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Compile Data Set for Download or QSAR

Found 393 hits with Last Name = 'maccari' and Initial = 'r'   
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
Sodium/glucose cotransporter 2


(Homo sapiens (Human))
BDBM20878
PNG
((2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{2-[(4-methox...)
Show SMILES COc1ccc(Cc2ccccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
Show InChI InChI=1S/C20H24O7/c1-25-14-8-6-12(7-9-14)10-13-4-2-3-5-15(13)26-20-19(24)18(23)17(22)16(11-21)27-20/h2-9,16-24H,10-11H2,1H3/t16-,17-,18+,19-,20-/m1/s1
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2.40n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00867
BindingDB Entry DOI: 10.7270/Q2FB570W
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))
BDBM50506669
PNG
(CHEMBL4459307)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2cccc(OCCc3ccccc3)c2)C1=O
Show InChI InChI=1S/C20H17NO4S2/c22-18(23)13-21-19(24)17(27-20(21)26)12-15-7-4-8-16(11-15)25-10-9-14-5-2-1-3-6-14/h1-8,11-12H,9-10,13H2,(H,22,23)/b17-12-
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6.20n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of human recombinant aldose reductase expressed in Escherichia coli BL21(DE3)pLysS assessed as dissociation constant of enzy...


Bioorg Med Chem Lett 28: 3712-3720 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.024
BindingDB Entry DOI: 10.7270/Q2QJ7MKC
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))
BDBM50506667
PNG
(CHEMBL4448571)
Show SMILES OC(=O)CN1C(=O)S\C(=C/c2cccc(OCCc3ccccc3)c2)C1=O
Show InChI InChI=1S/C20H17NO5S/c22-18(23)13-21-19(24)17(27-20(21)25)12-15-7-4-8-16(11-15)26-10-9-14-5-2-1-3-6-14/h1-8,11-12H,9-10,13H2,(H,22,23)/b17-12-
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16n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of human recombinant aldose reductase expressed in Escherichia coli BL21(DE3)pLysS assessed as dissociation constant of enzy...


Bioorg Med Chem Lett 28: 3712-3720 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.024
BindingDB Entry DOI: 10.7270/Q2QJ7MKC
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 1


(Homo sapiens (Human))
BDBM50595439
PNG
(CHEMBL5178665)
Show SMILES CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(OCCCNCCC(N)=O)cc1C |r|
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PubMed
97n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00867
BindingDB Entry DOI: 10.7270/Q2FB570W
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Homo sapiens (Human))
BDBM50351429
PNG
(CHEMBL450044)
Show SMILES CCOC(=O)OCC1OC(Oc2ccccc2Cc2ccc(OC)cc2)C(O)C(O)C1O
Show InChI InChI=1S/C23H28O9/c1-3-29-23(27)30-13-18-19(24)20(25)21(26)22(32-18)31-17-7-5-4-6-15(17)12-14-8-10-16(28-2)11-9-14/h4-11,18-22,24-26H,3,12-13H2,1-2H3
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151n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00867
BindingDB Entry DOI: 10.7270/Q2FB570W
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))
BDBM50506669
PNG
(CHEMBL4459307)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2cccc(OCCc3ccccc3)c2)C1=O
Show InChI InChI=1S/C20H17NO4S2/c22-18(23)13-21-19(24)17(27-20(21)26)12-15-7-4-8-16(11-15)25-10-9-14-5-2-1-3-6-14/h1-8,11-12H,9-10,13H2,(H,22,23)/b17-12-
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>300n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of human recombinant aldose reductase expressed in Escherichia coli BL21(DE3)pLysS assessed as dissociation constant of enzy...


Bioorg Med Chem Lett 28: 3712-3720 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.024
BindingDB Entry DOI: 10.7270/Q2QJ7MKC
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))
BDBM50506667
PNG
(CHEMBL4448571)
Show SMILES OC(=O)CN1C(=O)S\C(=C/c2cccc(OCCc3ccccc3)c2)C1=O
Show InChI InChI=1S/C20H17NO5S/c22-18(23)13-21-19(24)17(27-20(21)25)12-15-7-4-8-16(11-15)26-10-9-14-5-2-1-3-6-14/h1-8,11-12H,9-10,13H2,(H,22,23)/b17-12-
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>500n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of human recombinant aldose reductase expressed in Escherichia coli BL21(DE3)pLysS assessed as dissociation constant of enzy...


