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Compile Data Set for Download or QSAR

Found 3114 hits of ic50 data for polymerid = 2622   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50061067
PNG
(15-(3-Guanidino-propyl)-8-isobutyl-18-((1E,3E)-6-m...)
Show SMILES CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O
Show InChI InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition against purified catalytic subunit of protein phosphatase-1 from rabbit skeletal muscle


Bioorg Med Chem Lett 3: 1029-1034 (1993)


Article DOI: 10.1016/S0960-894X(00)80281-4
BindingDB Entry DOI: 10.7270/Q2125T5P
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50110681
PNG
(CHEMBL430266 | Calyculin-A)
Show SMILES COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(\C=C\C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)\C=C(/C)\C(\C)=C\C=C\C(\C)=C/C#N)OC)[C@H](OP(O)(O)=O)C3(C)C)co1)N(C)C
Show InChI InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45+,46-,50+/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition against purified catalytic subunit of protein phosphatase-1 from rabbit skeletal muscle


Bioorg Med Chem Lett 3: 1029-1034 (1993)


Article DOI: 10.1016/S0960-894X(00)80281-4
BindingDB Entry DOI: 10.7270/Q2125T5P
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50061066
PNG
((5R,6S,9S,12S,13S,16R)-2-Eth-(Z)-ylidene-9-(3-guan...)
Show SMILES CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)[C@@H](NC(=O)\C(=C\C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O
Show InChI InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1
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n/an/a 0.420n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Observed inhibition activity against protein phosphatase 1 (PP1)


J Med Chem 40: 3199-206 (1997)


Article DOI: 10.1021/jm960873x
BindingDB Entry DOI: 10.7270/Q25Q4WS0
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50403049
PNG
(CHEMBL2216806)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(cc2)-c2ccc(OCc3ccccc3)cc2)C1=O
Show InChI InChI=1S/C25H19NO4S2/c27-23(28)15-26-24(29)22(32-25(26)31)14-17-6-8-19(9-7-17)20-10-12-21(13-11-20)30-16-18-4-2-1-3-5-18/h1-14H,15-16H2,(H,27,28)/b22-14-
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n/an/a 0.480n/an/an/an/an/an/a



Dr. Hari Singh Gour University

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged PTP1B using pNPP as substrate by spectrophotometric analysis


Bioorg Med Chem 20: 3378-95 (2012)


Article DOI: 10.1016/j.bmc.2012.03.069
BindingDB Entry DOI: 10.7270/Q2222VX4
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50110681
PNG
(CHEMBL430266 | Calyculin-A)
Show SMILES COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(\C=C\C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)\C=C(/C)\C(\C)=C\C=C\C(\C)=C/C#N)OC)[C@H](OP(O)(O)=O)C3(C)C)co1)N(C)C
Show InChI InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45+,46-,50+/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibitory concentration against Protein phosphatase 1 was determined; 0.5-1.0


Bioorg Med Chem Lett 12: 391-3 (2002)


Article DOI: 10.1016/s0960-894x(01)00777-6
BindingDB Entry DOI: 10.7270/Q2XS5VX8
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50366883
PNG
(TAUTOMYCIN)
Show SMILES CO[C@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C
Show InChI InChI=1S/C41H66O13/c1-21(2)36(51-34(47)20-31(45)35-27(8)39(48)52-40(35)49)38(50-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41(54-37)17-15-23(4)33(53-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,11-20H2,1-10H3/t22-,23+,24+,25-,26-,29-,31+,32+,33-,36+,37-,38+,41+/m0/s1
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n/an/a 0.670n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Observed inhibition activity of the compounds against protein phosphatases 1 (PP1)


J Med Chem 40: 3199-206 (1997)


