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Compile Data Set for Download or QSAR

Found 38 hits with Last Name = 'abdjul' and Initial = 'db'   
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
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50346601
PNG
(NSC-114945 | OLEANOLIC_ACID | Oleanolic acid | Ole...)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
Show InChI InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1
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n/an/a 700n/an/an/an/an/an/a



Tohoku Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) pre-incubated for 10 mins before addition of p-nitrophenyl phosphate substrate and measured 30 mins post substra...


Bioorg Med Chem Lett 25: 3900-2 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.039
BindingDB Entry DOI: 10.7270/Q2KW5HV5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50346601
PNG
(NSC-114945 | OLEANOLIC_ACID | Oleanolic acid | Ole...)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
Show InChI InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1
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n/an/a 730n/an/an/an/an/an/a



Tohoku Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PTP1B using pNPP as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by microplate ...


Bioorg Med Chem Lett 26: 315-7 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.022
BindingDB Entry DOI: 10.7270/Q2SF2Z0K
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50346601
PNG
(NSC-114945 | OLEANOLIC_ACID | Oleanolic acid | Ole...)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
Show InChI InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Tohoku Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B using pNPP as substrate assessed as rate of hydrolysis incubated for 10 mins prior to substrate addition measur...


J Nat Prod 78: 1428-33 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00375
BindingDB Entry DOI: 10.7270/Q2VH5QM6
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50346601
PNG
(NSC-114945 | OLEANOLIC_ACID | Oleanolic acid | Ole...)
Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
Show InChI InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1
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n/an/a 1.03E+3n/an/an/an/an/an/a



Tohoku Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)


Bioorg Med Chem Lett 25: 904-7 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.058
BindingDB Entry DOI: 10.7270/Q29W0H5T
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50135267
PNG
(CHEMBL3746974)
Show SMILES CC(C)=CCC[C@](C)(NC(=O)N[C@@](C)(CCC=C(C)C)[C@@H]1CCC(C)=CC1)[C@@H]1CCC(C)=CC1
Show InChI InChI=1S/C31H52N2O/c1-23(2)11-9-21-30(7,27-17-13-25(5)14-18-27)32-29(34)33-31(8,22-10-12-24(3)4)28-19-15-26(6)16-20-28/h11-13,15,27-28H,9-10,14,16-22H2,1-8H3,(H2,32,33,34)/t27-,28-,30-,31-/m0/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



Tohoku Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PTP1B using pNPP as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by microplate ...


Bioorg Med Chem Lett 26: 315-7 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.022
BindingDB Entry DOI: 10.7270/Q2SF2Z0K
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50196073
PNG
(CHEMBL3919081)
Show SMILES C[C@H]1CC[C@@]2(C)[C@@H](CCCC2=C)[C@]1(C)Cc1cc(O)ccc1OC(C)=O
Show InChI InChI=1S/C23H32O3/c1-15-7-6-8-21-22(15,4)12-11-16(2)23(21,5)14-18-13-19(25)9-10-20(18)26-17(3)24/h9-10,13,16,21,25H,1,6-8,11-12,14H2,2-5H3/t16-,21+,22+,23+/m0/s1
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n/an/a 6.50E+3n/an/an/an/an/an/a



Tohoku Medical and Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by ...


J Nat Prod 79: 1842-7 (2016)


Article DOI: 10.1021/acs.jnatprod.6b00367
BindingDB Entry DOI: 10.7270/Q20V8FRH
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50061005
PNG
(CHEMBL3393517)
Show SMILES CC[C@]12CCCC(C)(C)[C@@H]1CC[C@@]1(C)[C@@H]3CCC4=C(C(=O)O[C@@H]4C)[C@@]3(C)[C@H](O)C[C@H]21
Show InChI InChI=1S/C27H42O3/c1-7-27-13-8-12-24(3,4)18(27)11-14-25(5)19-10-9-17-16(2)30-23(29)22(17)26(19,6)21(28)15-20(25)27/h16,18-21,28H,7-15H2,1-6H3/t16-,18+,19+,20+,21-,25+,26-,27+/m1/s1
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n/an/a 7.45E+3n/an/an/an/an/an/a