Bioorg Med Chem Lett 28: 3712-3720 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.024
BindingDB Entry DOI: 10.7270/Q2QJ7MKC
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50444695
PNG
(CHEMBL3098852)
Show SMILES OC(=O)c1ccc(CN2\C(S\C(=C/c3ccc(OCCc4ccccc4)cc3)C2=O)=N\c2ccccc2)cc1
Show InChI InChI=1S/C32H26N2O4S/c35-30-29(21-24-13-17-28(18-14-24)38-20-19-23-7-3-1-4-8-23)39-32(33-27-9-5-2-6-10-27)34(30)22-25-11-15-26(16-12-25)31(36)37/h1-18,21H,19-20,22H2,(H,36,37)/b29-21-,33-32-
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500n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Mixed type inhibition of human recombinant PTP1B expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Double reciprocal plo...


Eur J Med Chem 71: 112-27 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.001
BindingDB Entry DOI: 10.7270/Q2VH5Q95
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 1


(Homo sapiens (Human))
BDBM20878
PNG
((2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{2-[(4-methox...)
Show SMILES COc1ccc(Cc2ccccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
Show InChI InChI=1S/C20H24O7/c1-25-14-8-6-12(7-9-14)10-13-4-2-3-5-15(13)26-20-19(24)18(23)17(22)16(11-21)27-20/h2-9,16-24H,10-11H2,1H3/t16-,17-,18+,19-,20-/m1/s1
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708n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00867
BindingDB Entry DOI: 10.7270/Q2FB570W
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50232100
PNG
(CHEMBL4061225)
Show SMILES OC(=O)c1ccc(CN2C(=O)\C(S\C2=N/c2ccc(F)cc2)=C\c2ccc(OCCc3ccccc3)cc2)cc1
Show InChI InChI=1S/C32H25FN2O4S/c33-26-12-14-27(15-13-26)34-32-35(21-24-6-10-25(11-7-24)31(37)38)30(36)29(40-32)20-23-8-16-28(17-9-23)39-19-18-22-4-2-1-3-5-22/h1-17,20H,18-19,21H2,(H,37,38)/b29-20-,34-32-
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1.00E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Mixed non-competitive inhibition of full length recombinant human PTP1B assessed as enzyme-substrate-inhibitor complex using pNPP as substrate by dou...


Eur J Med Chem 127: 840-858 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.063
BindingDB Entry DOI: 10.7270/Q21J9D18
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50379825
PNG
(CHEMBL2011701)
Show SMILES OC(=O)c1ccc(CN2C(=O)\C(S\C2=N/c2ccc(cc2)C(F)(F)F)=C\c2ccc(OCc3ccccc3)cc2)cc1
Show InChI InChI=1S/C32H23F3N2O4S/c33-32(34,35)25-12-14-26(15-13-25)36-31-37(19-22-6-10-24(11-7-22)30(39)40)29(38)28(42-31)18-21-8-16-27(17-9-21)41-20-23-4-2-1-3-5-23/h1-18H,19-20H2,(H,39,40)/b28-18-,36-31-
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1.20E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Competitive inhibition of GST-tagged human recombinant PTP1B expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Line-Weav...


Eur J Med Chem 50: 332-43 (2012)


Article DOI: 10.1016/j.ejmech.2012.02.012
BindingDB Entry DOI: 10.7270/Q2DN461B
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50444693
PNG
(CHEMBL3098944)
Show SMILES COc1cc(\C=C2/SC(=O)N(Cc3ccc(cc3)C(O)=O)C2=O)ccc1OCCc1ccccc1
Show InChI InChI=1S/C27H23NO6S/c1-33-23-15-20(9-12-22(23)34-14-13-18-5-3-2-4-6-18)16-24-25(29)28(27(32)35-24)17-19-7-10-21(11-8-19)26(30)31/h2-12,15-16H,13-14,17H2,1H3,(H,30,31)/b24-16-
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1.40E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of human recombinant PTP1B expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Double reciprocal...