Article DOI: 10.1021/jm960873x
BindingDB Entry DOI: 10.7270/Q25Q4WS0
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50069688
PNG
(CHEMBL3402548)
Show SMILES COc1ccc(C(=O)\C=C\c2ccc(O)cc2)c(O)c1CC(=O)C(C)=C
Show InChI InChI=1S/C21H20O5/c1-13(2)19(24)12-17-20(26-3)11-9-16(21(17)25)18(23)10-6-14-4-7-15(22)8-5-14/h4-11,22,25H,1,12H2,2-3H3/b10-6+
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n/an/a 0.820n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) using pNPP substrate measured after 3 mins by colorimetric assay


Bioorg Med Chem Lett 25: 2028-32 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.003
BindingDB Entry DOI: 10.7270/Q2XP76M3
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50057710
PNG
(CHEMBL3322839)
Show SMILES [O-][N+](=O)c1ccc(Oc2ccc(cc2)-c2nnc(NC(=O)c3cccc(c3)[N+]([O-])=O)s2)cc1
Show InChI InChI=1S/C21H13N5O6S/c27-19(14-2-1-3-16(12-14)26(30)31)22-21-24-23-20(33-21)13-4-8-17(9-5-13)32-18-10-6-15(7-11-18)25(28)29/h1-12H,(H,22,24,27)
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n/an/a 0.850n/an/an/an/an/an/a



Liaoning Normal University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)


Bioorg Med Chem Lett 24: 4125-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.055
BindingDB Entry DOI: 10.7270/Q2MP54XR
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 0.850n/an/an/an/an/an/a



Liaoning Normal University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)


Bioorg Med Chem Lett 24: 4125-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.055
BindingDB Entry DOI: 10.7270/Q2MP54XR
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50212842
PNG
(MOTUPORIN | Motuporin)
Show SMILES CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](NC(=O)\C(=C\C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O)C(C)C
Show InChI InChI=1S/C40H57N5O10/c1-10-30-37(49)44-34(40(53)54)26(7)36(48)43-33(22(2)3)38(50)41-28(25(6)35(47)42-29(39(51)52)18-19-32(46)45(30)8)17-16-23(4)20-24(5)31(55-9)21-27-14-12-11-13-15-27/h10-17,20,22,24-26,28-29,31,33-34H,18-19,21H2,1-9H3,(H,41,50)(H,42,47)(H,43,48)(H,44,49)(H,51,52)(H,53,54)/b17-16+,23-20+,30-10-/t24-,25-,26-,28-,29+,31-,33-,34+/m0/s1
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n/an/a<1n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition against purified catalytic subunit of protein phosphatase-1 from rabbit skeletal muscle


Bioorg Med Chem Lett 3: 1029-1034 (1993)


Article DOI: 10.1016/S0960-894X(00)80281-4
BindingDB Entry DOI: 10.7270/Q2125T5P
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50061067
PNG
(15-(3-Guanidino-propyl)-8-isobutyl-18-((1E,3E)-6-m...)
Show SMILES CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O
Show InChI InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Observed inhibition activity of the compounds against protein phosphatases 1 (PP1)


J Med Chem 40: 3199-206 (1997)


Article DOI: 10.1021/jm960873x
BindingDB Entry DOI: 10.7270/Q25Q4WS0
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50110676
PNG
(CHEMBL280487 | okadaic acid)
Show SMILES C[C@@H](C[C@H](O)[C@H]1O[C@@H]2CC[C@@]3(CC[C@@H](O3)\C=C\[C@@H](C)[C@@H]3CC(C)=C[C@@]4(O[C@H](C[C@@](C)(O)C(O)=O)CC[C@H]4O)O3)O[C@H]2[C@H](O)C1=C)[C@H]1O[C@@]2(CCCCO2)CC[C@H]1C
Show InChI InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Observed inhibition activity against protein phosphatase 1 (PP1)


J Med Chem 40: 3199-206 (1997)


Article DOI: 10.1021/jm960873x
BindingDB Entry DOI: 10.7270/Q25Q4WS0
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50110681
PNG
(CHEMBL430266 | Calyculin-A)
Show SMILES COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(\C=C\C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)\C=C(/C)\C(\C)=C\C=C\C(\C)=C/C#N)OC)[C@H](OP(O)(O)=O)C3(C)C)co1)N(C)C
Show InChI InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45+,46-,50+/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Observed inhibition activity of the compounds against protein phosphatases 1 (PP1)