Tohoku Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)


Bioorg Med Chem Lett 25: 904-7 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.058
BindingDB Entry DOI: 10.7270/Q29W0H5T
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50061004
PNG
(CHEMBL3393519)
Show SMILES CC[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@@H]3CCC4=C(C(=O)O[C@@H]4C)[C@@]3(C)[C@H](O)C[C@H]21
Show InChI InChI=1S/C27H42O3/c1-7-24(3)12-8-13-25(4)18(24)11-14-26(5)19-10-9-17-16(2)30-23(29)22(17)27(19,6)21(28)15-20(25)26/h16,18-21,28H,7-15H2,1-6H3/t16-,18+,19+,20-,21-,24+,25+,26+,27-/m1/s1
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n/an/a 7.47E+3n/an/an/an/an/an/a



Tohoku Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)


Bioorg Med Chem Lett 25: 904-7 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.058
BindingDB Entry DOI: 10.7270/Q29W0H5T
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50115386
PNG
(CHEMBL3608572)
Show SMILES CO[C@H]1OC[C@]23CCC[C@]1(C)[C@@H]2CC[C@]1(C)[C@@H]3CC[C@]2(C)Oc3ccccc3C[C@@H]12
Show InChI InChI=1S/C27H38O3/c1-24-14-10-21-25(2)12-7-13-27(21,17-29-23(25)28-4)20(24)11-15-26(3)22(24)16-18-8-5-6-9-19(18)30-26/h5-6,8-9,20-23H,7,10-17H2,1-4H3/t20-,21-,22-,23-,24+,25+,26-,27-/m0/s1
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n/an/a 8.50E+3n/an/an/an/an/an/a



Tohoku Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) pre-incubated for 10 mins before addition of p-nitrophenyl phosphate substrate and measured 30 mins post substra...


Bioorg Med Chem Lett 25: 3900-2 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.039
BindingDB Entry DOI: 10.7270/Q2KW5HV5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50196066
PNG
(20-O-Acetylneoavarol | CHEMBL516014)
Show SMILES C[C@H]1CC[C@@]2(C)[C@@H](CCCC2=C)[C@]1(C)Cc1cc(OC(C)=O)ccc1O
Show InChI InChI=1S/C23H32O3/c1-15-7-6-8-21-22(15,4)12-11-16(2)23(21,5)14-18-13-19(26-17(3)24)9-10-20(18)25/h9-10,13,16,21,25H,1,6-8,11-12,14H2,2-5H3/t16-,21+,22+,23+/m0/s1
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n/an/a 8.60E+3n/an/an/an/an/an/a



Tohoku Medical and Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by ...


J Nat Prod 79: 1842-7 (2016)


Article DOI: 10.1021/acs.jnatprod.6b00367
BindingDB Entry DOI: 10.7270/Q20V8FRH
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50115392
PNG
(CHEMBL3608571)
Show SMILES CCO[C@H]1OC[C@]23CCC[C@]1(C)[C@@H]2CC[C@@]1(C)[C@H](Cc2cc(O)ccc2O)[C@@](C)(O)CC[C@H]31
Show InChI InChI=1S/C28H42O5/c1-5-32-24-26(3)11-6-12-28(17-33-24)21-10-14-27(4,31)23(25(21,2)13-9-22(26)28)16-18-15-19(29)7-8-20(18)30/h7-8,15,21-24,29-31H,5-6,9-14,16-17H2,1-4H3/t21-,22-,23-,24-,25+,26+,27-,28-/m0/s1
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n/an/a 8.70E+3n/an/an/an/an/an/a



Tohoku Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) pre-incubated for 10 mins before addition of p-nitrophenyl phosphate substrate and measured 30 mins post substra...