Eur J Med Chem 71: 112-27 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.001
BindingDB Entry DOI: 10.7270/Q2VH5Q95
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50232102
PNG
(CHEMBL4080177)
Show SMILES OC(=O)c1ccc(CN2C(=O)\C(S\C2=N/c2ccc(F)cc2)=C\c2ccc(OCc3ccccc3)cc2)cc1
Show InChI InChI=1S/C31H23FN2O4S/c32-25-12-14-26(15-13-25)33-31-34(19-22-6-10-24(11-7-22)30(36)37)29(35)28(39-31)18-21-8-16-27(17-9-21)38-20-23-4-2-1-3-5-23/h1-18H,19-20H2,(H,36,37)/b28-18-,33-31-
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1.40E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Competitive inhibition of full length recombinant human PTP1B assessed as enzyme-inhibitor complex using pNPP as substrate by double reciprocal plot ...


Eur J Med Chem 127: 840-858 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.063
BindingDB Entry DOI: 10.7270/Q21J9D18
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50232101
PNG
(CHEMBL4098207)
Show SMILES OC(=O)c1ccc(CN2C(=O)\C(S\C2=N/c2ccc(F)cc2)=C\c2cccc(OCc3ccccc3)c2)cc1
Show InChI InChI=1S/C31H23FN2O4S/c32-25-13-15-26(16-14-25)33-31-34(19-21-9-11-24(12-10-21)30(36)37)29(35)28(39-31)18-23-7-4-8-27(17-23)38-20-22-5-2-1-3-6-22/h1-18H,19-20H2,(H,36,37)/b28-18-,33-31-
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1.50E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Mixed non-competitive inhibition of full length recombinant human PTP1B assessed as enzyme-substrate-inhibitor complex using pNPP as substrate by dou...


Eur J Med Chem 127: 840-858 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.063
BindingDB Entry DOI: 10.7270/Q21J9D18
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50444694
PNG
(CHEMBL3098854)
Show SMILES COc1cc(\C=C2/S\C(=N/c3ccccc3)N(Cc3ccc(cc3)C(O)=O)C2=O)ccc1OCCc1ccccc1
Show InChI InChI=1S/C33H28N2O5S/c1-39-29-20-25(14-17-28(29)40-19-18-23-8-4-2-5-9-23)21-30-31(36)35(22-24-12-15-26(16-13-24)32(37)38)33(41-30)34-27-10-6-3-7-11-27/h2-17,20-21H,18-19,22H2,1H3,(H,37,38)/b30-21-,34-33-
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1.50E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Mixed type inhibition of human recombinant PTP1B expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Double reciprocal plo...


Eur J Med Chem 71: 112-27 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.001
BindingDB Entry DOI: 10.7270/Q2VH5Q95
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50444692
PNG
(CHEMBL3098853)
Show SMILES COc1ccc(\C=C2/S\C(=N/c3ccccc3)N(Cc3ccc(cc3)C(O)=O)C2=O)cc1OCCc1ccccc1
Show InChI InChI=1S/C33H28N2O5S/c1-39-28-17-14-25(20-29(28)40-19-18-23-8-4-2-5-9-23)21-30-31(36)35(22-24-12-15-26(16-13-24)32(37)38)33(41-30)34-27-10-6-3-7-11-27/h2-17,20-21H,18-19,22H2,1H3,(H,37,38)/b30-21-,34-33-
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1.50E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant PTP1B expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Double reciprocal pl...


Eur J Med Chem 71: 112-27 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.001
BindingDB Entry DOI: 10.7270/Q2VH5Q95
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50232103
PNG
(CHEMBL4089378)
Show SMILES OC(=O)c1ccc(CN2C(=O)\C(S\C2=N/c2ccc(F)cc2)=C\c2cccc(OCCc3ccccc3)c2)cc1
Show InChI InChI=1S/C32H25FN2O4S/c33-26-13-15-27(16-14-26)34-32-35(21-23-9-11-25(12-10-23)31(37)38)30(36)29(40-32)20-24-7-4-8-28(19-24)39-18-17-22-5-2-1-3-6-22/h1-16,19-20H,17-18,21H2,(H,37,38)/b29-20-,34-32-
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2.30E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Mixed non-competitive inhibition of full length recombinant human PTP1B assessed as enzyme-substrate-inhibitor complex using pNPP as substrate by dou...


