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Compile Data Set for Download or QSAR

Found 226 hits with Last Name = 'ramanujulu' and Initial = 'pm'   
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))
BDBM50462728
PNG
(CHEMBL4242626)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(Nc2nc(-c3cnn(CCC#N)c3)c3cc[nH]c3n2)cc1
Show InChI InChI=1S/C26H29N9O3/c27-13-5-15-35-17-18(16-29-35)24-21-12-14-28-25(21)33-26(32-24)31-20-10-8-19(9-11-20)30-22(36)6-3-1-2-4-7-23(37)34-38/h8-12,14,16-17,38H,1-7,15H2,(H,30,36)(H,34,37)(H2,28,31,32,33)
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n/an/a 0.0400n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human JAK2 using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma-33P]ATP


Bioorg Med Chem Lett 28: 2636-2640 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.037
BindingDB Entry DOI: 10.7270/Q2T1568C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50462726
PNG
(CHEMBL4247128)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(Nc2nc(-c3cnn(CCC=C)c3)c3cc[nH]c3n2)cc1
Show InChI InChI=1S/C27H32N8O3/c1-2-3-16-35-18-19(17-29-35)25-22-14-15-28-26(22)33-27(32-25)31-21-12-10-20(11-13-21)30-23(36)8-6-4-5-7-9-24(37)34-38/h2,10-15,17-18,38H,1,3-9,16H2,(H,30,36)(H,34,37)(H2,28,31,32,33)
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n/an/a 0.0410n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human JAK2 using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma-33P]ATP


Bioorg Med Chem Lett 28: 2636-2640 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.037
BindingDB Entry DOI: 10.7270/Q2T1568C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r|
Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
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n/an/a 0.0560n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human JAK2 using poly[Glu:Tyr] as substrate in presence of [gamma-33P]-ATP


J Med Chem 60: 8336-8357 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00678
BindingDB Entry DOI: 10.7270/Q2CN76B6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r|
Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
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n/an/a 0.0560n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human JAK2 using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma-33P]ATP


Bioorg Med Chem Lett 28: 2636-2640 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.037
BindingDB Entry DOI: 10.7270/Q2T1568C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50250140
PNG
(CHEMBL4098975)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(NCCCn2cc(cn2)-c2ncnc3[nH]ccc23)cc1
Show InChI InChI=1S/C26H32N8O3/c35-23(6-3-1-2-4-7-24(36)33-37)32-21-10-8-20(9-11-21)27-13-5-15-34-17-19(16-31-34)25-22-12-14-28-26(22)30-18-29-25/h8-12,14,16-18,27,37H,1-7,13,15H2,(H,32,35)(H,33,36)(H,28,29,30)
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n/an/a 0.140n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human HDAC6 (1 to 1215 residues) expressed in baculovirus infected insect cells using RHKKAc as substrate in pres...


J Med Chem 60: 8336-8357 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00678
BindingDB Entry DOI: 10.7270/Q2CN76B6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50462723
PNG
(CHEMBL4243458)
Show SMILES CCCn1cc(cn1)-c1nc(Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)nc2[nH]ccc12
Show InChI InChI=1S/C26H32N8O3/c1-2-15-34-17-18(16-28-34)24-21-13-14-27-25(21)32-26(31-24)30-20-11-9-19(10-12-20)29-22(35)7-5-3-4-6-8-23(36)33-37/h9-14,16-17,37H,2-8,15H2,1H3,(H,29,35)(H,33,36)(H2,27,30,31,32)
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n/an/a 0.150n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human JAK2 using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma-33P]ATP


Bioorg Med Chem Lett 28: 2636-2640 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.037
BindingDB Entry DOI: 10.7270/Q2T1568C
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50462724
PNG
(CHEMBL4243347)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(Nc2nc(-c3cn[nH]c3)c3cc[nH]c3n2)cc1
Show InChI InChI=1S/C23H26N8O3/c32-19(5-3-1-2-4-6-20(33)31-34)27-16-7-9-17(10-8-16)28-23-29-21(15-13-25-26-14-15)18-11-12-24-22(18)30-23/h7-14,34H,1-6H2,(H,25,26)(H,27,32)(H,31,33)(H2,24,28,29,30)
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n/an/a 0.200n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate


Bioorg Med Chem Lett 28: 2636-2640 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.037
BindingDB Entry DOI: 10.7270/Q2T1568C
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50462726
PNG
(CHEMBL4247128)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(Nc2nc(-c3cnn(CCC=C)c3)c3cc[nH]c3n2)cc1
Show InChI InChI=1S/C27H32N8O3/c1-2-3-16-35-18-19(17-29-35)25-22-14-15-28-26(22)33-27(32-25)31-21-12-10-20(11-13-21)30-23(36)8-6-4-5-7-9-24(37)34-38/h2,10-15,17-18,38H,1,3-9,16H2,(H,30,36)(H,34,37)(H2,28,31,32,33)
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n/an/a 0.25n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate


Bioorg Med Chem Lett 28: 2636-2640 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.037
BindingDB Entry DOI: 10.7270/Q2T1568C
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50504583
PNG
(CHEMBL4444554)
Show SMILES COc1cc2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
Show InChI InChI=1S/C36H45N7O5/c1-47-31-22-29-30(23-32(31)48-2)40-36(41-35(29)38-28-18-20-43(21-19-28)24-25-10-6-5-7-11-25)39-27-16-14-26(15-17-27)37-33(44)12-8-3-4-9-13-34(45)42-46/h5-7,10-11,14-17,22-23,28,46H,3-4,8-9,12-13,18-21,24H2,1-2H3,(H,37,44)(H,42,45)(H2,38,39,40,41)
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n/an/a<0.5n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6 using Arg-His-Lys-Lys (Ac) as substrate incubated for 2 hrs by fluorescence assay


Eur J Med Chem 184: (2019)


Article DOI: 10.1016/j.ejmech.2019.111755
BindingDB Entry DOI: 10.7270/Q2ZS30T4
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50462728
PNG
(CHEMBL4242626)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(Nc2nc(-c3cnn(CCC#N)c3)c3cc[nH]c3n2)cc1
Show InChI InChI=1S/C26H29N9O3/c27-13-5-15-35-17-18(16-29-35)24-21-12-14-28-25(21)33-26(32-24)31-20-10-8-19(9-11-20)30-22(36)6-3-1-2-4-7-23(37)34-38/h8-12,14,16-17,38H,1-7,15H2,(H,30,36)(H,34,37)(H2,28,31,32,33)
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n/an/a 0.850n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate


Bioorg Med Chem Lett 28: 2636-2640 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.037
BindingDB Entry DOI: 10.7270/Q2T1568C
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50250142
PNG
(CHEMBL4091233)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(CCCn2cc(cn2)-c2ncnc3[nH]ccc23)cc1
Show InChI InChI=1S/C26H31N7O3/c34-23(7-3-1-2-4-8-24(35)32-36)31-21-11-9-19(10-12-21)6-5-15-33-17-20(16-30-33)25-22-13-14-27-26(22)29-18-28-25/h9-14,16-18,36H,1-8,15H2,(H,31,34)(H,32,35)(H,27,28,29)
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n/an/a 0.900n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human HDAC6 (1 to 1215 residues) expressed in baculovirus infected insect cells using RHKKAc as substrate in pres...


J Med Chem 60: 8336-8357 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00678
BindingDB Entry DOI: 10.7270/Q2CN76B6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50462724
PNG
(CHEMBL4243347)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(Nc2nc(-c3cn[nH]c3)c3cc[nH]c3n2)cc1
Show InChI InChI=1S/C23H26N8O3/c32-19(5-3-1-2-4-6-20(33)31-34)27-16-7-9-17(10-8-16)28-23-29-21(15-13-25-26-14-15)18-11-12-24-22(18)30-23/h7-14,34H,1-6H2,(H,25,26)(H,27,32)(H,31,33)(H2,24,28,29,30)
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n/an/a 0.960n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human JAK2 using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma-33P]ATP


Bioorg Med Chem Lett 28: 2636-2640 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.037
BindingDB Entry DOI: 10.7270/Q2T1568C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50210257
PNG
(CHEMBL3961053)
Show SMILES ONC(=O)C1CCN(CCOc2ccc3Nc4nccc(n4)-c4cccc(COC\C=C\COCc2c3)c4)CC1 |t:31|
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 | SB-1518 | SB1518)
Show SMILES C(CN1CCCC1)Oc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3 |t:29|
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
3D
3D Structure (crystal)
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50250136
PNG
(CHEMBL4095596)
Show SMILES CC(CCCCCC(=O)NO)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C17H22N6O2/c1-12(5-3-2-4-6-15(24)22-25)23-10-13(9-21-23)16-14-7-8-18-17(14)20-11-19-16/h7-12,25H,2-6H2,1H3,(H,22,24)(H,18,19,20)
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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 N-terminal GST tagged human HDAC6 (1 to 1215 residues) expressed in baculovirus infected insect cells using RHKKAc as substrate in pres...


