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Compile Data Set for Download or QSAR

Found 92 hits with Last Name = 'tsai' and Initial = 'a'   
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
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50050712
PNG
(CHEMBL3318007)
Show SMILES OC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:3.2,wD:10.12,(15.61,-25.66,;14.11,-26.02,;13.05,-24.9,;13.67,-27.49,;14.73,-28.62,;14.29,-30.09,;12.8,-30.45,;11.74,-29.34,;12.83,-28.23,;13.22,-29.72,;12.18,-27.86,;11.12,-26.75,;9.63,-27.1,;9.19,-28.58,;7.69,-28.94,;6.63,-27.82,;7.06,-26.35,;8.56,-25.99,;9,-24.51,;7.25,-30.41,;8.2,-31.63,;7.32,-32.91,;5.84,-32.47,;4.53,-33.27,;3.18,-32.54,;3.14,-31,;1.79,-30.27,;4.45,-30.19,;5.8,-30.93,)|
Show InChI InChI=1/C20H19F2N5O2/c21-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(22)19(27-18)26-16-10-3-1-9(2-4-10)15(16)20(28)29/h5-10,15-16H,1-4H2,(H,23,24)(H,28,29)(H,25,26,27)/t9?,10?,15-,16-/s2
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1.60E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin)


J Med Chem 57: 6668-78 (2014)


Article DOI: 10.1021/jm5007275
BindingDB Entry DOI: 10.7270/Q2R21316
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319605
PNG
(US10174007, Example 50 | [(1R,5S,6R)-3-{5-cyano-4-...)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(F)c(c1C#N)C(C)(F)F
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n/an/a 1.5n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319583
PNG
(US10174007, Example 2)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(Cl)c(c1C#N)C(F)(F)F |r|
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Pfizer Inc.

US Patent




US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319582
PNG
(US10174007, Example 1)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(cc(c1C#N)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1 |r|
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Pfizer Inc.

US Patent




US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319602
PNG
(US10174007, Example 42 | [(1R,5S,6R)-3-{5-methyl-2...)
Show SMILES C[C@H]1CCN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(C)c(n1)C(F)(F)F
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n/an/a 2.40n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319605
PNG
(US10174007, Example 50 | [(1R,5S,6R)-3-{5-cyano-4-...)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(F)c(c1C#N)C(C)(F)F
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n/an/a 2.60n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319600
PNG
(US10174007, Example 24 | [(1R,5S,6R)-3-{2-[(2S,3R)...)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(C)c(n1)C(F)(F)F
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n/an/a 3.30n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319582
PNG
(US10174007, Example 1)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(cc(c1C#N)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1 |r|
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n/an/a 3.30n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319583
PNG
(US10174007, Example 2)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(Cl)c(c1C#N)C(F)(F)F |r|
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n/an/a 3.60n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319601
PNG
(US10174007, Example 40 | [(1R,5S,6R)-3-{5-chloro-6...)
Show SMILES C[C@H]1CCN1c1nc(C(F)F)c(Cl)c(n1)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1
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n/an/a 3.70n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319605
PNG
(US10174007, Example 50 | [(1R,5S,6R)-3-{5-cyano-4-...)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(F)c(c1C#N)C(C)(F)F
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n/an/a 4.40n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50439674
PNG
(RICOLINOSTAT | US8609678, 2-(diphenylamino)-N-(7-(...)
Show SMILES ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30)
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n/an/a 4.70n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) using RHKK(Ac) (379 to 382) p53 peptide as substrate by fluorescence assay


J Med Chem 57: 4009-22 (2014)


Article DOI: 10.1021/jm401899x
BindingDB Entry DOI: 10.7270/Q28917F9
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50015233
PNG
(CHEMBL3262727)
Show SMILES ONC(=O)\C=C\c1cccc(c1)S(=O)(=O)n1ccc2cccnc12
Show InChI InChI=1S/C16H13N3O4S/c20-15(18-21)7-6-12-3-1-5-14(11-12)24(22,23)19-10-8-13-4-2-9-17-16(13)19/h1-11,21H,(H,18,20)/b7-6+
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n/an/a 5.20n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) using RHKK(Ac) (379 to 382) p53 peptide as substrate by fluorescence assay


J Med Chem 57: 4009-22 (2014)


Article DOI: 10.1021/jm401899x
BindingDB Entry DOI: 10.7270/Q28917F9
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319582
PNG
(US10174007, Example 1)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(cc(c1C#N)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1 |r|
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n/an/a 5.5n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319583
PNG
(US10174007, Example 2)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(Cl)c(c1C#N)C(F)(F)F |r|
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n/an/a 6.80n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319582
PNG
(US10174007, Example 1)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(cc(c1C#N)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1 |r|
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n/an/a 7.30n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319603
PNG
(US10174007, Example 43 | [(1R,5S,6R)-3-{6-(difluor...)
Show SMILES C[C@H]1CCN1c1nc(C(F)F)c(C)c(n1)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1
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n/an/a 8n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319585
PNG
(US10174007, Example 4)
Show SMILES C[C@H]1CCN1c1nc(cc(n1)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1 |r|
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n/an/a 8.40n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319602
PNG
(US10174007, Example 42 | [(1R,5S,6R)-3-{5-methyl-2...)
Show SMILES C[C@H]1CCN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(C)c(n1)C(F)(F)F
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n/an/a 8.80n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
BindingDB Entry DOI: 10.7270/Q20867DX
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 9.40n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) using RHKK(Ac) (379 to 382) p53 peptide as substrate by fluorescence assay