Bioorg Med Chem Lett 25: 3900-2 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.039
BindingDB Entry DOI: 10.7270/Q2KW5HV5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50196071
PNG
(CHEMBL3971802)
Show SMILES CCC(=O)Oc1ccc(OC(=O)CC)c(C[C@]2(C)[C@@H](C)CC[C@@]3(C)[C@H]2CCC=C3C)c1
Show InChI InChI=1S/C27H38O4/c1-7-24(28)30-21-12-13-22(31-25(29)8-2)20(16-21)17-27(6)19(4)14-15-26(5)18(3)10-9-11-23(26)27/h10,12-13,16,19,23H,7-9,11,14-15,17H2,1-6H3/t19-,23+,26+,27+/m0/s1
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n/an/a 8.80E+3n/an/an/an/an/an/a



Tohoku Medical and Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by ...


J Nat Prod 79: 1842-7 (2016)


Article DOI: 10.1021/acs.jnatprod.6b00367
BindingDB Entry DOI: 10.7270/Q20V8FRH
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50115388
PNG
(Strongylophorin-3 | strongylophorine-3)
Show SMILES C[C@]12CC[C@@H]3[C@@]4(C)CCC[C@@](C)([C@@H]4CC[C@@]3(C)[C@@H]1Cc1cc(O)ccc1O2)C(O)=O
Show InChI InChI=1S/C26H36O4/c1-23-10-5-11-25(3,22(28)29)20(23)8-12-24(2)19(23)9-13-26(4)21(24)15-16-14-17(27)6-7-18(16)30-26/h6-7,14,19-21,27H,5,8-13,15H2,1-4H3,(H,28,29)/t19-,20-,21+,23-,24-,25+,26+/m1/s1
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n/an/a 9.00E+3n/an/an/an/an/an/a



Tohoku Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) pre-incubated for 10 mins before addition of p-nitrophenyl phosphate substrate and measured 30 mins post substra...


Bioorg Med Chem Lett 25: 3900-2 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.039
BindingDB Entry DOI: 10.7270/Q2KW5HV5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50196070
PNG
(CHEMBL3962935)
Show SMILES CCC(=O)Oc1ccc(OC(=O)CC)c(C[C@]2(C)[C@@H](C)CC[C@@]3(C)[C@H]2CCCC3=C)c1
Show InChI InChI=1S/C27H38O4/c1-7-24(28)30-21-12-13-22(31-25(29)8-2)20(16-21)17-27(6)19(4)14-15-26(5)18(3)10-9-11-23(26)27/h12-13,16,19,23H,3,7-11,14-15,17H2,1-2,4-6H3/t19-,23+,26+,27+/m0/s1
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n/an/a 9.40E+3n/an/an/an/an/an/a



Tohoku Medical and Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by ...


J Nat Prod 79: 1842-7 (2016)


Article DOI: 10.1021/acs.jnatprod.6b00367
BindingDB Entry DOI: 10.7270/Q20V8FRH
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50196064
PNG
(CHEMBL521017)
Show SMILES C[C@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)Cc1cc(O)ccc1OC(C)=O
Show InChI InChI=1S/C23H32O3/c1-15-7-6-8-21-22(15,4)12-11-16(2)23(21,5)14-18-13-19(25)9-10-20(18)26-17(3)24/h7,9-10,13,16,21,25H,6,8,11-12,14H2,1-5H3/t16-,21+,22+,23+/m0/s1
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n/an/a 9.50E+3n/an/an/an/an/an/a



Tohoku Medical and Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by ...


J Nat Prod 79: 1842-7 (2016)


Article DOI: 10.1021/acs.jnatprod.6b00367
BindingDB Entry DOI: 10.7270/Q20V8FRH
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50196067
PNG
(CHEMBL3893783)
Show SMILES C[C@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)Cc1cc(OC(C)=O)ccc1O
Show InChI InChI=1S/C23H32O3/c1-15-7-6-8-21-22(15,4)12-11-16(2)23(21,5)14-18-13-19(26-17(3)24)9-10-20(18)25/h7,9-10,13,16,21,25H,6,8,11-12,14H2,1-5H3/t16-,21+,22+,23+/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Tohoku Medical and Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by ...