J Med Chem 60: 8336-8357 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00678
BindingDB Entry DOI: 10.7270/Q2CN76B6
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 |t:32|
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
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50250135
PNG
(CHEMBL4060201)
Show SMILES ONC(=O)CCCCCCn1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H20N6O2/c23-14(21-24)5-3-1-2-4-8-22-10-12(9-20-22)15-13-6-7-17-16(13)19-11-18-15/h6-7,9-11,24H,1-5,8H2,(H,21,23)(H,17,18,19)
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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 N-terminal GST tagged human HDAC6 (1 to 1215 residues) expressed in baculovirus infected insect cells using RHKKAc as substrate in pres...


J Med Chem 60: 8336-8357 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00678
BindingDB Entry DOI: 10.7270/Q2CN76B6
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 |t:31|
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
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50462723
PNG
(CHEMBL4243458)
Show SMILES CCCn1cc(cn1)-c1nc(Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)nc2[nH]ccc12
Show InChI InChI=1S/C26H32N8O3/c1-2-15-34-17-18(16-28-34)24-21-13-14-27-25(21)32-26(31-24)30-20-11-9-19(10-12-20)29-22(35)7-5-3-4-6-8-23(36)33-37/h9-14,16-17,37H,2-8,15H2,1H3,(H,29,35)(H,33,36)(H2,27,30,31,32)
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n/an/a 1.60n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate


Bioorg Med Chem Lett 28: 2636-2640 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.037
BindingDB Entry DOI: 10.7270/Q2T1568C
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 |t:32|
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))
BDBM50250144
PNG
(CHEMBL4069283)
Show SMILES ONC(=O)CCCCCCCn1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C17H22N6O2/c24-15(22-25)6-4-2-1-3-5-9-23-11-13(10-21-23)16-14-7-8-18-17(14)20-12-19-16/h7-8,10-12,25H,1-6,9H2,(H,22,24)(H,18,19,20)
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n/an/a 1.80n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human HDAC6 (1 to 1215 residues) expressed in baculovirus infected insect cells using RHKKAc as substrate in pres...


J Med Chem 60: 8336-8357 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00678
BindingDB Entry DOI: 10.7270/Q2CN76B6
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6 using Arg-His-Lys-Lys (Ac) as substrate incubated for 2 hrs by fluorescence assay


Eur J Med Chem 184: (2019)


Article DOI: 10.1016/j.ejmech.2019.111755
BindingDB Entry DOI: 10.7270/Q2ZS30T4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50462724
PNG
(CHEMBL4243347)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(Nc2nc(-c3cn[nH]c3)c3cc[nH]c3n2)cc1
Show InChI InChI=1S/C23H26N8O3/c32-19(5-3-1-2-4-6-20(33)31-34)27-16-7-9-17(10-8-16)28-23-29-21(15-13-25-26-14-15)18-11-12-24-22(18)30-23/h7-14,34H,1-6H2,(H,25,26)(H,27,32)(H,31,33)(H2,24,28,29,30)
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n/an/a 2n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate


Bioorg Med Chem Lett 28: 2636-2640 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.037
BindingDB Entry DOI: 10.7270/Q2T1568C
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 |t:31|
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))
BDBM50462719
PNG
(CHEMBL4250891)
Show SMILES COCCn1cc(cn1)-c1nc(Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)nc2[nH]ccc12
Show InChI InChI=1S/C26H32N8O4/c1-38-15-14-34-17-18(16-28-34)24-21-12-13-27-25(21)32-26(31-24)30-20-10-8-19(9-11-20)29-22(35)6-4-2-3-5-7-23(36)33-37/h8-13,16-17,37H,2-7,14-15H2,1H3,(H,29,35)(H,33,36)(H2,27,30,31,32)
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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 human HDAC6 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate


Bioorg Med Chem Lett 28: 2636-2640 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.037
BindingDB Entry DOI: 10.7270/Q2T1568C
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50462727
PNG
(CHEMBL4237600)
Show SMILES CS(=O)(=O)CCn1cc(cn1)-c1nc(Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)nc2[nH]ccc12
Show InChI InChI=1S/C26H32N8O5S/c1-40(38,39)15-14-34-17-18(16-28-34)24-21-12-13-27-25(21)32-26(31-24)30-20-10-8-19(9-11-20)29-22(35)6-4-2-3-5-7-23(36)33-37/h8-13,16-17,37H,2-7,14-15H2,1H3,(H,29,35)(H,33,36)(H2,27,30,31,32)
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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 human HDAC6 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate


Bioorg Med Chem Lett 28: 2636-2640 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.037
BindingDB Entry DOI: 10.7270/Q2T1568C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50462719
PNG
(CHEMBL4250891)
Show SMILES COCCn1cc(cn1)-c1nc(Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)nc2[nH]ccc12
Show InChI InChI=1S/C26H32N8O4/c1-38-15-14-34-17-18(16-28-34)24-21-12-13-27-25(21)32-26(31-24)30-20-10-8-19(9-11-20)29-22(35)6-4-2-3-5-7-23(36)33-37/h8-13,16-17,37H,2-7,14-15H2,1H3,(H,29,35)(H,33,36)(H2,27,30,31,32)
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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 human JAK2 using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma-33P]ATP


Bioorg Med Chem Lett 28: 2636-2640 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.037
BindingDB Entry DOI: 10.7270/Q2T1568C
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 |t:40|
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
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 |t:41|
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))
BDBM50210254
PNG
(CHEMBL3980203)
Show SMILES ONC(=O)CCCCOc1ccc2Nc3nccc(n3)-c3cccc(COC\C=C\COCc1c2)c3 |t:29|
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 |t:40|
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
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50504581
PNG
(CHEMBL4554522)
Show SMILES COc1ccc(CN2CCC(CC2)Nc2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc3cc(OC)c(OC)cc23)cc1
Show InChI InChI=1S/C37H47N7O6/c1-48-29-16-10-25(11-17-29)24-44-20-18-28(19-21-44)39-36-30-22-32(49-2)33(50-3)23-31(30)41-37(42-36)40-27-14-12-26(13-15-27)38-34(45)8-6-4-5-7-9-35(46)43-47/h10-17,22-23,28,47H,4-9,18-21,24H2,1-3H3,(H,38,45)(H,43,46)(H2,39,40,41,42)
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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 human HDAC6 using Arg-His-Lys-Lys (Ac) as substrate incubated for 2 hrs by fluorescence assay


Eur J Med Chem 184: (2019)


Article DOI: 10.1016/j.ejmech.2019.111755
BindingDB Entry DOI: 10.7270/Q2ZS30T4
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 |t:30|
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))
BDBM50250145
PNG
(CHEMBL4060602)
Show SMILES ONC(=O)CCCCCn1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C15H18N6O2/c22-13(20-23)4-2-1-3-7-21-9-11(8-19-21)14-12-5-6-16-15(12)18-10-17-14/h5-6,8-10,23H,1-4,7H2,(H,20,22)(H,16,17,18)
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n/an/a 2.90n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human HDAC6 (1 to 1215 residues) expressed in baculovirus infected insect cells using RHKKAc as substrate in pres...


J Med Chem 60: 8336-8357 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00678
BindingDB Entry DOI: 10.7270/Q2CN76B6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50462722
PNG
(CHEMBL4250122)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(Nc2nc(-c3cnn(CC4CCCC4)c3)c3cc[nH]c3n2)cc1
Show InChI InChI=1S/C29H36N8O3/c38-25(9-3-1-2-4-10-26(39)36-40)32-22-11-13-23(14-12-22)33-29-34-27(24-15-16-30-28(24)35-29)21-17-31-37(19-21)18-20-7-5-6-8-20/h11-17,19-20,40H,1-10,18H2,(H,32,38)(H,36,39)(H2,30,33,34,35)
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n/an/a 3n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human JAK2 using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma-33P]ATP


Bioorg Med Chem Lett 28: 2636-2640 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.037
BindingDB Entry DOI: 10.7270/Q2T1568C
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50380399
PNG
(CHEMBL2018302 | Tubastatin A | US10227295, Compoun...)
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 human HDAC6 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate


Bioorg Med Chem Lett 28: 2636-2640 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.037
BindingDB Entry DOI: 10.7270/Q2T1568C
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50380399
PNG
(CHEMBL2018302 | Tubastatin A | US10227295, Compoun...)
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
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50380399
PNG
(CHEMBL2018302 | Tubastatin A | US10227295, Compoun...)
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 N-terminal GST tagged human HDAC6 (1 to 1215 residues) expressed in baculovirus infected insect cells using RHKKAc as substrate in pres...


J Med Chem 60: 8336-8357 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00678
BindingDB Entry DOI: 10.7270/Q2CN76B6
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)


(Homo sapiens (Human))
BDBM50250135
PNG
(CHEMBL4060201)
Show SMILES ONC(=O)CCCCCCn1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H20N6O2/c23-14(21-24)5-3-1-2-4-8-22-10-12(9-20-22)15-13-6-7-17-16(13)19-11-18-15/h6-7,9-11,24H,1-5,8H2,(H,21,23)(H,17,18,19)
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n/an/a 3.90n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in Baculovirus infected insect ...