J Med Chem 40: 3199-206 (1997)


Article DOI: 10.1021/jm960873x
BindingDB Entry DOI: 10.7270/Q25Q4WS0
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 1.20n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) using pNPP substrate measured after 3 mins by colorimetric assay


Bioorg Med Chem Lett 25: 2028-32 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.003
BindingDB Entry DOI: 10.7270/Q2XP76M3
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50057670
PNG
(CHEMBL3322855)
Show SMILES [O-][N+](=O)c1cccc(c1)C(=O)Nc1nnc(s1)-c1ccc(Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)cc1
Show InChI InChI=1S/C21H12N6O8S/c28-19(13-2-1-3-14(10-13)25(29)30)22-21-24-23-20(36-21)12-4-7-16(8-5-12)35-18-9-6-15(26(31)32)11-17(18)27(33)34/h1-11H,(H,22,24,28)
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n/an/a 1.40n/an/an/an/an/an/a



Liaoning Normal University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)


Bioorg Med Chem Lett 24: 4125-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.055
BindingDB Entry DOI: 10.7270/Q2MP54XR
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50069683
PNG
(CHEMBL1718454)
Show SMILES COc1ccc(C(=O)\C=C\c2ccc(O)cc2)c(O)c1CC(OO)C(C)=C
Show InChI InChI=1S/C21H22O6/c1-13(2)20(27-25)12-17-19(26-3)11-9-16(21(17)24)18(23)10-6-14-4-7-15(22)8-5-14/h4-11,20,22,24-25H,1,12H2,2-3H3/b10-6+
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n/an/a 1.40n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) using pNPP substrate measured after 3 mins by colorimetric assay


Bioorg Med Chem Lett 25: 2028-32 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.003
BindingDB Entry DOI: 10.7270/Q2XP76M3
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50061069
PNG
(CHEMBL384277 | Calyculin C)
Show SMILES COC[C@@H]([C@H](O)[C@H](O)C(=O)N[C@H](C)C[C@H](C)c1nc(\C=C\CC2O[C@]3(CC(O)C2C)OC([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)\C=C(/C)\C(\C)=C\C=C\C(\C)=C/C#N)OC)[C@H](OP(O)(O)=O)C3(C)C)co1)N(C)C
Show InChI InChI=1S/C51H83N4O15P/c1-29(21-22-52)17-15-18-30(2)31(3)23-32(4)43(58)36(8)39(56)25-42(66-14)46-47(70-71(62,63)64)50(9,10)51(69-46)26-40(57)35(7)41(68-51)20-16-19-37-27-67-49(54-37)33(5)24-34(6)53-48(61)45(60)44(59)38(28-65-13)55(11)12/h15-19,21,23,27,32-36,38-47,56-60H,20,24-26,28H2,1-14H3,(H,53,61)(H2,62,63,64)/b17-15+,19-16+,29-21-,30-18+,31-23+/t32-,33+,34-,35?,36+,38+,39+,40?,41?,42+,43-,44+,45+,46?,47+,51-/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Observed inhibition activity of the compounds against protein phosphatases 1 (PP1)


J Med Chem 40: 3199-206 (1997)


Article DOI: 10.1021/jm960873x
BindingDB Entry DOI: 10.7270/Q25Q4WS0
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50352811
PNG
(CHEMBL1722838)
Show SMILES COc1ccc(C(=O)\C=C\c2ccc(O)cc2)c(O)c1C\C=C(/C)CCC=C(C)C
Show InChI InChI=1S/C26H30O4/c1-18(2)6-5-7-19(3)8-14-23-25(30-4)17-15-22(26(23)29)24(28)16-11-20-9-12-21(27)13-10-20/h6,8-13,15-17,27,29H,5,7,14H2,1-4H3/b16-11+,19-8+
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n/an/a 1.70n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) using pNPP substrate measured after 3 mins by colorimetric assay


