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Compile Data Set for Download or QSAR

Found 58 hits Enz. Inhib. hit(s) with all data for entry = 50048253   
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
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50210257
PNG
(CHEMBL3961053)
Show SMILES ONC(=O)C1CCN(CCOc2ccc3Nc4nccc(n4)-c4cccc(COC\C=C\COCc2c3)c4)CC1
Show InChI InChI=1S/C30H35N5O5/c36-29(34-37)23-9-12-35(13-10-23)14-17-40-28-7-6-26-19-25(28)21-39-16-2-1-15-38-20-22-4-3-5-24(18-22)27-8-11-31-30(32-26)33-27/h1-8,11,18-19,23,37H,9-10,12-17,20-21H2,(H,34,36)(H,31,32,33)/b2-1+
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n/an/a 0.970n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]ATP addition measured after 120 mins by Hotspot assay


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50210177
PNG
(ONX-0803 | PACRITINIB | Pacritinib | SB-1518 | SB1...)
Show SMILES C(CN1CCCC1)Oc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C28H32N4O3/c1-2-13-32(12-1)14-17-35-27-9-8-25-19-24(27)21-34-16-4-3-15-33-20-22-6-5-7-23(18-22)26-10-11-29-28(30-25)31-26/h3-11,18-19H,1-2,12-17,20-21H2,(H,29,30,31)/b4-3+
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n/an/a 1n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]ATP addition measured after 120 mins by Hotspot assay


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50210176
PNG
(CHEMBL3924682)
Show SMILES ONC(=O)c1ccc(OCCOc2ccc3Nc4nccc(n4)-c4cccc(COC\C=C\COCc2c3)c4)cc1
Show InChI InChI=1S/C31H30N4O6/c36-30(35-37)23-6-9-27(10-7-23)40-16-17-41-29-11-8-26-19-25(29)21-39-15-2-1-14-38-20-22-4-3-5-24(18-22)28-12-13-32-31(33-26)34-28/h1-13,18-19,37H,14-17,20-21H2,(H,35,36)(H,32,33,34)/b2-1+
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n/an/a 1.30n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]ATP addition measured after 120 mins by Hotspot assay


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50210167
PNG
(CHEMBL3917405)
Show SMILES ONC(=O)CCCCCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C29H34N4O5/c34-28(33-35)10-3-1-2-4-17-38-27-12-11-25-19-24(27)21-37-16-6-5-15-36-20-22-8-7-9-23(18-22)26-13-14-30-29(31-25)32-26/h5-9,11-14,18-19,35H,1-4,10,15-17,20-21H2,(H,33,34)(H,30,31,32)/b6-5+
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n/an/a 1.40n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]ATP addition measured after 120 mins by Hotspot assay


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50210174
PNG
(CHEMBL3915689)
Show SMILES ONC(=O)c1ccc(NCCOc2ccc3Nc4nccc(n4)-c4cccc(COC\C=C\COCc2c3)c4)cc1
Show InChI InChI=1S/C31H31N5O5/c37-30(36-38)23-6-8-26(9-7-23)32-14-17-41-29-11-10-27-19-25(29)21-40-16-2-1-15-39-20-22-4-3-5-24(18-22)28-12-13-33-31(34-27)35-28/h1-13,18-19,32,38H,14-17,20-21H2,(H,36,37)(H,33,34,35)/b2-1+
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n/an/a 1.70n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]ATP addition measured after 120 mins by Hotspot assay


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50210167
PNG
(CHEMBL3917405)
Show SMILES ONC(=O)CCCCCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C29H34N4O5/c34-28(33-35)10-3-1-2-4-17-38-27-12-11-25-19-24(27)21-37-16-6-5-15-36-20-22-8-7-9-23(18-22)26-13-14-30-29(31-25)32-26/h5-9,11-14,18-19,35H,1-4,10,15-17,20-21H2,(H,33,34)(H,30,31,32)/b6-5+
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n/an/a 2.10n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in sf9 cells preincubated with enzyme followed...