Eur J Med Chem 127: 840-858 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.063
BindingDB Entry DOI: 10.7270/Q21J9D18
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50444696
PNG
(CHEMBL3098942)
Show SMILES OC(=O)c1ccc(CN2C(=O)S\C(=C/c3ccc(OCCc4ccccc4)cc3)C2=O)cc1
Show InChI InChI=1S/C26H21NO5S/c28-24-23(33-26(31)27(24)17-20-6-10-21(11-7-20)25(29)30)16-19-8-12-22(13-9-19)32-15-14-18-4-2-1-3-5-18/h1-13,16H,14-15,17H2,(H,29,30)/b23-16-
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2.30E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Mixed type inhibition of human recombinant PTP1B expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Double reciprocal plo...


Eur J Med Chem 71: 112-27 (2014)


Article DOI: 10.1016/j.ejmech.2013.11.001
BindingDB Entry DOI: 10.7270/Q2VH5Q95
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50232093
PNG
(CHEMBL4072175)
Show SMILES OC(=O)c1ccc(CN2C(=O)\C(S\C2=N/c2ccc(F)cc2)=C\c2cccc(Oc3ccccc3)c2)cc1
Show InChI InChI=1S/C30H21FN2O4S/c31-23-13-15-24(16-14-23)32-30-33(19-20-9-11-22(12-10-20)29(35)36)28(34)27(38-30)18-21-5-4-8-26(17-21)37-25-6-2-1-3-7-25/h1-18H,19H2,(H,35,36)/b27-18-,32-30-
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4.40E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Competitive inhibition of full length recombinant human PTP1B assessed as enzyme-inhibitor complex using pNPP as substrate by double reciprocal plot ...


Eur J Med Chem 127: 840-858 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.063
BindingDB Entry DOI: 10.7270/Q21J9D18
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 1


(Homo sapiens (Human))
BDBM50351429
PNG
(CHEMBL450044)
Show SMILES CCOC(=O)OCC1OC(Oc2ccccc2Cc2ccc(OC)cc2)C(O)C(O)C1O
Show InChI InChI=1S/C23H28O9/c1-3-29-23(27)30-13-18-19(24)20(25)21(26)22(32-18)31-17-7-5-4-6-15(17)12-14-8-10-16(28-2)11-9-14/h4-11,18-22,24-26H,3,12-13H2,1-2H3
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00867
BindingDB Entry DOI: 10.7270/Q2FB570W
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50506663
PNG
(CHEMBL4483785)
Show SMILES COc1cc(\C=C2/S\C(=N/c3ccccc3)N(CC(O)=O)C2=O)ccc1OCc1ccccc1
Show InChI InChI=1S/C26H22N2O5S/c1-32-22-14-19(12-13-21(22)33-17-18-8-4-2-5-9-18)15-23-25(31)28(16-24(29)30)26(34-23)27-20-10-6-3-7-11-20/h2-15H,16-17H2,1H3,(H,29,30)/b23-15-,27-26-
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7.60E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Mixed non-competitive inhibition of human full-length GST-fused PTP1B expressed in bacterial expression system assessed as assessed as dissociation c...


Bioorg Med Chem Lett 28: 3712-3720 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.024
BindingDB Entry DOI: 10.7270/Q2QJ7MKC
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50232094
PNG
(CHEMBL4062661)
Show SMILES OC(=O)c1ccc(CN2C(=O)\C(S\C2=N/c2ccc(F)cc2)=C\c2ccc(Oc3ccccc3)cc2)cc1
Show InChI InChI=1S/C30H21FN2O4S/c31-23-12-14-24(15-13-23)32-30-33(19-21-6-10-22(11-7-21)29(35)36)28(34)27(38-30)18-20-8-16-26(17-9-20)37-25-4-2-1-3-5-25/h1-18H,19H2,(H,35,36)/b27-18-,32-30-
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9.90E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Competitive inhibition of full length recombinant human PTP1B assessed as enzyme-inhibitor complex using pNPP as substrate by double reciprocal plot ...


