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Compile Data Set for Download or QSAR

Found 81 hits with Last Name = 'sethi' and Initial = 't'   
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
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))		BDBM50257123
PNG
(CHEMBL4072279)
Show SMILES COc1cnc-2c(c1)C(=O)c1c-2n(CCCNC2=NCCS2)c(=O)c2cc(Cl)ccc12 |t:19|
Show InChI InChI=1S/C22H19ClN4O3S/c1-30-13-10-16-18(26-11-13)19-17(20(16)28)14-4-3-12(23)9-15(14)21(29)27(19)7-2-5-24-22-25-6-8-31-22/h3-4,9-11H,2,5-8H2,1H3,(H,24,25)
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n/an/a 1.19E+4n/an/an/an/an/an/a



Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, and the Purdue Center for Cancer Research, Purdue University , West Lafayette, Indiana 47907, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-[32P]-labeled single stranded DNA containing a 3'-phosphotyrosine as substrate after 15 mins...

J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))		BDBM50257089
PNG
(CHEMBL4083140)
Show SMILES COc1cnc-2c(c1)C(=O)c1c-2n(CCCN2CCC(O)CC2)c(=O)c2cc(Cl)ccc12
Show InChI InChI=1S/C24H24ClN3O4/c1-32-16-12-19-21(26-13-16)22-20(23(19)30)17-4-3-14(25)11-18(17)24(31)28(22)8-2-7-27-9-5-15(29)6-10-27/h3-4,11-13,15,29H,2,5-10H2,1H3
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n/an/a 1.40E+4n/an/an/an/an/an/a



Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, and the Purdue Center for Cancer Research, Purdue University , West Lafayette, Indiana 47907, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-[32P]-labeled single stranded DNA containing a 3'-phosphotyrosine as substrate after 15 mins...

J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))		BDBM50257106
PNG
(CHEMBL4077196)
Show SMILES CNCCCn1c2-c3ncc(OC)cc3C(=O)c2c2ccc(Cl)cc2c1=O
Show InChI InChI=1S/C20H18ClN3O3/c1-22-6-3-7-24-18-16(13-5-4-11(21)8-14(13)20(24)26)19(25)15-9-12(27-2)10-23-17(15)18/h4-5,8-10,22H,3,6-7H2,1-2H3
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n/an/a 1.60E+4n/an/an/an/an/an/a



Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, and the Purdue Center for Cancer Research, Purdue University , West Lafayette, Indiana 47907, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-[32P]-labeled single stranded DNA containing a 3'-phosphotyrosine as substrate after 15 mins...

J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))		BDBM50257102
PNG
(CHEMBL4090922)
Show SMILES COc1cnc-2c(c1)C(=O)c1c-2n(CCCN2CCNCC2)c(=O)c2cc(Cl)ccc12
Show InChI InChI=1S/C23H23ClN4O3/c1-31-15-12-18-20(26-13-15)21-19(22(18)29)16-4-3-14(24)11-17(16)23(30)28(21)8-2-7-27-9-5-25-6-10-27/h3-4,11-13,25H,2,5-10H2,1H3
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n/an/a 2.02E+4n/an/an/an/an/an/a



Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, and the Purdue Center for Cancer Research, Purdue University , West Lafayette, Indiana 47907, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-[32P]-labeled single stranded DNA containing a 3'-phosphotyrosine as substrate after 15 mins...

J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))		BDBM50257107
PNG
(CHEMBL4079315)
Show SMILES CCNCCCn1c2-c3ncc(OC)cc3C(=O)c2c2ccc(Cl)cc2c1=O
Show InChI InChI=1S/C21H20ClN3O3/c1-3-23-7-4-8-25-19-17(14-6-5-12(22)9-15(14)21(25)27)20(26)16-10-13(28-2)11-24-18(16)19/h5-6,9-11,23H,3-4,7-8H2,1-2H3
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n/an/a 2.22E+4n/an/an/an/an/an/a



Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, and the Purdue Center for Cancer Research, Purdue University , West Lafayette, Indiana 47907, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-[32P]-labeled single stranded DNA containing a 3'-phosphotyrosine as substrate after 15 mins...

J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))		BDBM50257120
PNG
(CHEMBL4072940)
Show SMILES COc1cnc-2c(c1)C(=O)c1c-2n(CCCN2CCCC2)c(=O)c2cc(Cl)ccc12
Show InChI InChI=1S/C23H22ClN3O3/c1-30-15-12-18-20(25-13-15)21-19(22(18)28)16-6-5-14(24)11-17(16)23(29)27(21)10-4-9-26-7-2-3-8-26/h5-6,11-13H,2-4,7-10H2,1H3
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n/an/a 2.75E+4n/an/an/an/an/an/a



Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, and the Purdue Center for Cancer Research, Purdue University , West Lafayette, Indiana 47907, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-[32P]-labeled single stranded DNA containing a 3'-phosphotyrosine as substrate after 15 mins...