Bioorg Med Chem Lett 25: 2028-32 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.003
BindingDB Entry DOI: 10.7270/Q2XP76M3
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50057658
PNG
(CHEMBL3322840)
Show SMILES [O-][N+](=O)c1ccc(Oc2ccc(cc2)-c2nnc(NC(=O)c3ccc(cc3)[N+]([O-])=O)s2)cc1
Show InChI InChI=1S/C21H13N5O6S/c27-19(13-1-5-15(6-2-13)25(28)29)22-21-24-23-20(33-21)14-3-9-17(10-4-14)32-18-11-7-16(8-12-18)26(30)31/h1-12H,(H,22,24,27)
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n/an/a 1.70n/an/an/an/an/an/a



Liaoning Normal University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)


Bioorg Med Chem Lett 24: 4125-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.055
BindingDB Entry DOI: 10.7270/Q2MP54XR
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50057668
PNG
(CHEMBL3322853)
Show SMILES [O-][N+](=O)c1ccc(Oc2ccc(cc2)-c2nnc(NC(=O)c3ccccc3F)s2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C21H12FN5O6S/c22-16-4-2-1-3-15(16)19(28)23-21-25-24-20(34-21)12-5-8-14(9-6-12)33-18-10-7-13(26(29)30)11-17(18)27(31)32/h1-11H,(H,23,25,28)
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n/an/a 1.70n/an/an/an/an/an/a



Liaoning Normal University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)


Bioorg Med Chem Lett 24: 4125-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.055
BindingDB Entry DOI: 10.7270/Q2MP54XR
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50057712
PNG
(CHEMBL3322847)
Show SMILES COc1ccccc1C(=O)Nc1nnc(s1)-c1ccc(Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)cc1
Show InChI InChI=1S/C22H15N5O7S/c1-33-18-5-3-2-4-16(18)20(28)23-22-25-24-21(35-22)13-6-9-15(10-7-13)34-19-11-8-14(26(29)30)12-17(19)27(31)32/h2-12H,1H3,(H,23,25,28)
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n/an/a 1.90n/an/an/an/an/an/a



Liaoning Normal University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)


Bioorg Med Chem Lett 24: 4125-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.055
BindingDB Entry DOI: 10.7270/Q2MP54XR
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50057672
PNG
(CHEMBL3322857)
Show SMILES [O-][N+](=O)c1ccc(Oc2ccc(cc2)-c2nnc(NC(=O)Cc3ccccc3)s2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C22H15N5O6S/c28-20(12-14-4-2-1-3-5-14)23-22-25-24-21(34-22)15-6-9-17(10-7-15)33-19-11-8-16(26(29)30)13-18(19)27(31)32/h1-11,13H,12H2,(H,23,25,28)
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n/an/a 2n/an/an/an/an/an/a



Liaoning Normal University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)


Bioorg Med Chem Lett 24: 4125-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.055
BindingDB Entry DOI: 10.7270/Q2MP54XR
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50069691
PNG
(XANTHOANGELOL | Xanthoangelol | Xanthoangerol)
Show SMILES CC(C)=CCC\C(C)=C\Cc1c(O)ccc(C(=O)\C=C\c2ccccc2)c1O
Show InChI InChI=1S/C25H28O3/c1-18(2)8-7-9-19(3)12-14-21-24(27)17-15-22(25(21)28)23(26)16-13-20-10-5-4-6-11-20/h4-6,8,10-13,15-17,27-28H,7,9,14H2,1-3H3/b16-13+,19-12+
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n/an/a 2n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) using pNPP substrate measured after 3 mins by colorimetric assay


Bioorg Med Chem Lett 25: 2028-32 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.003
BindingDB Entry DOI: 10.7270/Q2XP76M3
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50045061
PNG
(CHEMBL3309790)
Show SMILES OC(=O)C(\O)=C\C(=O)c1cccc(Cn2cc(C(O)=O)c(=O)c3cc(I)ccc23)c1
Show InChI InChI=1S/C21H14INO7/c22-13-4-5-16-14(7-13)19(26)15(20(27)28)10-23(16)9-11-2-1-3-12(6-11)17(24)8-18(25)21(29)30/h1-8,10,25H,9H2,(H,27,28)(H,29,30)/b18-8-
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n/an/a 2.40n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) using pNPP as substrate by colorimetric assay