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50210173
PNG
(CHEMBL3972157)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(NCCOc2ccc3Nc4nccc(n4)-c4cccc(COC\C=C\COCc2c3)c4)cc1
Show InChI InChI=1S/C38H44N6O6/c45-36(10-3-1-2-4-11-37(46)44-47)41-32-14-12-31(13-15-32)39-20-23-50-35-17-16-33-25-30(35)27-49-22-6-5-21-48-26-28-8-7-9-29(24-28)34-18-19-40-38(42-33)43-34/h5-9,12-19,24-25,39,47H,1-4,10-11,20-23,26-27H2,(H,41,45)(H,44,46)(H,40,42,43)/b6-5+
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n/an/a 2.30n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in sf9 cells preincubated with enzyme followed...


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50210190
PNG
(CHEMBL3964125)
Show SMILES OC(=O)CCCCCCC(=O)Nc1ccc(NCCOc2ccc3Nc4nccc(n4)-c4cccc(COC\C=C\COCc2c3)c4)cc1
Show InChI InChI=1S/C38H43N5O6/c44-36(10-3-1-2-4-11-37(45)46)41-32-14-12-31(13-15-32)39-20-23-49-35-17-16-33-25-30(35)27-48-22-6-5-21-47-26-28-8-7-9-29(24-28)34-18-19-40-38(42-33)43-34/h5-9,12-19,24-25,39H,1-4,10-11,20-23,26-27H2,(H,41,44)(H,45,46)(H,40,42,43)/b6-5+
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n/an/a 2.30n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]ATP addition measured after 120 mins by Hotspot assay


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50210254
PNG
(CHEMBL3980203)
Show SMILES ONC(=O)CCCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C27H30N4O5/c32-26(31-33)8-1-2-15-36-25-10-9-23-17-22(25)19-35-14-4-3-13-34-18-20-6-5-7-21(16-20)24-11-12-28-27(29-23)30-24/h3-7,9-12,16-17,33H,1-2,8,13-15,18-19H2,(H,31,32)(H,28,29,30)/b4-3+
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n/an/a 2.40n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]ATP addition measured after 120 mins by Hotspot assay


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50210178
PNG
(CHEMBL3933593)
Show SMILES ONC(=O)CCCCCC(=O)Nc1ccc(NCCOc2ccc3Nc4nccc(n4)-c4cccc(COC\C=C\COCc2c3)c4)cc1
Show InChI InChI=1S/C37H42N6O6/c44-35(9-2-1-3-10-36(45)43-46)40-31-13-11-30(12-14-31)38-19-22-49-34-16-15-32-24-29(34)26-48-21-5-4-20-47-25-27-7-6-8-28(23-27)33-17-18-39-37(41-32)42-33/h4-8,11-18,23-24,38,46H,1-3,9-10,19-22,25-26H2,(H,40,44)(H,43,45)(H,39,41,42)/b5-4+
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n/an/a 2.5n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in sf9 cells preincubated with enzyme followed...


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50210258
PNG
(CHEMBL3920872)
Show SMILES OC(=O)CCCCCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C29H33N3O5/c33-28(34)10-3-1-2-4-17-37-27-12-11-25-19-24(27)21-36-16-6-5-15-35-20-22-8-7-9-23(18-22)26-13-14-30-29(31-25)32-26/h5-9,11-14,18-19H,1-4,10,15-17,20-21H2,(H,33,34)(H,30,31,32)/b6-5+
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n/an/a 2.60n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]ATP addition measured after 120 mins by Hotspot assay


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50380399
PNG
(CHEMBL2018302 | Tubastatin A | US8748451, 6 | US92...)
Show SMILES CN1CCc2c(C1)c1ccccc1n2Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C20H21N3O2/c1-22-11-10-19-17(13-22)16-4-2-3-5-18(16)23(19)12-14-6-8-15(9-7-14)20(24)21-25/h2-9,25H,10-13H2,1H3,(H,21,24)
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n/an/a 3.5n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in sf9 cells preincubated with enzyme followed...


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50210262
PNG
(CHEMBL3951291)
Show SMILES ONC(=O)CCCCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C28H32N4O5/c33-27(32-34)9-2-1-3-16-37-26-11-10-24-18-23(26)20-36-15-5-4-14-35-19-21-7-6-8-22(17-21)25-12-13-29-28(30-24)31-25/h4-8,10-13,17-18,34H,1-3,9,14-16,19-20H2,(H,32,33)(H,29,30,31)/b5-4+
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n/an/a 4.30n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]ATP addition measured after 120 mins by Hotspot assay