J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50257123
PNG
(CHEMBL4072279)
Show SMILES COc1cnc-2c(c1)C(=O)c1c-2n(CCCNC2=NCCS2)c(=O)c2cc(Cl)ccc12 |t:19|
Show InChI InChI=1S/C22H19ClN4O3S/c1-30-13-10-16-18(26-11-13)19-17(20(16)28)14-4-3-12(23)9-15(14)21(29)27(19)7-2-5-24-22-25-6-8-31-22/h3-4,9-11H,2,5-8H2,1H3,(H,24,25)
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n/an/a 3.29E+4n/an/an/an/an/an/a



Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, and the Purdue Center for Cancer Research, Purdue University , West Lafayette, Indiana 47907, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDP2 using 3'-labeled alpha-[32P]-cordycepin as substrate after 15 mins

J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))		BDBM50257105
PNG
(CHEMBL4064072)
Show SMILES COc1cnc-2c(c1)C(=O)c1c-2n(CCCNC(C)C)c(=O)c2cc(Cl)ccc12
Show InChI InChI=1S/C22H22ClN3O3/c1-12(2)24-7-4-8-26-20-18(15-6-5-13(23)9-16(15)22(26)28)21(27)17-10-14(29-3)11-25-19(17)20/h5-6,9-12,24H,4,7-8H2,1-3H3
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n/an/a 3.33E+4n/an/an/an/an/an/a



Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, and the Purdue Center for Cancer Research, Purdue University , West Lafayette, Indiana 47907, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-[32P]-labeled single stranded DNA containing a 3'-phosphotyrosine as substrate after 15 mins...

J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50257101
PNG
(CHEMBL4063586)
Show SMILES COc1cnc-2c(c1)C(=O)c1c-2n(CCCNC2=NCCS2)c(=O)c2cc(F)ccc12 |t:19|
Show InChI InChI=1S/C22H19FN4O3S/c1-30-13-10-16-18(26-11-13)19-17(20(16)28)14-4-3-12(23)9-15(14)21(29)27(19)7-2-5-24-22-25-6-8-31-22/h3-4,9-11H,2,5-8H2,1H3,(H,24,25)
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n/an/a 6.16E+4n/an/an/an/an/an/a



Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, and the Purdue Center for Cancer Research, Purdue University , West Lafayette, Indiana 47907, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDP2 using 3'-labeled alpha-[32P]-cordycepin as substrate after 15 mins

J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50257119
PNG
(CHEMBL4076362)
Show SMILES CCNCCCn1c2-c3ncc(OC)cc3C(=O)c2c2ccc(F)cc2c1=O
Show InChI InChI=1S/C21H20FN3O3/c1-3-23-7-4-8-25-19-17(14-6-5-12(22)9-15(14)21(25)27)20(26)16-10-13(28-2)11-24-18(16)19/h5-6,9-11,23H,3-4,7-8H2,1-2H3
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n/an/a 1.04E+5n/an/an/an/an/an/a



Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, and the Purdue Center for Cancer Research, Purdue University , West Lafayette, Indiana 47907, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDP2 using 3'-labeled alpha-[32P]-cordycepin as substrate after 15 mins

J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50257104
PNG
(CHEMBL4063011)
Show SMILES COc1cnc-2c(c1)C(=O)c1c-2n(CCCN2CCNCC2)c(=O)c2cc(F)ccc12
Show InChI InChI=1S/C23H23FN4O3/c1-31-15-12-18-20(26-13-15)21-19(22(18)29)16-4-3-14(24)11-17(16)23(30)28(21)8-2-7-27-9-5-25-6-10-27/h3-4,11-13,25H,2,5-10H2,1H3
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n/an/a 1.07E+5n/an/an/an/an/an/a



Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, and the Purdue Center for Cancer Research, Purdue University , West Lafayette, Indiana 47907, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDP2 using 3'-labeled alpha-[32P]-cordycepin as substrate after 15 mins

J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50257124
PNG
(CHEMBL4070873)
Show SMILES CNCCCn1c2-c3ncc(OC)cc3C(=O)c2c2ccc(F)cc2c1=O
Show InChI InChI=1S/C20H18FN3O3/c1-22-6-3-7-24-18-16(13-5-4-11(21)8-14(13)20(24)26)19(25)15-9-12(27-2)10-23-17(15)18/h4-5,8-10,22H,3,6-7H2,1-2H3
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n/an/a 1.08E+5n/an/an/an/an/an/a



Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, and the Purdue Center for Cancer Research, Purdue University , West Lafayette, Indiana 47907, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDP2 using 3'-labeled alpha-[32P]-cordycepin as substrate after 15 mins

J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))		BDBM50257126
PNG
(CHEMBL4101133)
Show SMILES COc1cnc-2c(c1)C(=O)c1c-2n(CCCN2CCC(O)CC2)c(=O)c2cc(F)ccc12
Show InChI InChI=1S/C24H24FN3O4/c1-32-16-12-19-21(26-13-16)22-20(23(19)30)17-4-3-14(25)11-18(17)24(31)28(22)8-2-7-27-9-5-15(29)6-10-27/h3-4,11-13,15,29H,2,5-10H2,1H3
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n/an/a>1.11E+5n/an/an/an/an/an/a



Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, and the Purdue Center for Cancer Research, Purdue University , West Lafayette, Indiana 47907, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-[32P]-labeled single stranded DNA containing a 3'-phosphotyrosine as substrate after 15 mins...