J Nat Prod 79: 1842-7 (2016)


Article DOI: 10.1021/acs.jnatprod.6b00367
BindingDB Entry DOI: 10.7270/Q20V8FRH
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50196068
PNG
(CHEMBL3892140)
Show SMILES CC1=CCC[C@@H]2[C@]1(C)CC[C@@]1(C)Oc3ccc(O)cc3C[C@@]21C
Show InChI InChI=1S/C21H28O2/c1-14-6-5-7-18-19(14,2)10-11-21(4)20(18,3)13-15-12-16(22)8-9-17(15)23-21/h6,8-9,12,18,22H,5,7,10-11,13H2,1-4H3/t18-,19-,20+,21-/m1/s1
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n/an/a 1.10E+4n/an/an/an/an/an/a



Tohoku Medical and Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by ...


J Nat Prod 79: 1842-7 (2016)


Article DOI: 10.1021/acs.jnatprod.6b00367
BindingDB Entry DOI: 10.7270/Q20V8FRH
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50115390
PNG
(CHEMBL3608573)
Show SMILES C[C@]12CC[C@H]3[C@@](C)(CC[C@H]4[C@@]5(C)CCC[C@]34CO[C@@H]5O)[C@@H]1Cc1cc(O)ccc1O2
Show InChI InChI=1S/C26H36O4/c1-23-11-7-20-24(2)9-4-10-26(20,15-29-22(24)28)19(23)8-12-25(3)21(23)14-16-13-17(27)5-6-18(16)30-25/h5-6,13,19-22,27-28H,4,7-12,14-15H2,1-3H3/t19-,20-,21-,22-,23+,24+,25-,26-/m0/s1
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n/an/a 1.19E+4n/an/an/an/an/an/a



Tohoku Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) pre-incubated for 10 mins before addition of p-nitrophenyl phosphate substrate and measured 30 mins post substra...


Bioorg Med Chem Lett 25: 3900-2 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.039
BindingDB Entry DOI: 10.7270/Q2KW5HV5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50242257
PNG
(2-((1R,2S,4aS)-1,2,4a,5-Tetramethyl-1,2,3,4,4a,7,8...)
Show SMILES C[C@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)Cc1cc(O)ccc1O
Show InChI InChI=1S/C21H30O2/c1-14-6-5-7-19-20(14,3)11-10-15(2)21(19,4)13-16-12-17(22)8-9-18(16)23/h6,8-9,12,15,19,22-23H,5,7,10-11,13H2,1-4H3/t15-,19+,20+,21+/m0/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



Tohoku Medical and Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by ...


J Nat Prod 79: 1842-7 (2016)


Article DOI: 10.1021/acs.jnatprod.6b00367
BindingDB Entry DOI: 10.7270/Q20V8FRH
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50196065
PNG
(CHEMBL3973897)
Show SMILES C[C@H]1CC[C@@]2(C)[C@@H](CCCC2=C)[C@]1(C)Cc1cc(OC(C)=O)ccc1OC(C)=O
Show InChI InChI=1S/C25H34O4/c1-16-8-7-9-23-24(16,5)13-12-17(2)25(23,6)15-20-14-21(28-18(3)26)10-11-22(20)29-19(4)27/h10-11,14,17,23H,1,7-9,12-13,15H2,2-6H3/t17-,23+,24+,25+/m0/s1
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n/an/a 1.40E+4n/an/an/an/an/an/a



Tohoku Medical and Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by ...


J Nat Prod 79: 1842-7 (2016)


Article DOI: 10.1021/acs.jnatprod.6b00367
BindingDB Entry DOI: 10.7270/Q20V8FRH
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50115391
PNG
(CHEMBL3608574)
Show SMILES C[C@]1(CO)CCC[C@@]2(CO)[C@H]1CC[C@]1(C)[C@@H]2CC[C@]2(C)Oc3ccc(O)cc3C[C@@H]12
Show InChI InChI=1S/C26H38O4/c1-23(15-27)9-4-10-26(16-28)20(23)7-11-24(2)21(26)8-12-25(3)22(24)14-17-13-18(29)5-6-19(17)30-25/h5-6,13,20-22,27-29H,4,7-12,14-16H2,1-3H3/t20-,21-,22-,23+,24+,25-,26+/m0/s1
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n/an/a 1.48E+4n/an/an/an/an/an/a



Tohoku Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) pre-incubated for 10 mins before addition of p-nitrophenyl phosphate substrate and measured 30 mins post substra...