Eur J Med Chem 127: 840-858 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.063
BindingDB Entry DOI: 10.7270/Q21J9D18
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50506669
PNG
(CHEMBL4459307)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2cccc(OCCc3ccccc3)c2)C1=O
Show InChI InChI=1S/C20H17NO4S2/c22-18(23)13-21-19(24)17(27-20(21)26)12-15-7-4-8-16(11-15)25-10-9-14-5-2-1-3-6-14/h1-8,11-12H,9-10,13H2,(H,22,23)/b17-12-
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1.20E+4n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human full-length GST-fused PTP1B expressed in bacterial expression system assessed as dissociation constant of enzyme-...


Bioorg Med Chem Lett 28: 3712-3720 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.024
BindingDB Entry DOI: 10.7270/Q2QJ7MKC
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50506669
PNG
(CHEMBL4459307)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2cccc(OCCc3ccccc3)c2)C1=O
Show InChI InChI=1S/C20H17NO4S2/c22-18(23)13-21-19(24)17(27-20(21)26)12-15-7-4-8-16(11-15)25-10-9-14-5-2-1-3-6-14/h1-8,11-12H,9-10,13H2,(H,22,23)/b17-12-
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1.20E+4n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human full-length GST-fused PTP1B expressed in bacterial expression system assessed as dissociation constant of enzyme-...


Bioorg Med Chem Lett 28: 3712-3720 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.024
BindingDB Entry DOI: 10.7270/Q2QJ7MKC
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50506667
PNG
(CHEMBL4448571)
Show SMILES OC(=O)CN1C(=O)S\C(=C/c2cccc(OCCc3ccccc3)c2)C1=O
Show InChI InChI=1S/C20H17NO5S/c22-18(23)13-21-19(24)17(27-20(21)25)12-15-7-4-8-16(11-15)26-10-9-14-5-2-1-3-6-14/h1-8,11-12H,9-10,13H2,(H,22,23)/b17-12-
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1.31E+4n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human full-length GST-fused PTP1B expressed in bacterial expression system assessed as dissociation constant of enzyme-...


Bioorg Med Chem Lett 28: 3712-3720 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.024
BindingDB Entry DOI: 10.7270/Q2QJ7MKC
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50506667
PNG
(CHEMBL4448571)
Show SMILES OC(=O)CN1C(=O)S\C(=C/c2cccc(OCCc3ccccc3)c2)C1=O
Show InChI InChI=1S/C20H17NO5S/c22-18(23)13-21-19(24)17(27-20(21)25)12-15-7-4-8-16(11-15)26-10-9-14-5-2-1-3-6-14/h1-8,11-12H,9-10,13H2,(H,22,23)/b17-12-
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1.31E+4n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human full-length GST-fused PTP1B expressed in bacterial expression system assessed as dissociation constant of enzyme-...


Bioorg Med Chem Lett 28: 3712-3720 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.024
BindingDB Entry DOI: 10.7270/Q2QJ7MKC
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Homo sapiens (Human))
BDBM50595439
PNG
(CHEMBL5178665)
Show SMILES CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(OCCCNCCC(N)=O)cc1C |r|
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1.36E+4n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00867
BindingDB Entry DOI: 10.7270/Q2FB570W
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50506663
PNG
(CHEMBL4483785)
Show SMILES COc1cc(\C=C2/S\C(=N/c3ccccc3)N(CC(O)=O)C2=O)ccc1OCc1ccccc1
Show InChI InChI=1S/C26H22N2O5S/c1-32-22-14-19(12-13-21(22)33-17-18-8-4-2-5-9-18)15-23-25(31)28(16-24(29)30)26(34-23)27-20-10-6-3-7-11-20/h2-15H,16-17H2,1H3,(H,29,30)/b23-15-,27-26-
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4.06E+4n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Mixed non-competitive inhibition of human full-length GST-fused PTP1B expressed in bacterial expression system assessed as assessed as dissociation c...