Bioorg Med Chem 22: 3670-83 (2014)


Article DOI: 10.1016/j.bmc.2014.05.028
BindingDB Entry DOI: 10.7270/Q2G44RX2
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50131550
PNG
((3S)-3-{[(1S)-1-carbamoyl-2-{4-[difluoro(phosphono...)
Show SMILES NC(=O)[C@H](Cc1ccc(cc1)C(F)(F)P(O)(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)Cc1ccc(cc1)C(F)(F)P(O)(O)=O
Show InChI InChI=1S/C23H25F4N3O11P2/c24-22(25,42(36,37)38)14-5-1-12(2-6-14)9-16(20(28)34)30-21(35)17(11-19(32)33)29-18(31)10-13-3-7-15(8-4-13)23(26,27)43(39,40)41/h1-8,16-17H,9-11H2,(H2,28,34)(H,29,31)(H,30,35)(H,32,33)(H2,36,37,38)(H2,39,40,41)/t16-,17-/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)


Eur J Med Chem 122: 756-769 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.060
BindingDB Entry DOI: 10.7270/Q25Q4Z2D
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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 2.40n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged PTP1B catalytic domain expressed in Escherichia coli BL21-Conden plus (DE3) using pNPP as substrate


Eur J Med Chem 122: 756-769 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.060
BindingDB Entry DOI: 10.7270/Q25Q4Z2D
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50067880
PNG
(4-methoxy-7H-furo[3,2-g][1]benzopyran-7-one | 4-me...)
Show SMILES COc1c2ccoc2cc2oc(=O)ccc12
Show InChI InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
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n/an/a 2.5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) using pNPP substrate measured after 3 mins by colorimetric assay


Bioorg Med Chem Lett 25: 2028-32 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.003
BindingDB Entry DOI: 10.7270/Q2XP76M3
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50352809
PNG
(CHEMBL458094)
Show SMILES COc1ccc(C(=O)\C=C\c2ccc(O)cc2)c(O)c1CC=C(C)C
Show InChI InChI=1S/C21H22O4/c1-14(2)4-10-18-20(25-3)13-11-17(21(18)24)19(23)12-7-15-5-8-16(22)9-6-15/h4-9,11-13,22,24H,10H2,1-3H3/b12-7+
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n/an/a 2.5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) using pNPP substrate measured after 3 mins by colorimetric assay


Bioorg Med Chem Lett 25: 2028-32 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.003
BindingDB Entry DOI: 10.7270/Q2XP76M3
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50057666
PNG
(CHEMBL3322850)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)Nc1nnc(s1)-c1ccc(Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)cc1
Show InChI InChI=1S/C24H19N5O9S/c1-35-19-10-14(11-20(36-2)21(19)37-3)22(30)25-24-27-26-23(39-24)13-4-7-16(8-5-13)38-18-9-6-15(28(31)32)12-17(18)29(33)34/h4-12H,1-3H3,(H,25,27,30)
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n/an/a 2.90n/an/an/an/an/an/a



Liaoning Normal University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)


Bioorg Med Chem Lett 24: 4125-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.055
BindingDB Entry DOI: 10.7270/Q2MP54XR
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50061066
PNG
((5R,6S,9S,12S,13S,16R)-2-Eth-(Z)-ylidene-9-(3-guan...)
Show SMILES CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)[C@@H](NC(=O)\C(=C\C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O
Show InChI InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition activity against protein phosphatase 1 (PP1), activity taken from literature


J Med Chem 40: 3199-206 (1997)