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50210179
PNG
(CHEMBL3942555)
Show SMILES ONC(=O)CCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C26H28N4O5/c31-25(30-32)7-4-14-35-24-9-8-22-16-21(24)18-34-13-2-1-12-33-17-19-5-3-6-20(15-19)23-10-11-27-26(28-22)29-23/h1-3,5-6,8-11,15-16,32H,4,7,12-14,17-18H2,(H,30,31)(H,27,28,29)/b2-1+
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n/an/a 4.70n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]ATP addition measured after 120 mins by Hotspot assay


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50210175
PNG
(CHEMBL3945293)
Show SMILES ONC(=O)CCCCCCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C30H36N4O5/c35-29(34-36)11-4-2-1-3-5-18-39-28-13-12-26-20-25(28)22-38-17-7-6-16-37-21-23-9-8-10-24(19-23)27-14-15-31-30(32-26)33-27/h6-10,12-15,19-20,36H,1-5,11,16-18,21-22H2,(H,34,35)(H,31,32,33)/b7-6+
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n/an/a 5n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]ATP addition measured after 120 mins by Hotspot assay


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50210178
PNG
(CHEMBL3933593)
Show SMILES ONC(=O)CCCCCC(=O)Nc1ccc(NCCOc2ccc3Nc4nccc(n4)-c4cccc(COC\C=C\COCc2c3)c4)cc1
Show InChI InChI=1S/C37H42N6O6/c44-35(9-2-1-3-10-36(45)43-46)40-31-13-11-30(12-14-31)38-19-22-49-34-16-15-32-24-29(34)26-48-21-5-4-20-47-25-27-7-6-8-28(23-27)33-17-18-39-37(41-32)42-33/h4-8,11-18,23-24,38,46H,1-3,9-10,19-22,25-26H2,(H,40,44)(H,43,45)(H,39,41,42)/b5-4+
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n/an/a 6.90n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]ATP addition measured after 120 mins by Hotspot assay


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50210261
PNG
(CHEMBL3952364)
Show SMILES ONC(=O)c1cccc(NCCOc2ccc3Nc4nccc(n4)-c4cccc(COC\C=C\COCc2c3)c4)c1
Show InChI InChI=1S/C31H31N5O5/c37-30(36-38)24-7-4-8-26(18-24)32-13-16-41-29-10-9-27-19-25(29)21-40-15-2-1-14-39-20-22-5-3-6-23(17-22)28-11-12-33-31(34-27)35-28/h1-12,17-19,32,38H,13-16,20-21H2,(H,36,37)(H,33,34,35)/b2-1+
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n/an/a 9n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]ATP addition measured after 120 mins by Hotspot assay


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50210167
PNG
(CHEMBL3917405)
Show SMILES ONC(=O)CCCCCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C29H34N4O5/c34-28(33-35)10-3-1-2-4-17-38-27-12-11-25-19-24(27)21-37-16-6-5-15-36-20-22-8-7-9-23(18-22)26-13-14-30-29(31-25)32-26/h5-9,11-14,18-19,35H,1-4,10,15-17,20-21H2,(H,33,34)(H,30,31,32)/b6-5+
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n/an/a 10n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human JAK3 JH1 catalytic domain (I781 to S1124 residues) expressed in mammalian expression system by KINOMEScan assay


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50210167
PNG
(CHEMBL3917405)
Show SMILES ONC(=O)CCCCCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C29H34N4O5/c34-28(33-35)10-3-1-2-4-17-38-27-12-11-25-19-24(27)21-37-16-6-5-15-36-20-22-8-7-9-23(18-22)26-13-14-30-29(31-25)32-26/h5-9,11-14,18-19,35H,1-4,10,15-17,20-21H2,(H,33,34)(H,30,31,32)/b6-5+
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n/an/a 10n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human TYK2 (V877 to C1187 residues) expressed in mammalian expression system by KINOMEScan assay


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50210167
PNG
(CHEMBL3917405)
Show SMILES ONC(=O)CCCCCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C29H34N4O5/c34-28(33-35)10-3-1-2-4-17-38-27-12-11-25-19-24(27)21-37-16-6-5-15-36-20-22-8-7-9-23(18-22)26-13-14-30-29(31-25)32-26/h5-9,11-14,18-19,35H,1-4,10,15-17,20-21H2,(H,33,34)(H,30,31,32)/b6-5+
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n/an/a 10n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian expression system by KINOMEScan assay


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50380399
PNG
(CHEMBL2018302 | Tubastatin A | US8748451, 6 | US92...)
Show SMILES CN1CCc2c(C1)c1ccccc1n2Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C20H21N3O2/c1-22-11-10-19-17(13-22)16-4-2-3-5-18(16)23(19)12-14-6-8-15(9-7-14)20(24)21-25/h2-9,25H,10-13H2,1H3,(H,21,24)
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n/an/a 11n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in sf9 cells using RHK-K(Ac)-AMC as substrate ...