J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))		BDBM50257127
PNG
(CHEMBL4085641)
Show SMILES COc1cnc-2c(c1)C(=O)c1c-2n(CCCNC(C)C)c(=O)c2cc(F)ccc12
Show InChI InChI=1S/C22H22FN3O3/c1-12(2)24-7-4-8-26-20-18(15-6-5-13(23)9-16(15)22(26)28)21(27)17-10-14(29-3)11-25-19(17)20/h5-6,9-12,24H,4,7-8H2,1-3H3
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Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, and the Purdue Center for Cancer Research, Purdue University , West Lafayette, Indiana 47907, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-[32P]-labeled single stranded DNA containing a 3'-phosphotyrosine as substrate after 15 mins...

J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))		BDBM50257124
PNG
(CHEMBL4070873)
Show SMILES CNCCCn1c2-c3ncc(OC)cc3C(=O)c2c2ccc(F)cc2c1=O
Show InChI InChI=1S/C20H18FN3O3/c1-22-6-3-7-24-18-16(13-5-4-11(21)8-14(13)20(24)26)19(25)15-9-12(27-2)10-23-17(15)18/h4-5,8-10,22H,3,6-7H2,1-2H3
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Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, and the Purdue Center for Cancer Research, Purdue University , West Lafayette, Indiana 47907, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-[32P]-labeled single stranded DNA containing a 3'-phosphotyrosine as substrate after 15 mins...

J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))		BDBM50257125
PNG
(CHEMBL4094373)
Show SMILES COc1cnc-2c(c1)C(=O)c1c-2n(CCCN2CCCC2)c(=O)c2cc(F)ccc12
Show InChI InChI=1S/C23H22FN3O3/c1-30-15-12-18-20(25-13-15)21-19(22(18)28)16-6-5-14(24)11-17(16)23(29)27(21)10-4-9-26-7-2-3-8-26/h5-6,11-13H,2-4,7-10H2,1H3
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n/an/a>1.11E+5n/an/an/an/an/an/a



Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, and the Purdue Center for Cancer Research, Purdue University , West Lafayette, Indiana 47907, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-[32P]-labeled single stranded DNA containing a 3'-phosphotyrosine as substrate after 15 mins...

J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50257099
PNG
(CHEMBL4103520)
Show SMILES COc1cnc-2c(c1)C(=O)c1c-2n(CCCn2ccnc2)c(=O)c2cc(Cl)ccc12
Show InChI InChI=1S/C22H17ClN4O3/c1-30-14-10-17-19(25-11-14)20-18(21(17)28)15-4-3-13(23)9-16(15)22(29)27(20)7-2-6-26-8-5-24-12-26/h3-5,8-12H,2,6-7H2,1H3
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n/an/a>1.11E+5n/an/an/an/an/an/a



Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, and the Purdue Center for Cancer Research, Purdue University , West Lafayette, Indiana 47907, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDP2 using 3'-labeled alpha-[32P]-cordycepin as substrate after 15 mins

J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50257126
PNG
(CHEMBL4101133)
Show SMILES COc1cnc-2c(c1)C(=O)c1c-2n(CCCN2CCC(O)CC2)c(=O)c2cc(F)ccc12
Show InChI InChI=1S/C24H24FN3O4/c1-32-16-12-19-21(26-13-16)22-20(23(19)30)17-4-3-14(25)11-18(17)24(31)28(22)8-2-7-27-9-5-15(29)6-10-27/h3-4,11-13,15,29H,2,5-10H2,1H3
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n/an/a>1.11E+5n/an/an/an/an/an/a



Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, and the Purdue Center for Cancer Research, Purdue University , West Lafayette, Indiana 47907, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDP2 using 3'-labeled alpha-[32P]-cordycepin as substrate after 15 mins

J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50257127
PNG
(CHEMBL4085641)
Show SMILES COc1cnc-2c(c1)C(=O)c1c-2n(CCCNC(C)C)c(=O)c2cc(F)ccc12
Show InChI InChI=1S/C22H22FN3O3/c1-12(2)24-7-4-8-26-20-18(15-6-5-13(23)9-16(15)22(26)28)21(27)17-10-14(29-3)11-25-19(17)20/h5-6,9-12,24H,4,7-8H2,1-3H3
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n/an/a>1.11E+5n/an/an/an/an/an/a



Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, and the Purdue Center for Cancer Research, Purdue University , West Lafayette, Indiana 47907, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDP2 using 3'-labeled alpha-[32P]-cordycepin as substrate after 15 mins

J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50008923
PNG
((S)-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O |r|
Show InChI InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1
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PubMed
n/an/a>1.11E+5n/an/an/an/an/an/a



Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, and the Purdue Center for Cancer Research, Purdue University , West Lafayette, Indiana 47907, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDP2 using 3'-labeled alpha-[32P]-cordycepin as substrate after 15 mins

J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50257089
PNG
(CHEMBL4083140)
Show SMILES COc1cnc-2c(c1)C(=O)c1c-2n(CCCN2CCC(O)CC2)c(=O)c2cc(Cl)ccc12
Show InChI InChI=1S/C24H24ClN3O4/c1-32-16-12-19-21(26-13-16)22-20(23(19)30)17-4-3-14(25)11-18(17)24(31)28(22)8-2-7-27-9-5-15(29)6-10-27/h3-4,11-13,15,29H,2,5-10H2,1H3
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n/an/a>1.11E+5n/an/an/an/an/an/a



Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, and the Purdue Center for Cancer Research, Purdue University , West Lafayette, Indiana 47907, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDP2 using 3'-labeled alpha-[32P]-cordycepin as substrate after 15 mins

J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))		BDBM50257090
PNG
(CHEMBL4072994)
Show SMILES COc1cnc-2c(c1)C(=O)c1c-2n(CCCN2CCOCC2)c(=O)c2cc(F)ccc12
Show InChI InChI=1S/C23H22FN3O4/c1-30-15-12-18-20(25-13-15)21-19(22(18)28)16-4-3-14(24)11-17(16)23(29)27(21)6-2-5-26-7-9-31-10-8-26/h3-4,11-13H,2,5-10H2,1H3
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n/an/a>1.11E+5n/an/an/an/an/an/a



Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, and the Purdue Center for Cancer Research, Purdue University , West Lafayette, Indiana 47907, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-[32P]-labeled single stranded DNA containing a 3'-phosphotyrosine as substrate after 15 mins...

J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))		BDBM50257099
PNG
(CHEMBL4103520)
Show SMILES COc1cnc-2c(c1)C(=O)c1c-2n(CCCn2ccnc2)c(=O)c2cc(Cl)ccc12
Show InChI InChI=1S/C22H17ClN4O3/c1-30-14-10-17-19(25-11-14)20-18(21(17)28)15-4-3-13(23)9-16(15)22(29)27(20)7-2-6-26-8-5-24-12-26/h3-5,8-12H,2,6-7H2,1H3
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n/an/a>1.11E+5n/an/an/an/an/an/a



Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, and the Purdue Center for Cancer Research, Purdue University , West Lafayette, Indiana 47907, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-[32P]-labeled single stranded DNA containing a 3'-phosphotyrosine as substrate after 15 mins...

J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))		BDBM50257100
PNG
(CHEMBL4079995)
Show SMILES COc1cnc-2c(c1)C(=O)c1c-2n(CCCn2ccnc2)c(=O)c2cc(F)ccc12
Show InChI InChI=1S/C22H17FN4O3/c1-30-14-10-17-19(25-11-14)20-18(21(17)28)15-4-3-13(23)9-16(15)22(29)27(20)7-2-6-26-8-5-24-12-26/h3-5,8-12H,2,6-7H2,1H3
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n/an/a>1.11E+5n/an/an/an/an/an/a



Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, and the Purdue Center for Cancer Research, Purdue University , West Lafayette, Indiana 47907, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-[32P]-labeled single stranded DNA containing a 3'-phosphotyrosine as substrate after 15 mins...

J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))		BDBM50257101
PNG
(CHEMBL4063586)
Show SMILES COc1cnc-2c(c1)C(=O)c1c-2n(CCCNC2=NCCS2)c(=O)c2cc(F)ccc12 |t:19|
Show InChI InChI=1S/C22H19FN4O3S/c1-30-13-10-16-18(26-11-13)19-17(20(16)28)14-4-3-12(23)9-15(14)21(29)27(19)7-2-5-24-22-25-6-8-31-22/h3-4,9-11H,2,5-8H2,1H3,(H,24,25)
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n/an/a>1.11E+5n/an/an/an/an/an/a



Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, and the Purdue Center for Cancer Research, Purdue University , West Lafayette, Indiana 47907, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-[32P]-labeled single stranded DNA containing a 3'-phosphotyrosine as substrate after 15 mins...

J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))		BDBM50257104
PNG
(CHEMBL4063011)
Show SMILES COc1cnc-2c(c1)C(=O)c1c-2n(CCCN2CCNCC2)c(=O)c2cc(F)ccc12
Show InChI InChI=1S/C23H23FN4O3/c1-31-15-12-18-20(26-13-15)21-19(22(18)29)16-4-3-14(24)11-17(16)23(30)28(21)8-2-7-27-9-5-25-6-10-27/h3-4,11-13,25H,2,5-10H2,1H3
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n/an/a>1.11E+5n/an/an/an/an/an/a



Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, and the Purdue Center for Cancer Research, Purdue University , West Lafayette, Indiana 47907, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-[32P]-labeled single stranded DNA containing a 3'-phosphotyrosine as substrate after 15 mins...

J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))		BDBM50257119
PNG
(CHEMBL4076362)
Show SMILES CCNCCCn1c2-c3ncc(OC)cc3C(=O)c2c2ccc(F)cc2c1=O
Show InChI InChI=1S/C21H20FN3O3/c1-3-23-7-4-8-25-19-17(14-6-5-12(22)9-15(14)21(25)27)20(26)16-10-13(28-2)11-24-18(16)19/h5-6,9-11,23H,3-4,7-8H2,1-2H3
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n/an/a>1.11E+5n/an/an/an/an/an/a



Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, and the Purdue Center for Cancer Research, Purdue University , West Lafayette, Indiana 47907, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-[32P]-labeled single stranded DNA containing a 3'-phosphotyrosine as substrate after 15 mins...

J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))		BDBM50257122
PNG
(CHEMBL4099136)
Show SMILES COc1cnc-2c(c1)C(=O)c1c-2n(CCCN2CCOCC2)c(=O)c2cc(Cl)ccc12
Show InChI InChI=1S/C23H22ClN3O4/c1-30-15-12-18-20(25-13-15)21-19(22(18)28)16-4-3-14(24)11-17(16)23(29)27(21)6-2-5-26-7-9-31-10-8-26/h3-4,11-13H,2,5-10H2,1H3
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n/an/a>1.11E+5n/an/an/an/an/an/a



Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, and the Purdue Center for Cancer Research, Purdue University , West Lafayette, Indiana 47907, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-[32P]-labeled single stranded DNA containing a 3'-phosphotyrosine as substrate after 15 mins...