Article DOI: 10.1021/jm960873x
BindingDB Entry DOI: 10.7270/Q25Q4WS0
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM13599
PNG
(3-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...)
Show SMILES OP(O)(=O)c1cccc(c1)-c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C34H29F2N3O6P2/c35-34(36,47(43,44)45)29-19-15-25(16-20-29)23-33(28-8-2-1-3-9-28,39-32-12-5-4-11-31(32)37-38-39)22-24-13-17-26(18-14-24)27-7-6-10-30(21-27)46(40,41)42/h1-21H,22-23H2,(H2,40,41,42)(H2,43,44,45)
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n/an/a 3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of flag-tagged PTP1B (1 to 321 residues) (unknown origin) expressed in bacterial expression system by UV/Vis spectrophotometry


Bioorg Med Chem 24: 3343-52 (2016)


Article DOI: 10.1016/j.bmc.2016.06.035
BindingDB Entry DOI: 10.7270/Q20Z756P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM13599
PNG
(3-{4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluor...)
Show SMILES OP(O)(=O)c1cccc(c1)-c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(O)(O)=O)(c2ccccc2)n2nnc3ccccc23)cc1
Show InChI InChI=1S/C34H29F2N3O6P2/c35-34(36,47(43,44)45)29-19-15-25(16-20-29)23-33(28-8-2-1-3-9-28,39-32-12-5-4-11-31(32)37-38-39)22-24-13-17-26(18-14-24)27-7-6-10-30(21-27)46(40,41)42/h1-21H,22-23H2,(H2,40,41,42)(H2,43,44,45)
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n/an/a 3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determined in fluorescein diphosphate (FDP) assay


Bioorg Med Chem Lett 14: 1043-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.076
BindingDB Entry DOI: 10.7270/Q24M9404
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM124215
PNG
(({7-[2-(1H-1,2,3-benzotriazol-1-yl)-2-({6-bromo-7-...)
Show SMILES OP(O)(=O)C(F)(F)c1cc2cc(CC(Cc3ccc4cc(Br)c(cc4n3)C(F)(F)P(O)(O)=O)(C(=O)c3ccccc3)n3nnc4ccccc34)ccc2cc1Br
Show InChI InChI=1S/C37H26Br2F4N4O7P2/c38-29-16-23-11-10-21(14-25(23)15-27(29)36(40,41)55(49,50)51)19-35(34(48)22-6-2-1-3-7-22,47-33-9-5-4-8-31(33)45-46-47)20-26-13-12-24-17-30(39)28(18-32(24)44-26)37(42,43)56(52,53)54/h1-18H,19-20H2,(H2,49,50,51)(H2,52,53,54)
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n/an/a 3n/an/an/an/an/an/a



Zydus Research Centre



Assay Description
The in vitro enzyme inhibitory activity was evaluated by using the pNPP assay. Para-nitrophenylphosphate (pNPP) and test compounds were added to assa...


ChemMedChem 6: 1011-6 (2011)


Article DOI: 10.1002/cmdc.201100077
BindingDB Entry DOI: 10.7270/Q2XW4HGZ
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50045060
PNG
(CHEMBL3309789)
Show SMILES CCOC(=O)C(\O)=C\C(=O)c1cccc(Cn2cc(C(O)=O)c(=O)c3cc(I)ccc23)c1
Show InChI InChI=1S/C23H18INO7/c1-2-32-23(31)20(27)10-19(26)14-5-3-4-13(8-14)11-25-12-17(22(29)30)21(28)16-9-15(24)6-7-18(16)25/h3-10,12,27H,2,11H2,1H3,(H,29,30)/b20-10-
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n/an/a 3.10n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) using pNPP as substrate by colorimetric assay


Bioorg Med Chem 22: 3670-83 (2014)


Article DOI: 10.1016/j.bmc.2014.05.028
BindingDB Entry DOI: 10.7270/Q2G44RX2
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50057673
PNG
(CHEMBL3322858)
Show SMILES [O-][N+](=O)c1ccc(Oc2ccc(cc2)-c2nnc(NC(=O)Cc3cccc4ccccc34)s2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C26H17N5O6S/c32-24(14-18-6-3-5-16-4-1-2-7-21(16)18)27-26-29-28-25(38-26)17-8-11-20(12-9-17)37-23-13-10-19(30(33)34)15-22(23)31(35)36/h1-13,15H,14H2,(H,27,29,32)
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n/an/a 3.20n/an/an/an/an/an/a