J Med Chem 60: 8336-8357 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00678
BindingDB Entry DOI: 10.7270/Q2CN76B6
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 |t:30|
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 |t:28|
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 |t:32|
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
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50462720
PNG
(CHEMBL4248054)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(Nc2nc(-c3cnn(CCCCCOc4ccccc4)c3)c3cc[nH]c3n2)cc1
Show InChI InChI=1S/C34H40N8O4/c43-30(13-7-1-2-8-14-31(44)41-45)37-26-15-17-27(18-16-26)38-34-39-32(29-19-20-35-33(29)40-34)25-23-36-42(24-25)21-9-4-10-22-46-28-11-5-3-6-12-28/h3,5-6,11-12,15-20,23-24,45H,1-2,4,7-10,13-14,21-22H2,(H,37,43)(H,41,44)(H2,35,38,39,40)
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n/an/a 5.20n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate


Bioorg Med Chem Lett 28: 2636-2640 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.037
BindingDB Entry DOI: 10.7270/Q2T1568C
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50250135
PNG
(CHEMBL4060201)
Show SMILES ONC(=O)CCCCCCn1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H20N6O2/c23-14(21-24)5-3-1-2-4-8-22-10-12(9-20-22)15-13-6-7-17-16(13)19-11-18-15/h6-7,9-11,24H,1-5,8H2,(H,21,23)(H,17,18,19)
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n/an/a 5.80n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of C-terminal GST tagged human recombinant HDAC2 (1 to 488 residues) expressed in Baculovirus infected insect cells in presence of ATP


J Med Chem 60: 8336-8357 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00678
BindingDB Entry DOI: 10.7270/Q2CN76B6
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50504582
PNG
(CHEMBL4438378)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(Nc2nc(NC3CCN(Cc4ccccc4)CC3)c3sccc3n2)cc1
Show InChI InChI=1S/C32H39N7O3S/c40-28(10-6-1-2-7-11-29(41)38-42)33-24-12-14-25(15-13-24)35-32-36-27-18-21-43-30(27)31(37-32)34-26-16-19-39(20-17-26)22-23-8-4-3-5-9-23/h3-5,8-9,12-15,18,21,26,42H,1-2,6-7,10-11,16-17,19-20,22H2,(H,33,40)(H,38,41)(H2,34,35,36,37)
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n/an/a 5.90n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6 using Arg-His-Lys-Lys (Ac) as substrate incubated for 2 hrs by fluorescence assay


Eur J Med Chem 184: (2019)


Article DOI: 10.1016/j.ejmech.2019.111755
BindingDB Entry DOI: 10.7270/Q2ZS30T4
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50250136
PNG
(CHEMBL4095596)
Show SMILES CC(CCCCCC(=O)NO)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C17H22N6O2/c1-12(5-3-2-4-6-15(24)22-25)23-10-13(9-21-23)16-14-7-8-18-17(14)20-11-19-16/h7-12,25H,2-6H2,1H3,(H,22,24)(H,18,19,20)
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n/an/a 6n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of C-terminal FLAG His tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus infected sf21 cells using R...


J Med Chem 60: 8336-8357 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00678
BindingDB Entry DOI: 10.7270/Q2CN76B6
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50250158
PNG
(CHEMBL4088824)
Show SMILES ONC(=O)CCCCn1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C14H16N6O2/c21-12(19-22)3-1-2-6-20-8-10(7-18-20)13-11-4-5-15-14(11)17-9-16-13/h4-5,7-9,22H,1-3,6H2,(H,19,21)(H,15,16,17)
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n/an/a 6n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human HDAC6 (1 to 1215 residues) expressed in baculovirus infected insect cells using RHKKAc as substrate in pres...


J Med Chem 60: 8336-8357 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00678
BindingDB Entry DOI: 10.7270/Q2CN76B6
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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n/an/a 6.20n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 using Arg-His-Lys-Lys (Ac) as substrate incubated for 2 hrs by fluorescence assay


Eur J Med Chem 184: (2019)


Article DOI: 10.1016/j.ejmech.2019.111755
BindingDB Entry DOI: 10.7270/Q2ZS30T4
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 |t:40|
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
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50250135
PNG
(CHEMBL4060201)
Show SMILES ONC(=O)CCCCCCn1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H20N6O2/c23-14(21-24)5-3-1-2-4-8-22-10-12(9-20-22)15-13-6-7-17-16(13)19-11-18-15/h6-7,9-11,24H,1-5,8H2,(H,21,23)(H,17,18,19)
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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 C-terminal FLAG His tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus infected sf21 cells using R...


J Med Chem 60: 8336-8357 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00678
BindingDB Entry DOI: 10.7270/Q2CN76B6
More data for this
Ligand-Target Pair
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