)
Show SMILES NC(=O)C1CCCc2c1[nH]nc2-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C14H13Cl2N3O/c15-10-5-4-7(6-11(10)16)12-8-2-1-3-9(14(17)20)13(8)19-18-12/h4-6,9H,1-3H2,(H2,17,20)(H,18,19)
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n/an/a 1.20E+3n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human recombinant SIRT1 expressed in Escherichia coli using Cbz-Lys(Ac)-AMC as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 2514-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.068
BindingDB Entry DOI: 10.7270/Q2X63PN0
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50075575
PNG
(CHEMBL3415351)
Show SMILES NC(=S)NNc1nc(SCC#C)nc(-c2ccccc2)c1C#N
Show InChI InChI=1S/C15H12N6S2/c1-2-8-23-15-18-12(10-6-4-3-5-7-10)11(9-16)13(19-15)20-21-14(17)22/h1,3-7H,8H2,(H3,17,21,22)(H,18,19,20)
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Zhengzhou University

Curated by ChEMBL


Assay Description
Inhibition of recombinant LSD1 (157 to 852) (unknown origin) transfected in Escherichia coli BL21(DE) by fluorescence assay


J Med Chem 58: 1705-16 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00037
BindingDB Entry DOI: 10.7270/Q2CC12CZ
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50075569
PNG
(CHEMBL3415357)
Show SMILES NC(=S)NNc1nc(SCC#C)nc(-c2ccc(Cl)cc2)c1C#N
Show InChI InChI=1S/C15H11ClN6S2/c1-2-7-24-15-19-12(9-3-5-10(16)6-4-9)11(8-17)13(20-15)21-22-14(18)23/h1,3-6H,7H2,(H3,18,22,23)(H,19,20,21)
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Zhengzhou University

Curated by ChEMBL


Assay Description
Inhibition of recombinant LSD1 (157 to 852) (unknown origin) transfected in Escherichia coli BL21(DE) by fluorescence assay


J Med Chem 58: 1705-16 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00037
BindingDB Entry DOI: 10.7270/Q2CC12CZ
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50075567
PNG
(CHEMBL3415359)
Show SMILES NC(=S)NNc1nc(SCC#C)nc(-c2ccc(Br)cc2)c1C#N
Show InChI InChI=1S/C15H11BrN6S2/c1-2-7-24-15-19-12(9-3-5-10(16)6-4-9)11(8-17)13(20-15)21-22-14(18)23/h1,3-6H,7H2,(H3,18,22,23)(H,19,20,21)
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n/an/a 1.59E+3n/an/an/an/an/an/a



Zhengzhou University

Curated by ChEMBL


Assay Description
Inhibition of recombinant LSD1 (157 to 852) (unknown origin) transfected in Escherichia coli BL21(DE) by fluorescence assay


J Med Chem 58: 1705-16 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00037
BindingDB Entry DOI: 10.7270/Q2CC12CZ
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50075568
PNG
(CHEMBL3415358)
Show SMILES NC(=S)NNc1nc(SCC#C)nc(-c2ccc(F)c(F)c2)c1C#N
Show InChI InChI=1S/C15H10F2N6S2/c1-2-5-25-15-20-12(8-3-4-10(16)11(17)6-8)9(7-18)13(21-15)22-23-14(19)24/h1,3-4,6H,5H2,(H3,19,23,24)(H,20,21,22)
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n/an/a 1.66E+3n/an/an/an/an/an/a



Zhengzhou University

Curated by ChEMBL


Assay Description
Inhibition of recombinant LSD1 (157 to 852) (unknown origin) transfected in Escherichia coli BL21(DE) by fluorescence assay


J Med Chem 58: 1705-16 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00037
BindingDB Entry DOI: 10.7270/Q2CC12CZ
More data for this
Ligand-Target Pair
NAD-Dependent Deacetylase Sirtuin-1


(Homo sapiens (Human))
BDBM50088296
PNG
(CHEMBL3427759)
Show SMILES NC(=O)C1CCCc2c1[nH]nc2-c1cc2ccccc2s1
Show InChI InChI=1/C16H15N3OS/c17-16(20)11-6-3-5-10-14(11)18-19-15(10)13-8-9-4-1-2-7-12(9)21-13/h1-2,4,7-8,11H,3,5-6H2,(H2,17,20)(H,18,19)
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n/an/a 1.70E+3n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human recombinant SIRT1 expressed in Escherichia coli using Cbz-Lys(Ac)-AMC as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 2514-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.068
BindingDB Entry DOI: 10.7270/Q2X63PN0
More data for this
Ligand-Target Pair
NAD-dependent deacetylase sirtuin 2


