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Compile Data Set for Download or QSAR

Found 99 hits with Last Name = 'teng' and Initial = 'cm'   
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
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50386657
PNG
(CHEMBL2048746)
Show SMILES ONC(=O)\C=C\c1ccc2n(ccc2c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C17H14N2O4S/c20-17(18-21)9-7-13-6-8-16-14(12-13)10-11-19(16)24(22,23)15-4-2-1-3-5-15/h1-12,21H,(H,18,20)/b9-7+
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n/an/a 1n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 after 30 mins by fluorometric assay


J Med Chem 55: 3777-91 (2012)


Article DOI: 10.1021/jm300197a
BindingDB Entry DOI: 10.7270/Q2CR5VD7
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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n/an/a 1.70n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 after 30 mins by fluorometric assay


J Med Chem 55: 3777-91 (2012)


Article DOI: 10.1021/jm300197a
BindingDB Entry DOI: 10.7270/Q2CR5VD7
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50386659
PNG
(CHEMBL2048750)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)n1ccc2cc(\C=C\C(=O)NO)ccc12
Show InChI InChI=1S/C19H18N2O6S/c1-26-17-7-5-15(12-18(17)27-2)28(24,25)21-10-9-14-11-13(3-6-16(14)21)4-8-19(22)20-23/h3-12,23H,1-2H3,(H,20,22)/b8-4+
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Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 after 30 mins by fluorometric assay


J Med Chem 55: 3777-91 (2012)


Article DOI: 10.1021/jm300197a
BindingDB Entry DOI: 10.7270/Q2CR5VD7
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50056985
PNG
(CHEMBL3329991)
Show SMILES Cc1[nH]c2ccccc2c1CCNS(=O)(=O)c1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C20H21N3O4S/c1-14-17(18-4-2-3-5-19(18)22-14)12-13-21-28(26,27)16-9-6-15(7-10-16)8-11-20(24)23-25/h2-11,21-22,25H,12-13H2,1H3,(H,23,24)/b11-8+
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Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa cells nuclear extracts incubated for 30 mins by fluorescent assay


Eur J Med Chem 85: 468-79 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.020
BindingDB Entry DOI: 10.7270/Q2NK3GQQ
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50386658
PNG
(CHEMBL2048749)
Show SMILES COc1ccc(cc1)S(=O)(=O)n1ccc2cc(\C=C\C(=O)NO)ccc12
Show InChI InChI=1S/C18H16N2O5S/c1-25-15-4-6-16(7-5-15)26(23,24)20-11-10-14-12-13(2-8-17(14)20)3-9-18(21)19-22/h2-12,22H,1H3,(H,19,21)/b9-3+
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Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 after 30 mins by fluorometric assay


J Med Chem 55: 3777-91 (2012)


Article DOI: 10.1021/jm300197a
BindingDB Entry DOI: 10.7270/Q2CR5VD7
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50056984
PNG
(CHEMBL3329990)
Show SMILES Cc1c(CCNS(=O)(=O)c2ccc(\C=C\C(=O)NO)cc2)c2ccccc2n1C
Show InChI InChI=1S/C21H23N3O4S/c1-15-18(19-5-3-4-6-20(19)24(15)2)13-14-22-29(27,28)17-10-7-16(8-11-17)9-12-21(25)23-26/h3-12,22,26H,13-14H2,1-2H3,(H,23,25)/b12-9+
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n/an/a 3.30n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa cells nuclear extracts incubated for 30 mins by fluorescent assay


Eur J Med Chem 85: 468-79 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.020
BindingDB Entry DOI: 10.7270/Q2NK3GQQ
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50056983
PNG
(CHEMBL3329992)
Show SMILES CCn1c(C)c(CCNS(=O)(=O)c2ccc(\C=C\C(=O)NO)cc2)c2ccccc12
Show InChI InChI=1S/C22H25N3O4S/c1-3-25-16(2)19(20-6-4-5-7-21(20)25)14-15-23-30(28,29)18-11-8-17(9-12-18)10-13-22(26)24-27/h4-13,23,27H,3,14-15H2,1-2H3,(H,24,26)/b13-10+
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n/an/a 3.40n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa cells nuclear extracts incubated for 30 mins by fluorescent assay