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50210175
PNG
(CHEMBL3945293)
Show SMILES ONC(=O)CCCCCCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C30H36N4O5/c35-29(34-36)11-4-2-1-3-5-18-39-28-13-12-26-20-25(28)22-38-17-7-6-16-37-21-23-9-8-10-24(19-23)27-14-15-31-30(32-26)33-27/h6-10,12-15,19-20,36H,1-5,11,16-18,21-22H2,(H,34,35)(H,31,32,33)/b7-6+
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n/an/a 16n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in sf9 cells preincubated with enzyme followed...


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 20n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in sf9 cells preincubated with enzyme followed...


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50210262
PNG
(CHEMBL3951291)
Show SMILES ONC(=O)CCCCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C28H32N4O5/c33-27(32-34)9-2-1-3-16-37-26-11-10-24-18-23(26)20-36-15-5-4-14-35-19-21-7-6-8-22(17-21)25-12-13-29-28(30-24)31-25/h4-8,10-13,17-18,34H,1-3,9,14-16,19-20H2,(H,32,33)(H,29,30,31)/b5-4+
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n/an/a 28n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in sf9 cells preincubated with enzyme followed...


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50210173
PNG
(CHEMBL3972157)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(NCCOc2ccc3Nc4nccc(n4)-c4cccc(COC\C=C\COCc2c3)c4)cc1
Show InChI InChI=1S/C38H44N6O6/c45-36(10-3-1-2-4-11-37(46)44-47)41-32-14-12-31(13-15-32)39-20-23-50-35-17-16-33-25-30(35)27-49-22-6-5-21-48-26-28-8-7-9-29(24-28)34-18-19-40-38(42-33)43-34/h5-9,12-19,24-25,39,47H,1-4,10-11,20-23,26-27H2,(H,41,45)(H,44,46)(H,40,42,43)/b6-5+
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n/an/a 30n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]ATP addition measured after 120 mins by Hotspot assay


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50210189
PNG
(CHEMBL3911929)
Show SMILES OC(=O)CCCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C27H29N3O5/c31-26(32)8-1-2-15-35-25-10-9-23-17-22(25)19-34-14-4-3-13-33-18-20-6-5-7-21(16-20)24-11-12-28-27(29-23)30-24/h3-7,9-12,16-17H,1-2,8,13-15,18-19H2,(H,31,32)(H,28,29,30)/b4-3+
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n/an/a<39n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50210263
PNG
(CHEMBL3954183)
Show SMILES OC(=O)c1ccc(NCCOc2ccc3Nc4nccc(n4)-c4cccc(COC\C=C\COCc2c3)c4)cc1
Show InChI InChI=1S/C31H30N4O5/c36-30(37)23-6-8-26(9-7-23)32-14-17-40-29-11-10-27-19-25(29)21-39-16-2-1-15-38-20-22-4-3-5-24(18-22)28-12-13-33-31(34-27)35-28/h1-13,18-19,32H,14-17,20-21H2,(H,36,37)(H,33,34,35)/b2-1+
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n/an/a<39n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]ATP addition measured after 120 mins by Hotspot assay