Bioorg Med Chem Lett 25: 3900-2 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.039
BindingDB Entry DOI: 10.7270/Q2KW5HV5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50135235
PNG
(CHEMBL457458)
Show SMILES CC(C)[C@@H]1CC[C@](C)(N=C=S)[C@@H]2CCC(C)=C[C@H]12
Show InChI InChI=1S/C16H25NS/c1-11(2)13-7-8-16(4,17-10-18)15-6-5-12(3)9-14(13)15/h9,11,13-15H,5-8H2,1-4H3/t13-,14+,15+,16-/m0/s1
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n/an/a 1.70E+4n/an/an/an/an/an/a



Tohoku Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PTP1B using pNPP as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by microplate ...


Bioorg Med Chem Lett 26: 315-7 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.022
BindingDB Entry DOI: 10.7270/Q2SF2Z0K
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50196072
PNG
(3''-Amino-Avarone | CHEMBL464646)
Show SMILES C[C@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CC1=CC(=O)C=C(N)C1=O
Show InChI InChI=1S/C21H29NO2/c1-13-6-5-7-18-20(13,3)9-8-14(2)21(18,4)12-15-10-16(23)11-17(22)19(15)24/h6,10-11,14,18H,5,7-9,12,22H2,1-4H3/t14-,18+,20+,21+/m0/s1
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n/an/a 1.80E+4n/an/an/an/an/an/a



Tohoku Medical and Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by ...


J Nat Prod 79: 1842-7 (2016)


Article DOI: 10.1021/acs.jnatprod.6b00367
BindingDB Entry DOI: 10.7270/Q20V8FRH
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50115389
PNG
(strongylophorine-8)
Show SMILES C[C@]1(O)CC[C@H]2[C@@](C)(CC[C@H]3[C@]4(C)CCC[C@]23COC4=O)[C@@H]1Cc1cc(O)ccc1O
Show InChI InChI=1S/C26H36O5/c1-23-11-7-20-24(2)9-4-10-26(20,15-31-22(24)29)19(23)8-12-25(3,30)21(23)14-16-13-17(27)5-6-18(16)28/h5-6,13,19-21,27-28,30H,4,7-12,14-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,26-/m0/s1
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n/an/a 2.12E+4n/an/an/an/an/an/a



Tohoku Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) pre-incubated for 10 mins before addition of p-nitrophenyl phosphate substrate and measured 30 mins post substra...


Bioorg Med Chem Lett 25: 3900-2 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.039
BindingDB Entry DOI: 10.7270/Q2KW5HV5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50092801
PNG
(CHEMBL3586409)
Show SMILES C[C@@H]1CC[C@]2(C)[C@H](CC(=O)C=C2C)[C@@]1(C)CC\C(C)=C\C[n+]1cn(C)c2ncnc(N)c12
Show InChI InChI=1S/C42H49N5O7/c1-29(2)22-36(42(53)54)46-40(51)35(23-30-12-6-3-7-13-30)45-39(50)26-43-38(49)25-44-41(52)37(24-31-18-20-34(48)21-19-31)47(27-32-14-8-4-9-15-32)28-33-16-10-5-11-17-33/h3-21,29,35-37,48H,22-28H2,1-2H3,(H,43,49)(H,44,52)(H,45,50)(H,46,51)(H,53,54)/t35-,36-,37?/m0/s1
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Tohoku Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B using pNPP as substrate assessed as rate of hydrolysis incubated for 10 mins prior to substrate addition measur...