Eur J Med Chem 85: 468-79 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.020
BindingDB Entry DOI: 10.7270/Q2NK3GQQ
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50386657
PNG
(CHEMBL2048746)
Show SMILES ONC(=O)\C=C\c1ccc2n(ccc2c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C17H14N2O4S/c20-17(18-21)9-7-13-6-8-16-14(12-13)10-11-19(16)24(22,23)15-4-2-1-3-5-15/h1-12,21H,(H,18,20)/b9-7+
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n/an/a 4n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 after 30 mins by fluorometric assay


J Med Chem 55: 3777-91 (2012)


Article DOI: 10.1021/jm300197a
BindingDB Entry DOI: 10.7270/Q2CR5VD7
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/a 4n/an/an/an/an/an/a



National Research Institute of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1


Bioorg Med Chem Lett 16: 4440-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.036
BindingDB Entry DOI: 10.7270/Q2ZS2W33
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/a 5n/an/an/an/an/an/a



National Research Institute of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of COX1 assessed as TBX2 production in human whole blood


Bioorg Med Chem Lett 16: 4440-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.036
BindingDB Entry DOI: 10.7270/Q2ZS2W33
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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Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 after 30 mins by fluorometric assay


J Med Chem 55: 3777-91 (2012)


Article DOI: 10.1021/jm300197a
BindingDB Entry DOI: 10.7270/Q2CR5VD7
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50056975
PNG
(CHEMBL3329999)
Show SMILES Cn1cc(CCNS(=O)(=O)c2ccc(\C=C\C(=O)NO)cc2)c2ccccc12
Show InChI InChI=1S/C20H21N3O4S/c1-23-14-16(18-4-2-3-5-19(18)23)12-13-21-28(26,27)17-9-6-15(7-10-17)8-11-20(24)22-25/h2-11,14,21,25H,12-13H2,1H3,(H,22,24)/b11-8+
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n/an/a 5.70n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa cells nuclear extracts incubated for 30 mins by fluorescent assay


Eur J Med Chem 85: 468-79 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.020
BindingDB Entry DOI: 10.7270/Q2NK3GQQ
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50056974
PNG
(CHEMBL3329998)
Show SMILES ONC(=O)\C=C\c1ccc(cc1)S(=O)(=O)NCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C19H19N3O4S/c23-19(22-24)10-7-14-5-8-16(9-6-14)27(25,26)21-12-11-15-13-20-18-4-2-1-3-17(15)18/h1-10,13,20-21,24H,11-12H2,(H,22,23)/b10-7+
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n/an/a 6.60n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa cells nuclear extracts incubated for 30 mins by fluorescent assay


Eur J Med Chem 85: 468-79 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.020
BindingDB Entry DOI: 10.7270/Q2NK3GQQ
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50056982
PNG
(CHEMBL3329994)
Show SMILES CCN(CC)CCn1c(C)c(CCNS(=O)(=O)c2ccc(\C=C\C(=O)NO)cc2)c2ccccc12
Show InChI InChI=1S/C26H34N4O4S/c1-4-29(5-2)18-19-30-20(3)23(24-8-6-7-9-25(24)30)16-17-27-35(33,34)22-13-10-21(11-14-22)12-15-26(31)28-32/h6-15,27,32H,4-5,16-19H2,1-3H3,(H,28,31)/b15-12+
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n/an/a 7.30n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa cells nuclear extracts incubated for 30 mins by fluorescent assay


Eur J Med Chem 85: 468-79 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.020
BindingDB Entry DOI: 10.7270/Q2NK3GQQ
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50056978
PNG
(CHEMBL3330002)
Show SMILES Cl.Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\CNO)cc1
Show InChI InChI=1S/C21H25N3O/c1-16-19(20-6-2-3-7-21(20)24-16)12-14-22-15-18-10-8-17(9-11-18)5-4-13-23-25/h2-11,22-25H,12-15H2,1H3/b5-4+
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n/an/a 7.5n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa cells nuclear extracts incubated for 30 mins by fluorescent assay