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50210260
PNG
(CHEMBL3982857)
Show SMILES OC(=O)c1cccc(NCCOc2ccc3Nc4nccc(n4)-c4cccc(COC\C=C\COCc2c3)c4)c1
Show InChI InChI=1S/C31H30N4O5/c36-30(37)24-7-4-8-26(18-24)32-13-16-40-29-10-9-27-19-25(29)21-39-15-2-1-14-38-20-22-5-3-6-23(17-22)28-11-12-33-31(34-27)35-28/h1-12,17-19,32H,13-16,20-21H2,(H,36,37)(H,33,34,35)/b2-1+
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n/an/a<39n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50210253
PNG
(CHEMBL3943650)
Show SMILES OC(=O)CCCCCCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C30H35N3O5/c34-29(35)11-4-2-1-3-5-18-38-28-13-12-26-20-25(28)22-37-17-7-6-16-36-21-23-9-8-10-24(19-23)27-14-15-31-30(32-26)33-27/h6-10,12-15,19-20H,1-5,11,16-18,21-22H2,(H,34,35)(H,31,32,33)/b7-6+
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n/an/a<39n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50210265
PNG
(CHEMBL3892860)
Show SMILES OC(=O)CCCCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C28H31N3O5/c32-27(33)9-2-1-3-16-36-26-11-10-24-18-23(26)20-35-15-5-4-14-34-19-21-7-6-8-22(17-21)25-12-13-29-28(30-24)31-25/h4-8,10-13,17-18H,1-3,9,14-16,19-20H2,(H,32,33)(H,29,30,31)/b5-4+
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n/an/a<39n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50210264
PNG
(CHEMBL3893970)
Show SMILES OC(=O)C1CCN(CCOc2ccc3Nc4nccc(n4)-c4cccc(COC\C=C\COCc2c3)c4)CC1
Show InChI InChI=1S/C30H34N4O5/c35-29(36)23-9-12-34(13-10-23)14-17-39-28-7-6-26-19-25(28)21-38-16-2-1-15-37-20-22-4-3-5-24(18-22)27-8-11-31-30(32-26)33-27/h1-8,11,18-19,23H,9-10,12-17,20-21H2,(H,35,36)(H,31,32,33)/b2-1+
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n/an/a<39n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50210255
PNG
(CHEMBL3962918)
Show SMILES OC(=O)c1ccc(OCCOc2ccc3Nc4nccc(n4)-c4cccc(COC\C=C\COCc2c3)c4)cc1
Show InChI InChI=1S/C31H29N3O6/c35-30(36)23-6-9-27(10-7-23)39-16-17-40-29-11-8-26-19-25(29)21-38-15-2-1-14-37-20-22-4-3-5-24(18-22)28-12-13-32-31(33-26)34-28/h1-13,18-19H,14-17,20-21H2,(H,35,36)(H,32,33,34)/b2-1+
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n/an/a<39n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50210180
PNG
(CHEMBL3981879)
Show SMILES OC(=O)CCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C26H27N3O5/c30-25(31)7-4-14-34-24-9-8-22-16-21(24)18-33-13-2-1-12-32-17-19-5-3-6-20(15-19)23-10-11-27-26(28-22)29-23/h1-3,5-6,8-11,15-16H,4,7,12-14,17-18H2,(H,30,31)(H,27,28,29)/b2-1+
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n/an/a 47n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]ATP addition measured after 120 mins by Hotspot assay


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50210167
PNG
(CHEMBL3917405)
Show SMILES ONC(=O)CCCCCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C29H34N4O5/c34-28(33-35)10-3-1-2-4-17-38-27-12-11-25-19-24(27)21-37-16-6-5-15-36-20-22-8-7-9-23(18-22)26-13-14-30-29(31-25)32-26/h5-9,11-14,18-19,35H,1-4,10,15-17,20-21H2,(H,33,34)(H,30,31,32)/b6-5+
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n/an/a 49n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant C-terminal GST-tagged HDAC2 (1 to 488 residues) expressed in insect cells preincubated with enzyme follow...


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50210176
PNG
(CHEMBL3924682)
Show SMILES ONC(=O)c1ccc(OCCOc2ccc3Nc4nccc(n4)-c4cccc(COC\C=C\COCc2c3)c4)cc1
Show InChI InChI=1S/C31H30N4O6/c36-30(35-37)23-6-9-27(10-7-23)40-16-17-41-29-11-8-26-19-25(29)21-39-15-2-1-14-38-20-22-4-3-5-24(18-22)28-12-13-32-31(33-26)34-28/h1-13,18-19,37H,14-17,20-21H2,(H,35,36)(H,32,33,34)/b2-1+
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n/an/a 66n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in sf9 cells preincubated with enzyme followed...


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50210167
PNG
(CHEMBL3917405)
Show SMILES ONC(=O)CCCCCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C29H34N4O5/c34-28(33-35)10-3-1-2-4-17-38-27-12-11-25-19-24(27)21-37-16-6-5-15-36-20-22-8-7-9-23(18-22)26-13-14-30-29(31-25)32-26/h5-9,11-14,18-19,35H,1-4,10,15-17,20-21H2,(H,33,34)(H,30,31,32)/b6-5+
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n/an/a 80n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of HDAC10 (unknown origin) preincubated with enzyme followed by fluorogenic Arg-His-Lys-Lys(Ac)-AMC substrate addition measured after 2 hr...