Liaoning Normal University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)


Bioorg Med Chem Lett 24: 4125-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.055
BindingDB Entry DOI: 10.7270/Q2MP54XR
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50057714
PNG
(CHEMBL3322851)
Show SMILES [O-][N+](=O)c1ccc(Oc2ccc(cc2)-c2nnc(NC(=O)c3cccc(Cl)c3)s2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C21H12ClN5O6S/c22-14-3-1-2-13(10-14)19(28)23-21-25-24-20(34-21)12-4-7-16(8-5-12)33-18-9-6-15(26(29)30)11-17(18)27(31)32/h1-11H,(H,23,25,28)
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n/an/a 3.30n/an/an/an/an/an/a



Liaoning Normal University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)


Bioorg Med Chem Lett 24: 4125-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.055
BindingDB Entry DOI: 10.7270/Q2MP54XR
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50110676
PNG
(CHEMBL280487 | okadaic acid)
Show SMILES C[C@@H](C[C@H](O)[C@H]1O[C@@H]2CC[C@@]3(CC[C@@H](O3)\C=C\[C@@H](C)[C@@H]3CC(C)=C[C@@]4(O[C@H](C[C@@](C)(O)C(O)=O)CC[C@H]4O)O3)O[C@H]2[C@H](O)C1=C)[C@H]1O[C@@]2(CCCCO2)CC[C@H]1C
Show InChI InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1
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n/an/a 3.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition against purified catalytic subunit of protein phosphatase-1 from rabbit skeletal muscle


Bioorg Med Chem Lett 3: 1029-1034 (1993)


Article DOI: 10.1016/S0960-894X(00)80281-4
BindingDB Entry DOI: 10.7270/Q2125T5P
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50057654
PNG
(CHEMBL3322830)
Show SMILES Cc1ccccc1C(=O)Nc1nnc(s1)-c1ccc(Oc2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C22H16N4O4S/c1-14-4-2-3-5-19(14)20(27)23-22-25-24-21(31-22)15-6-10-17(11-7-15)30-18-12-8-16(9-13-18)26(28)29/h2-13H,1H3,(H,23,25,27)
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n/an/a 3.5n/an/an/an/an/an/a



Liaoning Normal University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)


Bioorg Med Chem Lett 24: 4125-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.055
BindingDB Entry DOI: 10.7270/Q2MP54XR
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50057662
PNG
(CHEMBL3322844)
Show SMILES [O-][N+](=O)c1ccc(Oc2ccc(cc2)-c2nnc(NC(=O)Cc3cccc4ccccc34)s2)cc1
Show InChI InChI=1S/C26H18N4O4S/c31-24(16-19-6-3-5-17-4-1-2-7-23(17)19)27-26-29-28-25(35-26)18-8-12-21(13-9-18)34-22-14-10-20(11-15-22)30(32)33/h1-15H,16H2,(H,27,29,31)
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n/an/a 3.60n/an/an/an/an/an/a



Liaoning Normal University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)


Bioorg Med Chem Lett 24: 4125-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.055
BindingDB Entry DOI: 10.7270/Q2MP54XR
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50057713
PNG
(CHEMBL3322849)
Show SMILES COc1ccc(cc1)C(=O)Nc1nnc(s1)-c1ccc(Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)cc1
Show InChI InChI=1S/C22H15N5O7S/c1-33-16-7-2-13(3-8-16)20(28)23-22-25-24-21(35-22)14-4-9-17(10-5-14)34-19-11-6-15(26(29)30)12-18(19)27(31)32/h2-12H,1H3,(H,23,25,28)
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n/an/a 3.80n/an/an/an/an/an/a



Liaoning Normal University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)