Bioorg Med Chem Lett 28: 3712-3720 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.024
BindingDB Entry DOI: 10.7270/Q2QJ7MKC
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Homo sapiens (Human))
BDBM50595437
PNG
(CHEMBL5202047)
Show SMILES CCOc1ccc(Cc2cc(ccc2Cl)[C@H]2O[C@@H](SC)[C@H](O)[C@@H](O)[C@@H]2O)cc1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00867
BindingDB Entry DOI: 10.7270/Q2FB570W
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Homo sapiens (Human))
BDBM50438460
PNG
(CHEMBL2414617)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1ccc(Cl)c(Cc2ccc(s2)-c2ccc(F)nc2)c1 |r|
Show InChI InChI=1S/C22H21ClFNO5S/c23-15-4-1-11(22-21(29)20(28)19(27)16(10-26)30-22)7-13(15)8-14-3-5-17(31-14)12-2-6-18(24)25-9-12/h1-7,9,16,19-22,26-29H,8,10H2/t16-,19-,20+,21-,22+/m1/s1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00867
BindingDB Entry DOI: 10.7270/Q2FB570W
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Homo sapiens (Human))
BDBM50595438
PNG
(CHEMBL5182632)
Show SMILES COc1ccc(Cc2cc(ccc2Cl)[C@H]2O[C@@H](SC)[C@H](O)[C@@H](O)[C@@H]2O)cc1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00867
BindingDB Entry DOI: 10.7270/Q2FB570W
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Homo sapiens (Human))
BDBM50595436
PNG
(CHEMBL5177502)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1ccc(Cl)c(Cc2ccc(OC3CCOC3)cc2)c1 |r|
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n/an/a 3.10n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00867
BindingDB Entry DOI: 10.7270/Q2FB570W
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 1


(Homo sapiens (Human))
BDBM50595438
PNG
(CHEMBL5182632)
Show SMILES COc1ccc(Cc2cc(ccc2Cl)[C@H]2O[C@@H](SC)[C@H](O)[C@@H](O)[C@@H]2O)cc1 |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00867
BindingDB Entry DOI: 10.7270/Q2FB570W
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2


(Homo sapiens (Human))
BDBM50559517
PNG
(Remogliflozin | Remogliflozin a)
Show SMILES CC(C)Oc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn(C(C)C)c2C)cc1 |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00867
BindingDB Entry DOI: 10.7270/Q2FB570W
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))
BDBM50334180
PNG
(2-(4-oxo-5-(3-phenoxybenzylidene)-2-thioxothiazoli...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2cccc(Oc3ccccc3)c2)C1=O
Show InChI InChI=1S/C18H13NO4S2/c20-16(21)11-19-17(22)15(25-18(19)24)10-12-5-4-8-14(9-12)23-13-6-2-1-3-7-13/h1-10H,11H2,(H,20,21)/b15-10-
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n/an/a 25n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in NADPH oxidation using L-idos...


Bioorg Med Chem Lett 28: 3712-3720 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.024
BindingDB Entry DOI: 10.7270/Q2QJ7MKC
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))
BDBM16313
PNG
(2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamothioy...)
Show SMILES OC(=O)COc1cc(F)ccc1C(=S)NCc1ccc(Br)cc1F
Show InChI InChI=1S/C16H12BrF2NO3S/c17-10-2-1-9(13(19)5-10)7-20-16(24)12-4-3-11(18)6-14(12)23-8-15(21)22/h1-6H,7-8H2,(H,20,24)(H,21,22)
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n/an/a 30n/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of AR (unknown origin)


J Med Chem 58: 2047-67 (2015)


Article DOI: 10.1021/jm500907a
BindingDB Entry DOI: 10.7270/Q2D79D4X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium/glucose cotransporter 1


(Homo sapiens (Human))
BDBM50595437
PNG
(CHEMBL5202047)
Show SMILES CCOc1ccc(Cc2cc(ccc2Cl)[C@H]2O[C@@H](SC)[C@H](O)[C@@H](O)[C@@H]2O)cc1 |r|
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n/an/a 36n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00867
BindingDB Entry DOI: 10.7270/Q2FB570W
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))
BDBM50506665
PNG
(CHEMBL4554837)
Show SMILES COc1cc(\C=C2/SC(=S)N(CC(O)=O)C2=O)ccc1OCc1ccccc1
Show InChI InChI=1S/C20H17NO5S2/c1-25-16-9-14(7-8-15(16)26-12-13-5-3-2-4-6-13)10-17-19(24)21(11-18(22)23)20(27)28-17/h2-10H,11-12H2,1H3,(H,22,23)/b17-10-
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n/an/a 40n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in NADPH oxidation using L-idos...