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50210254
PNG
(CHEMBL3980203)
Show SMILES ONC(=O)CCCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C27H30N4O5/c32-26(31-33)8-1-2-15-36-25-10-9-23-17-22(25)19-35-14-4-3-13-34-18-20-6-5-7-21(16-20)24-11-12-28-27(29-23)30-24/h3-7,9-12,16-17,33H,1-2,8,13-15,18-19H2,(H,31,32)(H,28,29,30)/b4-3+
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n/an/a 107n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in sf9 cells preincubated with enzyme followed...


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50210167
PNG
(CHEMBL3917405)
Show SMILES ONC(=O)CCCCCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C29H34N4O5/c34-28(33-35)10-3-1-2-4-17-38-27-12-11-25-19-24(27)21-37-16-6-5-15-36-20-22-8-7-9-23(18-22)26-13-14-30-29(31-25)32-26/h5-9,11-14,18-19,35H,1-4,10,15-17,20-21H2,(H,33,34)(H,30,31,32)/b6-5+
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n/an/a 222n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in sf21 cells preincubated with enzyme fol...


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 306n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in sf21 cells preincubated with enzyme fol...


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50210174
PNG
(CHEMBL3915689)
Show SMILES ONC(=O)c1ccc(NCCOc2ccc3Nc4nccc(n4)-c4cccc(COC\C=C\COCc2c3)c4)cc1
Show InChI InChI=1S/C31H31N5O5/c37-30(36-38)23-6-8-26(9-7-23)32-14-17-41-29-11-10-27-19-25(29)21-40-16-2-1-15-39-20-22-4-3-5-24(18-22)28-12-13-33-31(34-27)35-28/h1-13,18-19,32,38H,14-17,20-21H2,(H,36,37)(H,33,34,35)/b2-1+
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n/an/a 395n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in sf9 cells preincubated with enzyme followed...


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50210179
PNG
(CHEMBL3942555)
Show SMILES ONC(=O)CCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C26H28N4O5/c31-25(30-32)7-4-14-35-24-9-8-22-16-21(24)18-34-13-2-1-12-33-17-19-5-3-6-20(15-19)23-10-11-27-26(28-22)29-23/h1-3,5-6,8-11,15-16,32H,4,7,12-14,17-18H2,(H,30,31)(H,27,28,29)/b2-1+
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n/an/a 510n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in sf9 cells preincubated with enzyme followed...


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50210167
PNG
(CHEMBL3917405)
Show SMILES ONC(=O)CCCCCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C29H34N4O5/c34-28(33-35)10-3-1-2-4-17-38-27-12-11-25-19-24(27)21-37-16-6-5-15-36-20-22-8-7-9-23(18-22)26-13-14-30-29(31-25)32-26/h5-9,11-14,18-19,35H,1-4,10,15-17,20-21H2,(H,33,34)(H,30,31,32)/b6-5+
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n/an/a 740n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal His-tagged HDAC8 (1 to 377 residues) expressed in insect cells preincubated with enzyme followed by fluoro...


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50210257
PNG
(CHEMBL3961053)
Show SMILES ONC(=O)C1CCN(CCOc2ccc3Nc4nccc(n4)-c4cccc(COC\C=C\COCc2c3)c4)CC1
Show InChI InChI=1S/C30H35N5O5/c36-29(34-37)23-9-12-35(13-10-23)14-17-40-28-7-6-26-19-25(28)21-39-16-2-1-15-38-20-22-4-3-5-24(18-22)27-8-11-31-30(32-26)33-27/h1-8,11,18-19,23,37H,9-10,12-17,20-21H2,(H,34,36)(H,31,32,33)/b2-1+
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n/an/a 899n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in sf9 cells preincubated with enzyme followed...