Eur J Med Chem 85: 468-79 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.020
BindingDB Entry DOI: 10.7270/Q2NK3GQQ
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50056986
PNG
(CHEMBL3329993)
Show SMILES Cc1[nH]c2ccccc2c1CCNS(=O)(=O)c1cccc(\C=C\C(=O)NO)c1
Show InChI InChI=1S/C20H21N3O4S/c1-14-17(18-7-2-3-8-19(18)22-14)11-12-21-28(26,27)16-6-4-5-15(13-16)9-10-20(24)23-25/h2-10,13,21-22,25H,11-12H2,1H3,(H,23,24)/b10-9+
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n/an/a 7.90n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa cells nuclear extracts incubated for 30 mins by fluorescent assay


Eur J Med Chem 85: 468-79 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.020
BindingDB Entry DOI: 10.7270/Q2NK3GQQ
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 8.90n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 after 30 mins by fluorometric assay


J Med Chem 55: 3777-91 (2012)


Article DOI: 10.1021/jm300197a
BindingDB Entry DOI: 10.7270/Q2CR5VD7
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50056979
PNG
(CHEMBL3329997)
Show SMILES CC(C)N(CCc1c(C)[nH]c2ccccc12)S(=O)(=O)c1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C23H27N3O4S/c1-16(2)26(15-14-20-17(3)24-22-7-5-4-6-21(20)22)31(29,30)19-11-8-18(9-12-19)10-13-23(27)25-28/h4-13,16,24,28H,14-15H2,1-3H3,(H,25,27)/b13-10+
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n/an/a 9.20n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa cells nuclear extracts incubated for 30 mins by fluorescent assay


Eur J Med Chem 85: 468-79 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.020
BindingDB Entry DOI: 10.7270/Q2NK3GQQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50386657
PNG
(CHEMBL2048746)
Show SMILES ONC(=O)\C=C\c1ccc2n(ccc2c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C17H14N2O4S/c20-17(18-21)9-7-13-6-8-16-14(12-13)10-11-19(16)24(22,23)15-4-2-1-3-5-15/h1-12,21H,(H,18,20)/b9-7+
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n/an/a 12.3n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 after 30 mins by fluorometric assay


J Med Chem 55: 3777-91 (2012)


Article DOI: 10.1021/jm300197a
BindingDB Entry DOI: 10.7270/Q2CR5VD7
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50386659
PNG
(CHEMBL2048750)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)n1ccc2cc(\C=C\C(=O)NO)ccc12
Show InChI InChI=1S/C19H18N2O6S/c1-26-17-7-5-15(12-18(17)27-2)28(24,25)21-10-9-14-11-13(3-6-16(14)21)4-8-19(22)20-23/h3-12,23H,1-2H3,(H,20,22)/b8-4+
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n/an/a 18.1n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 after 30 mins by fluorometric assay


J Med Chem 55: 3777-91 (2012)


Article DOI: 10.1021/jm300197a
BindingDB Entry DOI: 10.7270/Q2CR5VD7
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50386661
PNG
(CHEMBL2048752)
Show SMILES ONC(=O)\C=C\c1ccc2n(ccc2c1)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C17H13N3O6S/c21-17(18-22)8-2-12-1-7-16-13(11-12)9-10-19(16)27(25,26)15-5-3-14(4-6-15)20(23)24/h1-11,22H,(H,18,21)/b8-2+
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n/an/a 18.3n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 after 30 mins by fluorometric assay


J Med Chem 55: 3777-91 (2012)


Article DOI: 10.1021/jm300197a
BindingDB Entry DOI: 10.7270/Q2CR5VD7
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM25150
PNG
((2E)-N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]prop-2...)
Show SMILES ONC(=O)\C=C\c1cccc(c1)S(=O)(=O)Nc1ccccc1
Show InChI InChI=1S/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22(20,21)17-13-6-2-1-3-7-13/h1-11,17,19H,(H,16,18)/b10-9+
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n/an/a 26n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa cells nuclear extracts incubated for 30 mins by fluorescent assay