J Nat Prod 78: 1428-33 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00375
BindingDB Entry DOI: 10.7270/Q2VH5QM6
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50092800
PNG
(CHEMBL3586408)
Show SMILES C[C@H]1CCC=C(C)[C@]1(C)CCC(C)(O)CCC\C(C)=C\C[n+]1cn(C)c2ncnc(N)c12
Show InChI InChI=1S/C42H50N6O7/c1-28(2)21-36(42(54)55)47-40(52)35(22-29-13-17-33(43)18-14-29)46-39(51)25-44-38(50)24-45-41(53)37(23-30-15-19-34(49)20-16-30)48(26-31-9-5-3-6-10-31)27-32-11-7-4-8-12-32/h3-20,28,35-37,49H,21-27,43H2,1-2H3,(H,44,50)(H,45,53)(H,46,51)(H,47,52)(H,54,55)/t35-,36-,37?/m0/s1
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Tohoku Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B using pNPP as substrate assessed as rate of hydrolysis incubated for 10 mins prior to substrate addition measur...


J Nat Prod 78: 1428-33 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00375
BindingDB Entry DOI: 10.7270/Q2VH5QM6
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50092798
PNG
(CHEMBL3586407)
Show SMILES C[C@H]1CC(=O)C=C(C)[C@]1(C)CC\C(C)=C\CC\C(C)=C\C[n+]1cn(C)c2ncnc(N)c12
Show InChI InChI=1S/C43H48N6O7S/c1-29(2)21-37(43(55)56)48-41(53)36(22-30-13-17-34(18-14-30)46-28-57)47-40(52)25-44-39(51)24-45-42(54)38(23-31-15-19-35(50)20-16-31)49(26-32-9-5-3-6-10-32)27-33-11-7-4-8-12-33/h3-20,29,36-38,50H,21-27H2,1-2H3,(H,44,51)(H,45,54)(H,47,52)(H,48,53)(H,55,56)/t36-,37-,38?/m0/s1
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Tohoku Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B using pNPP as substrate assessed as rate of hydrolysis incubated for 10 mins prior to substrate addition measur...


J Nat Prod 78: 1428-33 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00375
BindingDB Entry DOI: 10.7270/Q2VH5QM6
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50092796
PNG
(CHEMBL3586406)
Show SMILES C[C@H]1CC[C@]2(C)[C@@H](CC(=O)C=C2C)[C@]1(C)CC\C(C)=C\C[n+]1cn(C)c2ncnc(N)c12
Show InChI InChI=1S/C26H38N5O/c1-17(9-12-31-16-30(6)24-22(31)23(27)28-15-29-24)7-10-25(4)18(2)8-11-26(5)19(3)13-20(32)14-21(25)26/h9,13,15-16,18,21H,7-8,10-12,14H2,1-6H3,(H2,27,28,29)/q+1/b17-9+/t18-,21-,25+,26-/m0/s1
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Tohoku Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B using pNPP as substrate assessed as rate of hydrolysis incubated for 10 mins prior to substrate addition measur...


J Nat Prod 78: 1428-33 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00375
BindingDB Entry DOI: 10.7270/Q2VH5QM6
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50092802
PNG
(AGELASINE A)
Show SMILES [Cl-].C[C@H]1CC[C@]2(C)[C@@H](CCC=C2C)[C@]1(C)CC\C(C)=C\Cn1c[n+](C)c2ncnc(N)c12
Show InChI InChI=1S/C36H50N6O7/c1-7-17-42(18-8-2)31(21-26-11-15-28(43)16-12-26)35(47)39-23(5)32(44)38-24(6)33(45)40-29(20-25-9-13-27(37)14-10-25)34(46)41-30(36(48)49)19-22(3)4/h7-16,22-24,29-31,43H,1-2,17-21,37H2,3-6H3,(H,38,44)(H,39,47)(H,40,45)(H,41,46)(H,48,49)/t23?,24?,29-,30-,31?/m0/s1
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n/an/a>2.40E+4n/an/an/an/an/an/a



Tohoku Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B using pNPP as substrate assessed as rate of hydrolysis incubated for 10 mins prior to substrate addition measur...