J Med Chem 57: 4009-22 (2014)


Article DOI: 10.1021/jm401899x
BindingDB Entry DOI: 10.7270/Q28917F9
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319600
PNG
(US10174007, Example 24 | [(1R,5S,6R)-3-{2-[(2S,3R)...)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(C)c(n1)C(F)(F)F
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n/an/a 9.70n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319602
PNG
(US10174007, Example 42 | [(1R,5S,6R)-3-{5-methyl-2...)
Show SMILES C[C@H]1CCN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(C)c(n1)C(F)(F)F
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n/an/a 10.5n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319600
PNG
(US10174007, Example 24 | [(1R,5S,6R)-3-{2-[(2S,3R)...)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(C)c(n1)C(F)(F)F
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n/an/a 11n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319601
PNG
(US10174007, Example 40 | [(1R,5S,6R)-3-{5-chloro-6...)
Show SMILES C[C@H]1CCN1c1nc(C(F)F)c(Cl)c(n1)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1
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n/an/a 11.1n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319600
PNG
(US10174007, Example 24 | [(1R,5S,6R)-3-{2-[(2S,3R)...)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(C)c(n1)C(F)(F)F
PDB
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n/an/a 12.1n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319586
PNG
(US10174007, Example 5)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(cc(n1)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1 |r|
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Pfizer Inc.

US Patent




US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319585
PNG
(US10174007, Example 4)
Show SMILES C[C@H]1CCN1c1nc(cc(n1)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1 |r|
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Pfizer Inc.

US Patent




US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319603
PNG
(US10174007, Example 43 | [(1R,5S,6R)-3-{6-(difluor...)
Show SMILES C[C@H]1CCN1c1nc(C(F)F)c(C)c(n1)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1
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US Patent




US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319586
PNG
(US10174007, Example 5)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(cc(n1)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1 |r|
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Pfizer Inc.

US Patent




US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319598
PNG
(US10174007, Example 13)
Show SMILES COc1c(nc(nc1C(F)(F)F)N1C[C@@H](O)[C@@H]1C)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1 |r|
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Pfizer Inc.

US Patent




US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319585
PNG
(US10174007, Example 4)
Show SMILES C[C@H]1CCN1c1nc(cc(n1)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1 |r|
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Pfizer Inc.

US Patent




US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319601
PNG
(US10174007, Example 40 | [(1R,5S,6R)-3-{5-chloro-6...)
Show SMILES C[C@H]1CCN1c1nc(C(F)F)c(Cl)c(n1)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1
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Pfizer Inc.

US Patent




US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50439674
PNG
(RICOLINOSTAT | US8609678, 2-(diphenylamino)-N-(7-(...)
Show SMILES ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30)
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n/an/a 48n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 (unknown origin) using RHKK(Ac) (379 to 382) p53 peptide as substrate by fluorescence assay


J Med Chem 57: 4009-22 (2014)


Article DOI: 10.1021/jm401899x
BindingDB Entry DOI: 10.7270/Q28917F9
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319603
PNG
(US10174007, Example 43 | [(1R,5S,6R)-3-{6-(difluor...)
Show SMILES C[C@H]1CCN1c1nc(C(F)F)c(C)c(n1)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1
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n/an/a 48.6n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319589
PNG
(US10174007, Example 8)
Show SMILES CCc1c(nc(nc1C(F)(F)F)N1C[C@@H](O)[C@@H]1C)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1 |r|
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Pfizer Inc.

US Patent




US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50439674
PNG
(RICOLINOSTAT | US8609678, 2-(diphenylamino)-N-(7-(...)
Show SMILES ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30)
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n/an/a 58n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) using RHKK(Ac) (379 to 382) p53 peptide as substrate by fluorescence assay


J Med Chem 57: 4009-22 (2014)


Article DOI: 10.1021/jm401899x
BindingDB Entry DOI: 10.7270/Q28917F9
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319586
PNG
(US10174007, Example 5)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(cc(n1)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1 |r|
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n/an/a 58.8n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319585
PNG
(US10174007, Example 4)
Show SMILES C[C@H]1CCN1c1nc(cc(n1)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1 |r|
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n/an/a 66n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319586
PNG
(US10174007, Example 5)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(cc(n1)C(F)(F)F)N1C[C@H]2[C@H](CC(O)=O)[C@H]2C1 |r|
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n/an/a 95.5n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
BindingDB Entry DOI: 10.7270/Q20867DX
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 110n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) using RHKK(Ac) (379 to 382) p53 peptide as substrate by fluorescence assay