Eur J Med Chem 85: 468-79 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.020
BindingDB Entry DOI: 10.7270/Q2NK3GQQ
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50056980
PNG
(CHEMBL3329996)
Show SMILES CCN(CCc1c(C)[nH]c2ccccc12)S(=O)(=O)c1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C22H25N3O4S/c1-3-25(15-14-19-16(2)23-21-7-5-4-6-20(19)21)30(28,29)18-11-8-17(9-12-18)10-13-22(26)24-27/h4-13,23,27H,3,14-15H2,1-2H3,(H,24,26)/b13-10+
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n/an/a 30n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa cells nuclear extracts incubated for 30 mins by fluorescent assay


Eur J Med Chem 85: 468-79 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.020
BindingDB Entry DOI: 10.7270/Q2NK3GQQ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50386660
PNG
(CHEMBL2048751)
Show SMILES ONC(=O)\C=C\c1ccc2n(ccc2c1)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C17H13FN2O4S/c18-14-3-5-15(6-4-14)25(23,24)20-10-9-13-11-12(1-7-16(13)20)2-8-17(21)19-22/h1-11,22H,(H,19,21)/b8-2+
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n/an/a 33.2n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 after 30 mins by fluorometric assay


J Med Chem 55: 3777-91 (2012)


Article DOI: 10.1021/jm300197a
BindingDB Entry DOI: 10.7270/Q2CR5VD7
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/a 36n/an/an/an/an/an/a



National Research Institute of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of COX2 assessed as LPS-stimulated PGE2 production in human whole blood leukocyte


Bioorg Med Chem Lett 16: 4440-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.036
BindingDB Entry DOI: 10.7270/Q2ZS2W33
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50386662
PNG
(CHEMBL2048755)
Show SMILES ONC(=O)\C=C\c1ccc2n(Cc3ccccc3)ccc2c1
Show InChI InChI=1S/C18H16N2O2/c21-18(19-22)9-7-14-6-8-17-16(12-14)10-11-20(17)13-15-4-2-1-3-5-15/h1-12,22H,13H2,(H,19,21)/b9-7+
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n/an/a 40.4n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 after 30 mins by fluorometric assay


J Med Chem 55: 3777-91 (2012)


Article DOI: 10.1021/jm300197a
BindingDB Entry DOI: 10.7270/Q2CR5VD7
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50056976
PNG
(CHEMBL3330000)
Show SMILES ONC(=O)\C=C\c1ccc(cc1)S(=O)(=O)N1CCc2c(C1)[nH]c1ccccc21
Show InChI InChI=1S/C20H19N3O4S/c24-20(22-25)10-7-14-5-8-15(9-6-14)28(26,27)23-12-11-17-16-3-1-2-4-18(16)21-19(17)13-23/h1-10,21,25H,11-13H2,(H,22,24)/b10-7+
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n/an/a 44n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa cells nuclear extracts incubated for 30 mins by fluorescent assay


Eur J Med Chem 85: 468-79 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.020
BindingDB Entry DOI: 10.7270/Q2NK3GQQ
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50386659
PNG
(CHEMBL2048750)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)n1ccc2cc(\C=C\C(=O)NO)ccc12
Show InChI InChI=1S/C19H18N2O6S/c1-26-17-7-5-15(12-18(17)27-2)28(24,25)21-10-9-14-11-13(3-6-16(14)21)4-8-19(22)20-23/h3-12,23H,1-2H3,(H,20,22)/b8-4+
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n/an/a 45.4n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 after 30 mins by fluorometric assay


J Med Chem 55: 3777-91 (2012)