Bioorg Med Chem Lett 28: 3712-3720 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.024
BindingDB Entry DOI: 10.7270/Q2QJ7MKC
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))
BDBM50149769
PNG
((Z)-2-(5-(4-(benzyloxy)benzylidene)-4-oxo-2-thioxo...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(OCc3ccccc3)cc2)C1=O
Show InChI InChI=1S/C19H15NO4S2/c21-17(22)11-20-18(23)16(26-19(20)25)10-13-6-8-15(9-7-13)24-12-14-4-2-1-3-5-14/h1-10H,11-12H2,(H,21,22)/b16-10-
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n/an/a 52n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in NADPH oxidation using L-idos...


Bioorg Med Chem Lett 28: 3712-3720 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.024
BindingDB Entry DOI: 10.7270/Q2QJ7MKC
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))
BDBM50149743
PNG
((Z)-2-(5-(3-(benzyloxy)benzylidene)-4-oxo-2-thioxo...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2cccc(OCc3ccccc3)c2)C1=O
Show InChI InChI=1S/C19H15NO4S2/c21-17(22)11-20-18(23)16(26-19(20)25)10-14-7-4-8-15(9-14)24-12-13-5-2-1-3-6-13/h1-10H,11-12H2,(H,21,22)/b16-10-
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University of Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in NADPH oxidation using L-idos...


Bioorg Med Chem Lett 28: 3712-3720 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.024
BindingDB Entry DOI: 10.7270/Q2QJ7MKC
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))
BDBM50506669
PNG
(CHEMBL4459307)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2cccc(OCCc3ccccc3)c2)C1=O
Show InChI InChI=1S/C20H17NO4S2/c22-18(23)13-21-19(24)17(27-20(21)26)12-15-7-4-8-16(11-15)25-10-9-14-5-2-1-3-6-14/h1-8,11-12H,9-10,13H2,(H,22,23)/b17-12-
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n/an/a 56n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in NADPH oxidation using L-idos...


Bioorg Med Chem Lett 28: 3712-3720 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.024
BindingDB Entry DOI: 10.7270/Q2QJ7MKC
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))
BDBM50334181
PNG
(2-(4-oxo-5-(4-phenoxybenzylidene)-2-thioxothiazoli...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(Oc3ccccc3)cc2)C1=O
Show InChI InChI=1S/C18H13NO4S2/c20-16(21)11-19-17(22)15(25-18(19)24)10-12-6-8-14(9-7-12)23-13-4-2-1-3-5-13/h1-10H,11H2,(H,20,21)/b15-10-
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University of Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in NADPH oxidation using L-idos...


Bioorg Med Chem Lett 28: 3712-3720 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.024
BindingDB Entry DOI: 10.7270/Q2QJ7MKC
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))
BDBM50016233
PNG
(CHEMBL3262475)
Show SMILES NC(=O)COc1cccc(\C=C2/SC(=S)N(CC(O)=O)C2=O)c1
Show InChI InChI=1S/C14H12N2O5S2/c15-11(17)7-21-9-3-1-2-8(4-9)5-10-13(20)16(6-12(18)19)14(22)23-10/h1-5H,6-7H2,(H2,15,17)(H,18,19)/b10-5-
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n/an/a 64n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in NADPH oxidation using L-idos...


Bioorg Med Chem Lett 28: 3712-3720 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.024
BindingDB Entry DOI: 10.7270/Q2QJ7MKC
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q]


(Bos taurus (Cattle))
BDBM50334175
PNG
(2-(2,4-dioxo-5-(4-phenoxybenzylidene)thiazolidin-3...)
Show SMILES OC(=O)CN1C(=O)S\C(=C/c2ccc(Oc3ccccc3)cc2)C1=O
Show InChI InChI=1S/C18H13NO5S/c20-16(21)11-19-17(22)15(25-18(19)23)10-12-6-8-14(9-7-12)24-13-4-2-1-3-5-13/h1-10H,11H2,(H,20,21)/b15-10-
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n/an/a 70n/an/an/an/an/an/a