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Histone deacetylase 11


(Homo sapiens (Human))
BDBM50210167
PNG
(CHEMBL3917405)
Show SMILES ONC(=O)CCCCCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C29H34N4O5/c34-28(33-35)10-3-1-2-4-17-38-27-12-11-25-19-24(27)21-37-16-6-5-15-36-20-22-8-7-9-23(18-22)26-13-14-30-29(31-25)32-26/h5-9,11-14,18-19,35H,1-4,10,15-17,20-21H2,(H,33,34)(H,30,31,32)/b6-5+
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n/an/a 930n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His-tagged HDAC11 (1 to 347 residues) expressed in baculovirus infected insect cells preincubated with enz...


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2


(Homo sapiens (Human))
BDBM50210167
PNG
(CHEMBL3917405)
Show SMILES ONC(=O)CCCCCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C29H34N4O5/c34-28(33-35)10-3-1-2-4-17-38-27-12-11-25-19-24(27)21-37-16-6-5-15-36-20-22-8-7-9-23(18-22)26-13-14-30-29(31-25)32-26/h5-9,11-14,18-19,35H,1-4,10,15-17,20-21H2,(H,33,34)(H,30,31,32)/b6-5+
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n/an/a 2.17E+3n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) express...


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50210175
PNG
(CHEMBL3945293)
Show SMILES ONC(=O)CCCCCCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C30H36N4O5/c35-29(34-36)11-4-2-1-3-5-18-39-28-13-12-26-20-25(28)22-38-17-7-6-16-37-21-23-9-8-10-24(19-23)27-14-15-31-30(32-26)33-27/h6-10,12-15,19-20,36H,1-5,11,16-18,21-22H2,(H,34,35)(H,31,32,33)/b7-6+
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n/an/a 2.34E+3n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in sf21 cells preincubated with enzyme fol...


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50210179
PNG
(CHEMBL3942555)
Show SMILES ONC(=O)CCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C26H28N4O5/c31-25(30-32)7-4-14-35-24-9-8-22-16-21(24)18-34-13-2-1-12-33-17-19-5-3-6-20(15-19)23-10-11-27-26(28-22)29-23/h1-3,5-6,8-11,15-16,32H,4,7,12-14,17-18H2,(H,30,31)(H,27,28,29)/b2-1+
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n/an/a 2.40E+3n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in sf21 cells preincubated with enzyme fol...


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50210190
PNG
(CHEMBL3964125)
Show SMILES OC(=O)CCCCCCC(=O)Nc1ccc(NCCOc2ccc3Nc4nccc(n4)-c4cccc(COC\C=C\COCc2c3)c4)cc1
Show InChI InChI=1S/C38H43N5O6/c44-36(10-3-1-2-4-11-37(45)46)41-32-14-12-31(13-15-32)39-20-23-49-35-17-16-33-25-30(35)27-48-22-6-5-21-47-26-28-8-7-9-29(24-28)34-18-19-40-38(42-33)43-34/h5-9,12-19,24-25,39H,1-4,10-11,20-23,26-27H2,(H,41,44)(H,45,46)(H,40,42,43)/b6-5+
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n/an/a 2.60E+3n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in sf9 cells preincubated with enzyme followed...


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50210258
PNG
(CHEMBL3920872)
Show SMILES OC(=O)CCCCCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3
Show InChI InChI=1S/C29H33N3O5/c33-28(34)10-3-1-2-4-17-37-27-12-11-25-19-24(27)21-36-16-6-5-15-35-20-22-8-7-9-23(18-22)26-13-14-30-29(31-25)32-26/h5-9,11-14,18-19H,1-4,10,15-17,20-21H2,(H,33,34)(H,30,31,32)/b6-5+
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n/an/a 2.80E+3n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in sf9 cells preincubated with enzyme followed...


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50210261
PNG
(CHEMBL3952364)
Show SMILES ONC(=O)c1cccc(NCCOc2ccc3Nc4nccc(n4)-c4cccc(COC\C=C\COCc2c3)c4)c1
Show InChI InChI=1S/C31H31N5O5/c37-30(36-38)24-7-4-8-26(18-24)32-13-16-41-29-10-9-27-19-25(29)21-40-15-2-1-14-39-20-22-5-3-6-23(17-22)28-11-12-33-31(34-27)35-28/h1-12,17-19,32,38H,13-16,20-21H2,(H,36,37)(H,33,34,35)/b2-1+
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n/an/a 2.90E+3n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in sf9 cells preincubated with enzyme followed...


J Med Chem 59: 8233-62 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00157
BindingDB Entry DOI: 10.7270/Q2W95C5G
More data for this
Ligand-Target Pair
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