(Homo sapiens (Human))
BDBM50088291
PNG
(CHEMBL3427770)
Show SMILES CC1(C)CC(C(N)=O)c2[nH]nc(c2C1)-c1ccc(Cl)cc1
Show InChI InChI=1/C16H18ClN3O/c1-16(2)7-11-13(9-3-5-10(17)6-4-9)19-20-14(11)12(8-16)15(18)21/h3-6,12H,7-8H2,1-2H3,(H2,18,21)(H,19,20)
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n/an/a 1.70E+3n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human recombinant SIRT2 expressed in Escherichia coli using Cbz-Lys(Ac)-AMC as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 2514-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.068
BindingDB Entry DOI: 10.7270/Q2X63PN0
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50075571
PNG
(CHEMBL3415355)
Show SMILES NC(=S)NNc1nc(SCC#C)nc(-c2ccc(F)cc2)c1C#N
Show InChI InChI=1S/C15H11FN6S2/c1-2-7-24-15-19-12(9-3-5-10(16)6-4-9)11(8-17)13(20-15)21-22-14(18)23/h1,3-6H,7H2,(H3,18,22,23)(H,19,20,21)
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n/an/a 1.82E+3n/an/an/an/an/an/a



Zhengzhou University

Curated by ChEMBL


Assay Description
Inhibition of recombinant LSD1 (157 to 852) (unknown origin) transfected in Escherichia coli BL21(DE) by fluorescence assay


J Med Chem 58: 1705-16 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00037
BindingDB Entry DOI: 10.7270/Q2CC12CZ
More data for this
Ligand-Target Pair
NAD-Dependent Deacetylase Sirtuin-1


(Homo sapiens (Human))
BDBM50088300
PNG
(CHEMBL3427752)
Show SMILES NC(=O)C1CCCc2c1[nH]nc2-c1ccc(Br)cc1
Show InChI InChI=1/C14H14BrN3O/c15-9-6-4-8(5-7-9)12-10-2-1-3-11(14(16)19)13(10)18-17-12/h4-7,11H,1-3H2,(H2,16,19)(H,17,18)
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n/an/a 1.90E+3n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human recombinant SIRT1 expressed in Escherichia coli using Cbz-Lys(Ac)-AMC as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 2514-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.068
BindingDB Entry DOI: 10.7270/Q2X63PN0
More data for this
Ligand-Target Pair
NAD-Dependent Deacetylase Sirtuin-1


(Homo sapiens (Human))
BDBM50088292
PNG
(CHEMBL3427768)
Show SMILES NC(=O)C1CCCCc2c1[nH]nc2-c1ccc(Cl)cc1
Show InChI InChI=1/C15H16ClN3O/c16-10-7-5-9(6-8-10)13-11-3-1-2-4-12(15(17)20)14(11)19-18-13/h5-8,12H,1-4H2,(H2,17,20)(H,18,19)
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n/an/a 2.10E+3n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human recombinant SIRT1 expressed in Escherichia coli using Cbz-Lys(Ac)-AMC as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 2514-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.068
BindingDB Entry DOI: 10.7270/Q2X63PN0
More data for this
Ligand-Target Pair
NAD-Dependent Deacetylase Sirtuin-1


(Homo sapiens (Human))
BDBM50088294
PNG
(CHEMBL3427761)
Show SMILES NC(=O)C1CCCc2c1[nH]nc2-c1nc2ccccc2s1
Show InChI InChI=1/C15H14N4OS/c16-14(20)9-5-3-4-8-12(9)18-19-13(8)15-17-10-6-1-2-7-11(10)21-15/h1-2,6-7,9H,3-5H2,(H2,16,20)(H,18,19)
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n/an/a 2.20E+3n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human recombinant SIRT1 expressed in Escherichia coli using Cbz-Lys(Ac)-AMC as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 2514-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.068
BindingDB Entry DOI: 10.7270/Q2X63PN0
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50075570
PNG
(CHEMBL3415356)
Show SMILES NC(=S)NNc1nc(SCC#C)nc(-c2ccc(cc2)[N+]([O-])=O)c1C#N
Show InChI InChI=1S/C15H11N7O2S2/c1-2-7-26-15-18-12(9-3-5-10(6-4-9)22(23)24)11(8-16)13(19-15)20-21-14(17)25/h1,3-6H,7H2,(H3,17,21,25)(H,18,19,20)
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n/an/a 2.58E+3n/an/an/an/an/an/a



Zhengzhou University

Curated by ChEMBL


Assay Description
Inhibition of recombinant LSD1 (157 to 852) (unknown origin) transfected in Escherichia coli BL21(DE) by fluorescence assay


J Med Chem 58: 1705-16 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00037
BindingDB Entry DOI: 10.7270/Q2CC12CZ
More data for this
Ligand-Target Pair
NAD-Dependent Deacetylase Sirtuin-1


(Homo sapiens (Human))
BDBM50088331
PNG
(CHEMBL3427750)
Show SMILES NC(=O)C1CCCc2c1[nH]nc2-c1ccc(Cl)c(F)c1
Show InChI InChI=1/C14H13ClFN3O/c15-10-5-4-7(6-11(10)16)12-8-2-1-3-9(14(17)20)13(8)19-18-12/h4-6,9H,1-3H2,(H2,17,20)(H,18,19)
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n/an/a 2.60E+3n/an/an/an/an/an/a



MethylGene Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human recombinant SIRT1 expressed in Escherichia coli using Cbz-Lys(Ac)-AMC as substrate by fluorescence assay


Bioorg Med Chem Lett 25: 2514-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.068
BindingDB Entry DOI: 10.7270/Q2X63PN0
More data for this
Ligand-Target Pair
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