J Nat Prod 78: 1428-33 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00375
BindingDB Entry DOI: 10.7270/Q2VH5QM6
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50092803
PNG
(AGELASINE B)
Show SMILES C[C@@H]1CC[C@]2(C)[C@H](CCC=C2C)[C@@]1(C)CC\C(C)=C\Cn1c[n+](C)c2ncnc(N)c12
Show InChI InChI=1S/C26H40N5.ClH/c1-18(12-15-31-17-30(6)24-22(31)23(27)28-16-29-24)10-13-25(4)20(3)11-14-26(5)19(2)8-7-9-21(25)26;/h8,12,16-17,20-21H,7,9-11,13-15H2,1-6H3,(H2,27,28,29);1H/q+1;/p-1/b18-12+;/t20-,21-,25+,26+;/m1./s1
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n/an/a>2.40E+4n/an/an/an/an/an/a



Tohoku Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B using pNPP as substrate assessed as rate of hydrolysis incubated for 10 mins prior to substrate addition measur...


J Nat Prod 78: 1428-33 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00375
BindingDB Entry DOI: 10.7270/Q2VH5QM6
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50092804
PNG
(AGELASINE D | Agelasine D)
Show SMILES C\C(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)=C/Cn1c[n+](C)c2ncnc(N)c12
Show InChI InChI=1S/C26H40N5.ClH/c1-18(12-15-31-17-30(6)24-22(31)23(27)28-16-29-24)8-10-20-19(2)9-11-21-25(3,4)13-7-14-26(20,21)5;/h12,16-17,20-21H,2,7-11,13-15H2,1,3-6H3,(H2,27,28,29);1H/q+1;/p-1/b18-12+;/t20-,21-,26+;/m1./s1
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Tohoku Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B using pNPP as substrate assessed as rate of hydrolysis incubated for 10 mins prior to substrate addition measur...


J Nat Prod 78: 1428-33 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00375
BindingDB Entry DOI: 10.7270/Q2VH5QM6
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50092805
PNG
(CHEMBL3586410)
Show SMILES C\C(CC\C=C(/C)CC[C@H]1C(=C)CCCC1(C)C)=C/C[n+]1cn(C)c2ncnc(N)c12
Show InChI InChI=1S/C26H40N5/c1-19(12-13-22-21(3)11-8-15-26(22,4)5)9-7-10-20(2)14-16-31-18-30(6)25-23(31)24(27)28-17-29-25/h9,14,17-18,22H,3,7-8,10-13,15-16H2,1-2,4-6H3,(H2,27,28,29)/q+1/b19-9+,20-14+/t22-/m0/s1
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Tohoku Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B using pNPP as substrate assessed as rate of hydrolysis incubated for 10 mins prior to substrate addition measur...


J Nat Prod 78: 1428-33 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00375
BindingDB Entry DOI: 10.7270/Q2VH5QM6
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50092806
PNG
(AGELINE A)
Show SMILES C[C@H]1CCC=C(C)[C@]1(C)CC\C(C)=C\CC\C(C)=C\Cn1c[n+](C)c2ncnc(N)c12
Show InChI InChI=1S/C26H40N5.ClH/c1-19(13-15-26(5)21(3)11-8-12-22(26)4)9-7-10-20(2)14-16-31-18-30(6)25-23(31)24(27)28-17-29-25;/h9,11,14,17-18,22H,7-8,10,12-13,15-16H2,1-6H3,(H2,27,28,29);1H/q+1;/p-1/b19-9+,20-14+;/t22-,26-;/m0./s1
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n/an/a>2.40E+4n/an/an/an/an/an/a



Tohoku Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B using pNPP as substrate assessed as rate of hydrolysis incubated for 10 mins prior to substrate addition measur...


J Nat Prod 78: 1428-33 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00375
BindingDB Entry DOI: 10.7270/Q2VH5QM6
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50092807
PNG
(CHEMBL3586411)
Show SMILES C[C@H]1CC[C@]2(C)[C@@H](CCC=C2COC(=O)c2cc(Br)c[nH]2)[C@]1(C)CC\C(C)=C\C[n+]1cn(C)c2ncnc(N)c12
Show InChI InChI=1S/C31H41BrN6O2/c1-20(11-14-38-19-37(5)28-26(38)27(33)35-18-36-28)9-12-30(3)21(2)10-13-31(4)22(7-6-8-25(30)31)17-40-29(39)24-15-23(32)16-34-24/h7,11,15-16,18-19,21,25H,6,8-10,12-14,17H2,1-5H3,(H2-,33,34,35,36,39)/p+1/b20-11+/t21-,25-,30+,31-/m0/s1
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n/an/a>2.40E+4n/an/an/an/an/an/a



Tohoku Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B using pNPP as substrate assessed as rate of hydrolysis incubated for 10 mins prior to substrate addition measur...