J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))		BDBM50008923
PNG
((S)-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-...)
Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O |r|
Show InChI InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1
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n/an/a>1.11E+5n/an/an/an/an/an/a



Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, and the Purdue Center for Cancer Research, Purdue University , West Lafayette, Indiana 47907, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-[32P]-labeled single stranded DNA containing a 3'-phosphotyrosine as substrate after 15 mins...

J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50257121
PNG
(CHEMBL4068761)
Show SMILES COc1cnc-2c(c1)C(=O)c1c-2n(CCCN2CCN(C)CC2)c(=O)c2cc(F)ccc12
Show InChI InChI=1S/C24H25FN4O3/c1-27-8-10-28(11-9-27)6-3-7-29-22-20(17-5-4-15(25)12-18(17)24(29)31)23(30)19-13-16(32-2)14-26-21(19)22/h4-5,12-14H,3,6-11H2,1-2H3
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n/an/a>1.11E+5n/an/an/an/an/an/a



Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, and the Purdue Center for Cancer Research, Purdue University , West Lafayette, Indiana 47907, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDP2 using 3'-labeled alpha-[32P]-cordycepin as substrate after 15 mins

J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50257125
PNG
(CHEMBL4094373)
Show SMILES COc1cnc-2c(c1)C(=O)c1c-2n(CCCN2CCCC2)c(=O)c2cc(F)ccc12
Show InChI InChI=1S/C23H22FN3O3/c1-30-15-12-18-20(25-13-15)21-19(22(18)28)16-6-5-14(24)11-17(16)23(29)27(21)10-4-9-26-7-2-3-8-26/h5-6,11-13H,2-4,7-10H2,1H3
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n/an/a>1.11E+5n/an/an/an/an/an/a



Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, and the Purdue Center for Cancer Research, Purdue University , West Lafayette, Indiana 47907, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDP2 using 3'-labeled alpha-[32P]-cordycepin as substrate after 15 mins

J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50257120
PNG
(CHEMBL4072940)
Show SMILES COc1cnc-2c(c1)C(=O)c1c-2n(CCCN2CCCC2)c(=O)c2cc(Cl)ccc12
Show InChI InChI=1S/C23H22ClN3O3/c1-30-15-12-18-20(25-13-15)21-19(22(18)28)16-6-5-14(24)11-17(16)23(29)27(21)10-4-9-26-7-2-3-8-26/h5-6,11-13H,2-4,7-10H2,1H3
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n/an/a>1.11E+5n/an/an/an/an/an/a



Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, and the Purdue Center for Cancer Research, Purdue University , West Lafayette, Indiana 47907, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDP2 using 3'-labeled alpha-[32P]-cordycepin as substrate after 15 mins

J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50257107
PNG
(CHEMBL4079315)
Show SMILES CCNCCCn1c2-c3ncc(OC)cc3C(=O)c2c2ccc(Cl)cc2c1=O
Show InChI InChI=1S/C21H20ClN3O3/c1-3-23-7-4-8-25-19-17(14-6-5-12(22)9-15(14)21(25)27)20(26)16-10-13(28-2)11-24-18(16)19/h5-6,9-11,23H,3-4,7-8H2,1-2H3
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n/an/a>1.11E+5n/an/an/an/an/an/a



Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, and the Purdue Center for Cancer Research, Purdue University , West Lafayette, Indiana 47907, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDP2 using 3'-labeled alpha-[32P]-cordycepin as substrate after 15 mins

J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50257106
PNG
(CHEMBL4077196)
Show SMILES CNCCCn1c2-c3ncc(OC)cc3C(=O)c2c2ccc(Cl)cc2c1=O
Show InChI InChI=1S/C20H18ClN3O3/c1-22-6-3-7-24-18-16(13-5-4-11(21)8-14(13)20(24)26)19(25)15-9-12(27-2)10-23-17(15)18/h4-5,8-10,22H,3,6-7H2,1-2H3
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Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, and the Purdue Center for Cancer Research, Purdue University , West Lafayette, Indiana 47907, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDP2 using 3'-labeled alpha-[32P]-cordycepin as substrate after 15 mins

J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50257105
PNG
(CHEMBL4064072)
Show SMILES COc1cnc-2c(c1)C(=O)c1c-2n(CCCNC(C)C)c(=O)c2cc(Cl)ccc12
Show InChI InChI=1S/C22H22ClN3O3/c1-12(2)24-7-4-8-26-20-18(15-6-5-13(23)9-16(15)22(26)28)21(27)17-10-14(29-3)11-25-19(17)20/h5-6,9-12,24H,4,7-8H2,1-3H3
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n/an/a>1.11E+5n/an/an/an/an/an/a



Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, and the Purdue Center for Cancer Research, Purdue University , West Lafayette, Indiana 47907, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDP2 using 3'-labeled alpha-[32P]-cordycepin as substrate after 15 mins