Article DOI: 10.1021/jm300197a
BindingDB Entry DOI: 10.7270/Q2CR5VD7
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50056981
PNG
(CHEMBL3329995)
Show SMILES CN(CCc1c(C)[nH]c2ccccc12)S(=O)(=O)c1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O4S/c1-15-18(19-5-3-4-6-20(19)22-15)13-14-24(2)29(27,28)17-10-7-16(8-11-17)9-12-21(25)23-26/h3-12,22,26H,13-14H2,1-2H3,(H,23,25)/b12-9+
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n/an/a 47n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa cells nuclear extracts incubated for 30 mins by fluorescent assay


Eur J Med Chem 85: 468-79 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.020
BindingDB Entry DOI: 10.7270/Q2NK3GQQ
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50386660
PNG
(CHEMBL2048751)
Show SMILES ONC(=O)\C=C\c1ccc2n(ccc2c1)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C17H13FN2O4S/c18-14-3-5-15(6-4-14)25(23,24)20-10-9-13-11-12(1-7-16(13)20)2-8-17(21)19-22/h1-11,22H,(H,19,21)/b8-2+
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n/an/a 59.2n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 after 30 mins by fluorometric assay


J Med Chem 55: 3777-91 (2012)


Article DOI: 10.1021/jm300197a
BindingDB Entry DOI: 10.7270/Q2CR5VD7
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50386661
PNG
(CHEMBL2048752)
Show SMILES ONC(=O)\C=C\c1ccc2n(ccc2c1)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C17H13N3O6S/c21-17(18-22)8-2-12-1-7-16-13(11-12)9-10-19(16)27(25,26)15-5-3-14(4-6-15)20(23)24/h1-11,22H,(H,18,21)/b8-2+
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n/an/a 69.9n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 after 30 mins by fluorometric assay


J Med Chem 55: 3777-91 (2012)


Article DOI: 10.1021/jm300197a
BindingDB Entry DOI: 10.7270/Q2CR5VD7
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50386662
PNG
(CHEMBL2048755)
Show SMILES ONC(=O)\C=C\c1ccc2n(Cc3ccccc3)ccc2c1
Show InChI InChI=1S/C18H16N2O2/c21-18(19-22)9-7-14-6-8-17-16(12-14)10-11-20(17)13-15-4-2-1-3-5-15/h1-12,22H,13H2,(H,19,21)/b9-7+
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n/an/a 71.2n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 after 30 mins by fluorometric assay


J Med Chem 55: 3777-91 (2012)


Article DOI: 10.1021/jm300197a
BindingDB Entry DOI: 10.7270/Q2CR5VD7
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50386658
PNG
(CHEMBL2048749)
Show SMILES COc1ccc(cc1)S(=O)(=O)n1ccc2cc(\C=C\C(=O)NO)ccc12
Show InChI InChI=1S/C18H16N2O5S/c1-25-15-4-6-16(7-5-15)26(23,24)20-11-10-14-12-13(2-8-17(14)20)3-9-18(21)19-22/h2-12,22H,1H3,(H,19,21)/b9-3+
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n/an/a 125n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 after 30 mins by fluorometric assay


J Med Chem 55: 3777-91 (2012)


Article DOI: 10.1021/jm300197a
BindingDB Entry DOI: 10.7270/Q2CR5VD7
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50386661
PNG
(CHEMBL2048752)
Show SMILES ONC(=O)\C=C\c1ccc2n(ccc2c1)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C17H13N3O6S/c21-17(18-22)8-2-12-1-7-16-13(11-12)9-10-19(16)27(25,26)15-5-3-14(4-6-15)20(23)24/h1-11,22H,(H,18,21)/b8-2+
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n/an/a 189n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 after 30 mins by fluorometric assay


J Med Chem 55: 3777-91 (2012)


Article DOI: 10.1021/jm300197a
BindingDB Entry DOI: 10.7270/Q2CR5VD7
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50386660
PNG
(CHEMBL2048751)
Show SMILES ONC(=O)\C=C\c1ccc2n(ccc2c1)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C17H13FN2O4S/c18-14-3-5-15(6-4-14)25(23,24)20-10-9-13-11-12(1-7-16(13)20)2-8-17(21)19-22/h1-11,22H,(H,19,21)/b8-2+
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Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 after 30 mins by fluorometric assay