J Med Chem 57: 4009-22 (2014)


Article DOI: 10.1021/jm401899x
BindingDB Entry DOI: 10.7270/Q28917F9
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319588
PNG
(US10174007, Example 7)
Show SMILES C[C@H]1[C@H](O)CN1c1nc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(C2CC2)c(n1)C(F)(F)F |r|
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n/an/a 111n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319587
PNG
(US10174007, Example 6)
Show SMILES OC(=O)C[C@H]1[C@@H]2CN(C[C@H]12)c1cc(nc(n1)C1CCC1)C(F)(F)F |r|
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n/an/a 170n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319590
PNG
(US10174007, Example 9)
Show SMILES C[C@@H]1N(C[C@@]1(C)O)c1nc(cc(n1)C(F)(F)F)N1C[C@H]2[C@H](CS(C)(=O)=O)[C@H]2C1 |r|
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n/an/a 188n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Signal transducer and activator of transcription 3


(Homo sapiens (Human))
BDBM50109348
PNG
(CHEMBL3600757)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccccc1-c1ccc(C#N)c(F)c1
Show InChI InChI=1S/C20H15FN2O3S/c1-26-16-8-10-17(11-9-16)27(24,25)23-20-5-3-2-4-18(20)14-6-7-15(13-22)19(21)12-14/h2-12,23H,1H3
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n/an/a 200n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of STAT3 tyrosine phosphorylation in human A549 cells by sandwich ELISA method


J Med Chem 58: 6549-58 (2015)


BindingDB Entry DOI: 10.7270/Q2S1849T
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319584
PNG
(US10174007, Example 3)
Show SMILES COC(=O)C[C@H]1[C@@H]2CN(C[C@H]12)c1cc(nc(n1)N1CC[C@@H]1C)C(F)(F)F |r|
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n/an/a 256n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50015235
PNG
(CHEMBL3262725)
Show SMILES ONC(=O)\C=C\c1cccc(c1)S(=O)(=O)n1ccc2ccncc12
Show InChI InChI=1S/C16H13N3O4S/c20-16(18-21)5-4-12-2-1-3-14(10-12)24(22,23)19-9-7-13-6-8-17-11-15(13)19/h1-11,21H,(H,18,20)/b5-4+
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n/an/a 280n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) using RHKK(Ac) (379 to 382) p53 peptide as substrate by fluorescence assay


J Med Chem 57: 4009-22 (2014)


Article DOI: 10.1021/jm401899x
BindingDB Entry DOI: 10.7270/Q28917F9
More data for this
Ligand-Target Pair
Ketohexokinase


(Homo sapiens (Human))
BDBM319593
PNG
(US10174007, Example 12)
Show SMILES C[C@H]1[C@H](O)CN1c1cc(N2C[C@H]3[C@H](CC(O)=O)[C@H]3C2)c(Cl)c(n1)C(C)(F)F |r|
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n/an/a 289n/an/an/an/an/an/a



Pfizer Inc.

US Patent




US Patent US10174007 (2019)


Article DOI: 10.1016/j.bmcl.2005.11.052
BindingDB Entry DOI: 10.7270/Q20867DX
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50015233
PNG
(CHEMBL3262727)
Show SMILES ONC(=O)\C=C\c1cccc(c1)S(=O)(=O)n1ccc2cccnc12
Show InChI InChI=1S/C16H13N3O4S/c20-15(18-21)7-6-12-3-1-5-14(11-12)24(22,23)19-10-8-13-4-2-9-17-16(13)19/h1-11,21H,(H,18,20)/b7-6+
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n/an/a 310n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) using RHKK(Ac) (379 to 382) p53 peptide as substrate by fluorescence assay


J Med Chem 57: 4009-22 (2014)


Article DOI: 10.1021/jm401899x
BindingDB Entry DOI: 10.7270/Q28917F9
More data for this
Ligand-Target Pair
Signal transducer and activator of transcription 3


(Homo sapiens (Human))
BDBM50109349
PNG
(CHEMBL3600853)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C(C)=O)c1ccccc1-c1ccc(cc1)C#N
Show InChI InChI=1S/C22H18N2O4S/c1-16(25)24(29(26,27)20-13-11-19(28-2)12-14-20)22-6-4-3-5-21(22)18-9-7-17(15-23)8-10-18/h3-14H,1-2H3
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n/an/a 320n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of STAT3 tyrosine phosphorylation in human A549 cells by sandwich ELISA method


J Med Chem 58: 6549-58 (2015)


BindingDB Entry DOI: 10.7270/Q2S1849T
More data for this
Ligand-Target Pair
Histone deacetylase 2


(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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Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 (unknown origin) using RHKK(Ac) (379 to 382) p53 peptide as substrate by fluorescence assay


J Med Chem 57: 4009-22 (2014)


Article DOI: 10.1021/jm401899x
BindingDB Entry DOI: 10.7270/Q28917F9
More data for this
Ligand-Target Pair
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