J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50257102
PNG
(CHEMBL4090922)
Show SMILES COc1cnc-2c(c1)C(=O)c1c-2n(CCCN2CCNCC2)c(=O)c2cc(Cl)ccc12
Show InChI InChI=1S/C23H23ClN4O3/c1-31-15-12-18-20(26-13-15)21-19(22(18)29)16-4-3-14(24)11-17(16)23(30)28(21)8-2-7-27-9-5-25-6-10-27/h3-4,11-13,25H,2,5-10H2,1H3
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n/an/a>1.11E+5n/an/an/an/an/an/a



Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, and the Purdue Center for Cancer Research, Purdue University , West Lafayette, Indiana 47907, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDP2 using 3'-labeled alpha-[32P]-cordycepin as substrate after 15 mins

J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50257100
PNG
(CHEMBL4079995)
Show SMILES COc1cnc-2c(c1)C(=O)c1c-2n(CCCn2ccnc2)c(=O)c2cc(F)ccc12
Show InChI InChI=1S/C22H17FN4O3/c1-30-14-10-17-19(25-11-14)20-18(21(17)28)15-4-3-13(23)9-16(15)22(29)27(20)7-2-6-26-8-5-24-12-26/h3-5,8-12H,2,6-7H2,1H3
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n/an/a>1.11E+5n/an/an/an/an/an/a



Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, and the Purdue Center for Cancer Research, Purdue University , West Lafayette, Indiana 47907, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDP2 using 3'-labeled alpha-[32P]-cordycepin as substrate after 15 mins

J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))		BDBM50257121
PNG
(CHEMBL4068761)
Show SMILES COc1cnc-2c(c1)C(=O)c1c-2n(CCCN2CCN(C)CC2)c(=O)c2cc(F)ccc12
Show InChI InChI=1S/C24H25FN4O3/c1-27-8-10-28(11-9-27)6-3-7-29-22-20(17-5-4-15(25)12-18(17)24(29)31)23(30)19-13-16(32-2)14-26-21(19)22/h4-5,12-14H,3,6-11H2,1-2H3
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n/an/a>1.11E+5n/an/an/an/an/an/a



Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, and the Purdue Center for Cancer Research, Purdue University , West Lafayette, Indiana 47907, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant TDP1 (unknown origin) using 5'-[32P]-labeled single stranded DNA containing a 3'-phosphotyrosine as substrate after 15 mins...

J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50257122
PNG
(CHEMBL4099136)
Show SMILES COc1cnc-2c(c1)C(=O)c1c-2n(CCCN2CCOCC2)c(=O)c2cc(Cl)ccc12
Show InChI InChI=1S/C23H22ClN3O4/c1-30-15-12-18-20(25-13-15)21-19(22(18)28)16-4-3-14(24)11-17(16)23(29)27(21)6-2-5-26-7-9-31-10-8-26/h3-4,11-13H,2,5-10H2,1H3
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n/an/a>1.11E+5n/an/an/an/an/an/a



Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, and the Purdue Center for Cancer Research, Purdue University , West Lafayette, Indiana 47907, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDP2 using 3'-labeled alpha-[32P]-cordycepin as substrate after 15 mins

J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))		BDBM50257090
PNG
(CHEMBL4072994)
Show SMILES COc1cnc-2c(c1)C(=O)c1c-2n(CCCN2CCOCC2)c(=O)c2cc(F)ccc12
Show InChI InChI=1S/C23H22FN3O4/c1-30-15-12-18-20(25-13-15)21-19(22(18)28)16-4-3-14(24)11-17(16)23(29)27(21)6-2-5-26-7-9-31-10-8-26/h3-4,11-13H,2,5-10H2,1H3
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n/an/a>1.11E+5n/an/an/an/an/an/a



Department of Medicinal Chemistry and Molecular Pharmacology, College of Pharmacy, and the Purdue Center for Cancer Research, Purdue University , West Lafayette, Indiana 47907, United States.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDP2 using 3'-labeled alpha-[32P]-cordycepin as substrate after 15 mins

J Med Chem 60: 5364-5376 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01870
BindingDB Entry DOI: 10.7270/Q290266B
More data for this
Ligand-Target Pair
Galectin-8


(Homo sapiens (Human))		BDBM50533579
PNG
(CHEMBL4519227)
Show SMILES [H][C@]1(O[C@H](CO)[C@H](O)[C@H](OCc2cc3ccc(OC)cc3oc2=O)[C@H]1O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cc3ccc(OC)cc3oc2=O)[C@H]1O |r|
Show InChI InChI=1S/C34H38O16S/c1-43-19-5-3-15-7-17(31(41)47-21(15)9-19)13-45-29-25(37)23(11-35)49-33(27(29)39)51-34-28(40)30(26(38)24(12-36)50-34)46-14-18-8-16-4-6-20(44-2)10-22(16)48-32(18)42/h3-10,23-30,33-40H,11-14H2,1-2H3/t23-,24-,25+,26+,27-,28-,29+,30+,33+,34+/m1/s1
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n/an/an/a 8.40E+4n/an/an/an/an/a



Institute of Science Education and Research-Kolkata (IISER) Kolkata

Curated by ChEMBL


Assay Description
Competitive binding affinity to recombinant human galectin-8 N-terminal after 5 mins in presence of fluorescent probe 2-(fluorescein-5-yl-carbonylami...