J Med Chem 55: 3777-91 (2012)


Article DOI: 10.1021/jm300197a
BindingDB Entry DOI: 10.7270/Q2CR5VD7
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
Protein tyrosine phosphatase type IVA 2


(Homo sapiens (Human))
BDBM50312665
PNG
(CHEMBL1088572 | Sodium 2-(2-Fluorophenyl)-6,7-meth...)
Show SMILES OP([O-])(=O)OC1CC(=Nc2cc3OCOc3cc12)c1ccccc1F |c:7|
Show InChI InChI=1S/C16H13FNO6P/c17-11-4-2-1-3-9(11)12-6-14(24-25(19,20)21)10-5-15-16(23-8-22-15)7-13(10)18-12/h1-5,7,14H,6,8H2,(H2,19,20,21)/p-1
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n/an/a 314n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of human PTP4A2 by enzyme assay


J Med Chem 53: 1616-26 (2010)


Article DOI: 10.1021/jm901292j
BindingDB Entry DOI: 10.7270/Q2XG9R8X
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
Cyclooxygenase


(Homo sapiens (Human))
BDBM11639
PNG
(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
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n/an/a 330n/an/an/an/an/an/a



National Research Institute of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of COX2 assessed as LPS-stimulated PGE2 production in human whole blood leukocyte


Bioorg Med Chem Lett 16: 4440-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.036
BindingDB Entry DOI: 10.7270/Q2ZS2W33
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/a 340n/an/an/an/an/an/a



National Research Institute of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2


Bioorg Med Chem Lett 16: 4440-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.036
BindingDB Entry DOI: 10.7270/Q2ZS2W33
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50386658
PNG
(CHEMBL2048749)
Show SMILES COc1ccc(cc1)S(=O)(=O)n1ccc2cc(\C=C\C(=O)NO)ccc12
Show InChI InChI=1S/C18H16N2O5S/c1-25-15-4-6-16(7-5-15)26(23,24)20-11-10-14-12-13(2-8-17(14)20)3-9-18(21)19-22/h2-12,22H,1H3,(H,19,21)/b9-3+
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n/an/a 362n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 after 30 mins by fluorometric assay


J Med Chem 55: 3777-91 (2012)


Article DOI: 10.1021/jm300197a
BindingDB Entry DOI: 10.7270/Q2CR5VD7
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM23926
PNG
((E)-resveratrol | 5-[(E)-2-(4-hydroxyphenyl)etheny...)
Show SMILES Oc1ccc(\C=C\c2cc(O)cc(O)c2)cc1
Show InChI InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
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n/an/a 380n/an/an/an/an/an/a



National Research Institute of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1


Bioorg Med Chem Lett 16: 4440-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.036
BindingDB Entry DOI: 10.7270/Q2ZS2W33
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50386662
PNG
(CHEMBL2048755)
Show SMILES ONC(=O)\C=C\c1ccc2n(Cc3ccccc3)ccc2c1
Show InChI InChI=1S/C18H16N2O2/c21-18(19-22)9-7-14-6-8-17-16(12-14)10-11-20(17)13-15-4-2-1-3-5-15/h1-12,22H,13H2,(H,19,21)/b9-7+
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n/an/a 381n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 after 30 mins by fluorometric assay


J Med Chem 55: 3777-91 (2012)


Article DOI: 10.1021/jm300197a
BindingDB Entry DOI: 10.7270/Q2CR5VD7
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM11639
PNG
(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
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n/an/a 440n/an/an/an/an/an/a



National Research Institute of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of ovine COX2


Bioorg Med Chem Lett 16: 4440-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.036
BindingDB Entry DOI: 10.7270/Q2ZS2W33
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Signal transducer and activator of transcription 3


(Homo sapiens (Human))
BDBM50109346
PNG
(CHEMBL3600746)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccccc1-c1ccc(cc1)C#N
Show InChI InChI=1S/C20H16N2O3S/c1-25-17-10-12-18(13-11-17)26(23,24)22-20-5-3-2-4-19(20)16-8-6-15(14-21)7-9-16/h2-13,22H,1H3
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n/an/a 440n/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
Protein tyrosine phosphatase type IVA 1