J Nat Prod 78: 1428-33 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00375
BindingDB Entry DOI: 10.7270/Q2VH5QM6
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50092808
PNG
(AGELINE B)
Show SMILES C[C@H]1CC[C@]2(C)[C@@H](CCC=C2COC(=O)c2ccc[nH]2)[C@]1(C)CC\C(C)=C\Cn1c[n+](C)c2ncnc(N)c12
Show InChI InChI=1S/C31H42N6O2.ClH/c1-21(13-17-37-20-36(5)28-26(37)27(32)34-19-35-28)11-14-30(3)22(2)12-15-31(4)23(8-6-10-25(30)31)18-39-29(38)24-9-7-16-33-24;/h7-9,13,16,19-20,22,25H,6,10-12,14-15,17-18H2,1-5H3,(H2-,32,33,34,35,38);1H/b21-13+;/t22-,25-,30+,31-;/m0./s1
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n/an/a>2.40E+4n/an/an/an/an/an/a



Tohoku Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B using pNPP as substrate assessed as rate of hydrolysis incubated for 10 mins prior to substrate addition measur...


J Nat Prod 78: 1428-33 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00375
BindingDB Entry DOI: 10.7270/Q2VH5QM6
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50115387
PNG
(strongylophorine-2)
Show SMILES C[C@]12CC[C@H]3[C@@](C)(CC[C@H]4[C@@]5(C)CCC[C@]34COC5=O)[C@@H]1Cc1cc(O)ccc1O2
Show InChI InChI=1S/C26H34O4/c1-23-11-7-20-24(2)9-4-10-26(20,15-29-22(24)28)19(23)8-12-25(3)21(23)14-16-13-17(27)5-6-18(16)30-25/h5-6,13,19-21,27H,4,7-12,14-15H2,1-3H3/t19-,20-,21-,23+,24+,25-,26-/m0/s1
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n/an/a>2.44E+4n/an/an/an/an/an/a



Tohoku Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) pre-incubated for 10 mins before addition of p-nitrophenyl phosphate substrate and measured 30 mins post substra...


Bioorg Med Chem Lett 25: 3900-2 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.039
BindingDB Entry DOI: 10.7270/Q2KW5HV5
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50196069
PNG
(CHEMBL3965313)
Show SMILES C[C@H]1CC[C@@]2(C)[C@@H](CCCC2=C)[C@]1(C)Cc1cc(O)ccc1O
Show InChI InChI=1S/C21H30O2/c1-14-6-5-7-19-20(14,3)11-10-15(2)21(19,4)13-16-12-17(22)8-9-18(16)23/h8-9,12,15,19,22-23H,1,5-7,10-11,13H2,2-4H3/t15-,19+,20+,21+/m0/s1
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n/an/a>3.20E+4n/an/an/an/an/an/a



Tohoku Medical and Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by ...


J Nat Prod 79: 1842-7 (2016)


Article DOI: 10.1021/acs.jnatprod.6b00367
BindingDB Entry DOI: 10.7270/Q20V8FRH
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50135236
PNG
(CHEMBL3747131)
Show SMILES CC(C)=CCC[C@](C)(N)[C@@H]1CCC(C)=CC1
Show InChI InChI=1S/C15H27N/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14H,5,8-11,16H2,1-4H3/t14-,15-/m0/s1
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n/an/a>4.50E+4n/an/an/an/an/an/a



Tohoku Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PTP1B using pNPP as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by microplate ...


Bioorg Med Chem Lett 26: 315-7 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.022
BindingDB Entry DOI: 10.7270/Q2SF2Z0K
More data for this
Ligand-Target Pair