J Med Chem 59: 8141-7 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00957
BindingDB Entry DOI: 10.7270/Q2X63RF4
More data for this
Ligand-Target Pair
Galectin-9


(Homo sapiens (Human))		BDBM50533579
PNG
(CHEMBL4519227)
Show SMILES [H][C@]1(O[C@H](CO)[C@H](O)[C@H](OCc2cc3ccc(OC)cc3oc2=O)[C@H]1O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cc3ccc(OC)cc3oc2=O)[C@H]1O |r|
Show InChI InChI=1S/C34H38O16S/c1-43-19-5-3-15-7-17(31(41)47-21(15)9-19)13-45-29-25(37)23(11-35)49-33(27(29)39)51-34-28(40)30(26(38)24(12-36)50-34)46-14-18-8-16-4-6-20(44-2)10-22(16)48-32(18)42/h3-10,23-30,33-40H,11-14H2,1-2H3/t23-,24-,25+,26+,27-,28-,29+,30+,33+,34+/m1/s1
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n/an/an/a 8.30E+3n/an/an/an/an/a



Institute of Science Education and Research-Kolkata (IISER) Kolkata

Curated by ChEMBL


Assay Description
Competitive binding affinity to recombinant human galectin-9 N-terminal after 5 mins in presence of fluorescent probe 2-(fluorescein-5-yl-carbonylami...

J Med Chem 59: 8141-7 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00957
BindingDB Entry DOI: 10.7270/Q2X63RF4
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50533580
PNG
(CHEMBL4446622)
Show SMILES [H][C@]1(O[C@H](CO)[C@H](O)[C@H](OCc2cc3ccccc3oc2=O)[C@H]1O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cc3ccccc3oc2=O)[C@H]1O |r|
Show InChI InChI=1S/C32H34O14S/c33-11-21-23(35)27(41-13-17-9-15-5-1-3-7-19(15)43-29(17)39)25(37)31(45-21)47-32-26(38)28(24(36)22(12-34)46-32)42-14-18-10-16-6-2-4-8-20(16)44-30(18)40/h1-10,21-28,31-38H,11-14H2/t21-,22-,23+,24+,25-,26-,27+,28+,31+,32+/m1/s1
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n/an/an/a 3.00E+3n/an/an/an/an/a



Institute of Science Education and Research-Kolkata (IISER) Kolkata

Curated by ChEMBL


Assay Description
Competitive binding affinity to recombinant human galectin-3 R144K mutant after 5 mins in presence of fluorescent probe 2-(fluorescein-5/6-yl-carbony...

J Med Chem 59: 8141-7 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00957
BindingDB Entry DOI: 10.7270/Q2X63RF4
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50077225
PNG
((2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5...)
Show SMILES OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C12H22O10S/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11+,12+/m1/s1
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n/an/an/a 4.90E+4n/an/an/an/an/a



Institute of Science Education and Research-Kolkata (IISER) Kolkata

Curated by ChEMBL


Assay Description
Competitive binding affinity to human galectin-3 after 5 mins in presence of fluorescent probe by fluorescence polarization assay

J Med Chem 59: 8141-7 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00957
BindingDB Entry DOI: 10.7270/Q2X63RF4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Galectin-4


(Homo sapiens (Human))		BDBM50077225
PNG
((2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5...)
Show SMILES OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C12H22O10S/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11+,12+/m1/s1
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n/an/an/a 4.10E+5n/an/an/an/an/a



Institute of Science Education and Research-Kolkata (IISER) Kolkata

Curated by ChEMBL


Assay Description
Competitive binding affinity to recombinant human galectin-4 N-terminal after 5 mins in presence of fluorescent probe 3,3'-dideoxy-3-[4-(fluorescein-...

J Med Chem 59: 8141-7 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00957
BindingDB Entry DOI: 10.7270/Q2X63RF4
More data for this
Ligand-Target Pair
Galectin-9


(Homo sapiens (Human))		BDBM50533581
PNG
(CHEMBL4588244)
Show SMILES [H][C@]1(O[C@H](CO)[C@H](O)[C@H](OCc2cc3cc(Cl)ccc3oc2=O)[C@H]1O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cc3cc(Cl)ccc3oc2=O)[C@H]1O |r|
Show InChI InChI=1S/C32H32Cl2O14S/c33-17-1-3-19-13(7-17)5-15(29(41)45-19)11-43-27-23(37)21(9-35)47-31(25(27)39)49-32-26(40)28(24(38)22(10-36)48-32)44-12-16-6-14-8-18(34)2-4-20(14)46-30(16)42/h1-8,21-28,31-32,35-40H,9-12H2/t21-,22-,23+,24+,25-,26-,27+,28+,31+,32+/m1/s1
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n/an/an/a 1.40E+5n/an/an/an/an/a



Institute of Science Education and Research-Kolkata (IISER) Kolkata

Curated by ChEMBL


Assay Description
Competitive binding affinity to recombinant human galectin-9 N-terminal after 5 mins in presence of fluorescent probe 2-(fluorescein-5-yl-carbonylami...