(Homo sapiens (Human))
BDBM50312665
PNG
(CHEMBL1088572 | Sodium 2-(2-Fluorophenyl)-6,7-meth...)
Show SMILES OP([O-])(=O)OC1CC(=Nc2cc3OCOc3cc12)c1ccccc1F |c:7|
Show InChI InChI=1S/C16H13FNO6P/c17-11-4-2-1-3-9(11)12-6-14(24-25(19,20)21)10-5-15-16(23-8-22-15)7-13(10)18-12/h1-5,7,14H,6,8H2,(H2,19,20,21)/p-1
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n/an/a 676n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of human PTP4A1 by enzyme assay


J Med Chem 53: 1616-26 (2010)


Article DOI: 10.1021/jm901292j
BindingDB Entry DOI: 10.7270/Q2XG9R8X
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50056977
PNG
(CHEMBL3330001)
Show SMILES Cc1[nH]c2ccccc2c1CCNS(=O)(=O)c1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C18H19N3O4S/c1-12-15(16-4-2-3-5-17(16)20-12)10-11-19-26(24,25)14-8-6-13(7-9-14)18(22)21-23/h2-9,19-20,23H,10-11H2,1H3,(H,21,22)
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n/an/a 772n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa cells nuclear extracts incubated for 30 mins by fluorescent assay


Eur J Med Chem 85: 468-79 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.020
BindingDB Entry DOI: 10.7270/Q2NK3GQQ
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50312665
PNG
(CHEMBL1088572 | Sodium 2-(2-Fluorophenyl)-6,7-meth...)
Show SMILES OP([O-])(=O)OC1CC(=Nc2cc3OCOc3cc12)c1ccccc1F |c:7|
Show InChI InChI=1S/C16H13FNO6P/c17-11-4-2-1-3-9(11)12-6-14(24-25(19,20)21)10-5-15-16(23-8-22-15)7-13(10)18-12/h1-5,7,14H,6,8H2,(H2,19,20,21)/p-1
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n/an/a 1.62E+3n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by enzyme assay


J Med Chem 53: 1616-26 (2010)


Article DOI: 10.1021/jm901292j
BindingDB Entry DOI: 10.7270/Q2XG9R8X
More data for this
Ligand-Target Pair
Cathepsin E


(Homo sapiens (Human))
BDBM50312665
PNG
(CHEMBL1088572 | Sodium 2-(2-Fluorophenyl)-6,7-meth...)
Show SMILES OP([O-])(=O)OC1CC(=Nc2cc3OCOc3cc12)c1ccccc1F |c:7|
Show InChI InChI=1S/C16H13FNO6P/c17-11-4-2-1-3-9(11)12-6-14(24-25(19,20)21)10-5-15-16(23-8-22-15)7-13(10)18-12/h1-5,7,14H,6,8H2,(H2,19,20,21)/p-1
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n/an/a 1.71E+3n/an/an/an/an/an/a



China Medical University

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin E by enzyme assay


J Med Chem 53: 1616-26 (2010)


Article DOI: 10.1021/jm901292j
BindingDB Entry DOI: 10.7270/Q2XG9R8X
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50140278
PNG
(4-((E)-4-Amino-2-methylsulfanyl-phenylazo)-benzene...)
Show SMILES CSc1cc(N)ccc1\N=N\c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C13H14N4O2S2/c1-20-13-8-9(14)2-7-12(13)17-16-10-3-5-11(6-4-10)21(15,18)19/h2-8H,14H2,1H3,(H2,15,18,19)/b17-16+
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n/an/a 2.04E+3n/an/an/an/an/an/a



National Research Institute of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of COX2 assessed as LPS-stimulated PGE2 production in human whole blood leukocyte


Bioorg Med Chem Lett 16: 4440-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.036
BindingDB Entry DOI: 10.7270/Q2ZS2W33
More data for this
Ligand-Target Pair
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