Universit£ di Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine lens ALR2


Eur J Med Chem 46: 2797-806 (2011)


Article DOI: 10.1016/j.ejmech.2011.03.068
BindingDB Entry DOI: 10.7270/Q2CF9QFF
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))
BDBM50334182
PNG
(2-(5-(3-methoxybenzylidene)-4-oxo-2-thioxothiazoli...)
Show SMILES COc1cccc(\C=C2/SC(=S)N(CC(O)=O)C2=O)c1
Show InChI InChI=1S/C13H11NO4S2/c1-18-9-4-2-3-8(5-9)6-10-12(17)14(7-11(15)16)13(19)20-10/h2-6H,7H2,1H3,(H,15,16)/b10-6-
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n/an/a 78n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in NADPH oxidation using L-idos...


Bioorg Med Chem Lett 28: 3712-3720 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.024
BindingDB Entry DOI: 10.7270/Q2QJ7MKC
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))
BDBM50049730
PNG
(2-(5-(2-methyl-3-phenylallylidene)-4-oxo-2-thioxot...)
Show SMILES C\C(\C=C1/SC(=S)N(CC(O)=O)C1=O)=C/c1ccccc1
Show InChI InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8-
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n/an/a 102n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in NADPH oxidation using L-idos...


Bioorg Med Chem Lett 28: 3712-3720 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.024
BindingDB Entry DOI: 10.7270/Q2QJ7MKC
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))
BDBM50506664
PNG
(CHEMBL4436037)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(OCCc3ccccc3)cc2)C1=O
Show InChI InChI=1S/C20H17NO4S2/c22-18(23)13-21-19(24)17(27-20(21)26)12-15-6-8-16(9-7-15)25-11-10-14-4-2-1-3-5-14/h1-9,12H,10-11,13H2,(H,22,23)/b17-12-
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University of Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in NADPH oxidation using L-idos...


Bioorg Med Chem Lett 28: 3712-3720 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.024
BindingDB Entry DOI: 10.7270/Q2QJ7MKC
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q]


(Bos taurus (Cattle))
BDBM50334181
PNG
(2-(4-oxo-5-(4-phenoxybenzylidene)-2-thioxothiazoli...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(Oc3ccccc3)cc2)C1=O
Show InChI InChI=1S/C18H13NO4S2/c20-16(21)11-19-17(22)15(25-18(19)24)10-12-6-8-14(9-7-12)23-13-4-2-1-3-5-13/h1-10H,11H2,(H,20,21)/b15-10-
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n/an/a 110n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase assessed as inhibition of NDAPH oxidation by non-linear regression analysis


Bioorg Med Chem Lett 21: 200-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.041
BindingDB Entry DOI: 10.7270/Q2ZP46C4
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q]


(Bos taurus (Cattle))
BDBM50016230
PNG
(CHEMBL3262478)
Show SMILES COc1cc(\C=C2/SC(=S)N(CC(O)=O)C2=O)ccc1OCC(N)=O
Show InChI InChI=1S/C15H14N2O6S2/c1-22-10-4-8(2-3-9(10)23-7-12(16)18)5-11-14(21)17(6-13(19)20)15(24)25-11/h2-5H,6-7H2,1H3,(H2,16,18)(H,19,20)/b11-5-
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n/an/a 110n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine aldose reductase assessed as oxidation of NADPH


Eur J Med Chem 81: 1-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.003
BindingDB Entry DOI: 10.7270/Q2833TJC
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))
BDBM50506668
PNG
(CHEMBL1384494)
Show SMILES OC(=O)CN1C(=S)S\C(=C/C=C/c2ccccc2)C1=O
Show InChI InChI=1S/C14H11NO3S2/c16-12(17)9-15-13(18)11(20-14(15)19)8-4-7-10-5-2-1-3-6-10/h1-8H,9H2,(H,16,17)/b7-4+,11-8-
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n/an/a 125n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in NADPH oxidation using L-idos...


Bioorg Med Chem Lett 28: 3712-3720 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.024
BindingDB Entry DOI: 10.7270/Q2QJ7MKC
More data for this
Ligand-Target Pair
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