J Med Chem 59: 8141-7 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00957
BindingDB Entry DOI: 10.7270/Q2X63RF4
More data for this
Ligand-Target Pair
Galectin-1


(Homo sapiens (Human))		BDBM50533579
PNG
(CHEMBL4519227)
Show SMILES [H][C@]1(O[C@H](CO)[C@H](O)[C@H](OCc2cc3ccc(OC)cc3oc2=O)[C@H]1O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cc3ccc(OC)cc3oc2=O)[C@H]1O |r|
Show InChI InChI=1S/C34H38O16S/c1-43-19-5-3-15-7-17(31(41)47-21(15)9-19)13-45-29-25(37)23(11-35)49-33(27(29)39)51-34-28(40)30(26(38)24(12-36)50-34)46-14-18-8-16-4-6-20(44-2)10-22(16)48-32(18)42/h3-10,23-30,33-40H,11-14H2,1-2H3/t23-,24-,25+,26+,27-,28-,29+,30+,33+,34+/m1/s1
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n/an/an/a 9.90E+3n/an/an/an/an/a



Institute of Science Education and Research-Kolkata (IISER) Kolkata

Curated by ChEMBL


Assay Description
Competitive binding affinity to recombinant human galectin-1 after 5 mins in presence of fluorescent probe 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbon...

J Med Chem 59: 8141-7 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00957
BindingDB Entry DOI: 10.7270/Q2X63RF4
More data for this
Ligand-Target Pair
Galectin-7


(Mus musculus)		BDBM50533581
PNG
(CHEMBL4588244)
Show SMILES [H][C@]1(O[C@H](CO)[C@H](O)[C@H](OCc2cc3cc(Cl)ccc3oc2=O)[C@H]1O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cc3cc(Cl)ccc3oc2=O)[C@H]1O |r|
Show InChI InChI=1S/C32H32Cl2O14S/c33-17-1-3-19-13(7-17)5-15(29(41)45-19)11-43-27-23(37)21(9-35)47-31(25(27)39)49-32-26(40)28(24(38)22(10-36)48-32)44-12-16-6-14-8-18(34)2-4-20(14)46-30(16)42/h1-8,21-28,31-32,35-40H,9-12H2/t21-,22-,23+,24+,25-,26-,27+,28+,31+,32+/m1/s1
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n/an/an/a 6.00E+4n/an/an/an/an/a



Institute of Science Education and Research-Kolkata (IISER) Kolkata

Curated by ChEMBL


Assay Description
Competitive binding affinity to recombinant mouse galectin-7 after 5 mins in presence of fluorescent probe beta-D-galactopyranosyl(1-4)-2- acetamido-...

J Med Chem 59: 8141-7 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00957
BindingDB Entry DOI: 10.7270/Q2X63RF4
More data for this
Ligand-Target Pair
Galectin-9


(Homo sapiens (Human))		BDBM50273581
PNG
(CHEMBL444662 | N-[(2S,3R,4S,5R,6R)-2-{[(2S,3R,4S,5...)
Show SMILES OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=O)c3ccc4ccccc4c3)[C@H]2O)[C@H](O)[C@@H](NC(=O)c2ccc3ccccc3c2)[C@H]1O |r|
Show InChI InChI=1S/C34H36N2O10S/c37-15-23-27(39)25(35-31(43)21-11-9-17-5-1-3-7-19(17)13-21)29(41)33(45-23)47-34-30(42)26(28(40)24(16-38)46-34)36-32(44)22-12-10-18-6-2-4-8-20(18)14-22/h1-14,23-30,33-34,37-42H,15-16H2,(H,35,43)(H,36,44)/t23-,24-,25+,26+,27+,28+,29-,30-,33+,34+/m1/s1
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n/an/an/a 730n/an/an/an/an/a



Institute of Science Education and Research-Kolkata (IISER) Kolkata

Curated by ChEMBL


Assay Description
Competitive binding affinity to recombinant human galectin-9 N-terminal after 5 mins in presence of fluorescent probe 2-(fluorescein-5-yl-carbonylami...

J Med Chem 59: 8141-7 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00957
BindingDB Entry DOI: 10.7270/Q2X63RF4
More data for this
Ligand-Target Pair
Galectin-3


(Homo sapiens (Human))		BDBM50533580
PNG
(CHEMBL4446622)
Show SMILES [H][C@]1(O[C@H](CO)[C@H](O)[C@H](OCc2cc3ccccc3oc2=O)[C@H]1O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cc3ccccc3oc2=O)[C@H]1O |r|
Show InChI InChI=1S/C32H34O14S/c33-11-21-23(35)27(41-13-17-9-15-5-1-3-7-19(15)43-29(17)39)25(37)31(45-21)47-32-26(38)28(24(36)22(12-34)46-32)42-14-18-10-16-6-2-4-8-20(16)44-30(18)40/h1-10,21-28,31-38H,11-14H2/t21-,22-,23+,24+,25-,26-,27+,28+,31+,32+/m1/s1
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n/an/an/a 6.10E+3n/an/an/an/an/a



Institute of Science Education and Research-Kolkata (IISER) Kolkata

Curated by ChEMBL


Assay Description
Competitive binding affinity to recombinant human galectin-3 R144S mutant after 5 mins in presence of fluorescent probe 2-(fluorescein-5/6-yl-carbony...

J Med Chem 59: 8141-7 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00957
BindingDB Entry DOI: 10.7270/Q2X63RF4
More data for this
Ligand-Target Pair
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