Bioorg Med Chem Lett 24: 4125-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.055
BindingDB Entry DOI: 10.7270/Q2MP54XR
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM124216
PNG
(({7-[2-({7-[(aminosulfinyl)difluoromethyl]-6-bromo...)
Show SMILES NS(=O)C(F)(F)c1cc2cc(CC(Cc3ccc4cc(Br)c(cc4c3)C(F)(F)P(O)(O)=O)(C(=O)c3ccccc3)n3nnc4ccccc34)ccc2cc1Br
Show InChI InChI=1S/C38H27Br2F4N4O5PS/c39-31-18-25-12-10-22(14-27(25)16-29(31)37(41,42)54(50,51)52)20-36(35(49)24-6-2-1-3-7-24,48-34-9-5-4-8-33(34)46-47-48)21-23-11-13-26-19-32(40)30(17-28(26)15-23)38(43,44)55(45)53/h1-19H,20-21,45H2,(H2,50,51,52)
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n/an/a 4n/an/an/an/an/an/a



Zydus Research Centre



Assay Description
The in vitro enzyme inhibitory activity was evaluated by using the pNPP assay. Para-nitrophenylphosphate (pNPP) and test compounds were added to assa...


ChemMedChem 6: 1011-6 (2011)


Article DOI: 10.1002/cmdc.201100077
BindingDB Entry DOI: 10.7270/Q2XW4HGZ
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50352810
PNG
(CHEMBL1711961)
Show SMILES COc1ccc(C(=O)\C=C\c2ccc(O)cc2)c(O)c1CC(O)C(C)=C
Show InChI InChI=1S/C21H22O5/c1-13(2)19(24)12-17-20(26-3)11-9-16(21(17)25)18(23)10-6-14-4-7-15(22)8-5-14/h4-11,19,22,24-25H,1,12H2,2-3H3/b10-6+
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n/an/a 4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) using pNPP substrate measured after 3 mins by colorimetric assay


Bioorg Med Chem Lett 25: 2028-32 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.003
BindingDB Entry DOI: 10.7270/Q2XP76M3
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM124221
PNG
(({2-[2-({7-[(aminosulfinyl)difluoromethyl]-6-bromo...)
Show SMILES NS(=O)C(F)(F)c1cc2nc(CC(Cc3ccc4cc(Br)c(cc4n3)C(F)(F)P(O)(O)=O)(C(=O)c3ccccc3)n3nnc4ccccc34)ccc2cc1Br
Show InChI InChI=1S/C36H25Br2F4N6O5PS/c37-27-14-21-10-12-23(44-30(21)16-25(27)35(39,40)54(50,51)52)18-34(33(49)20-6-2-1-3-7-20,48-32-9-5-4-8-29(32)46-47-48)19-24-13-11-22-15-28(38)26(17-31(22)45-24)36(41,42)55(43)53/h1-17H,18-19,43H2,(H2,50,51,52)
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n/an/a 4n/an/an/an/an/an/a



Zydus Research Centre



Assay Description
The in vitro enzyme inhibitory activity was evaluated by using the pNPP assay. Para-nitrophenylphosphate (pNPP) and test compounds were added to assa...


ChemMedChem 6: 1011-6 (2011)


Article DOI: 10.1002/cmdc.201100077
BindingDB Entry DOI: 10.7270/Q2XW4HGZ
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50057663
PNG
(CHEMBL3322845)
Show SMILES Cc1ccccc1C(=O)Nc1nnc(s1)-c1ccc(Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)cc1
Show InChI InChI=1S/C22H15N5O6S/c1-13-4-2-3-5-17(13)20(28)23-22-25-24-21(34-22)14-6-9-16(10-7-14)33-19-11-8-15(26(29)30)12-18(19)27(31)32/h2-12H,1H3,(H,23,25,28)
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n/an/a 4n/an/an/an/an/an/a



Liaoning Normal University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)


Bioorg Med Chem Lett 24: 4125-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.055
BindingDB Entry DOI: 10.7270/Q2MP54XR
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50057669
PNG
(CHEMBL3322854)
Show SMILES [O-][N+](=O)c1ccc(Oc2ccc(cc2)-c2nnc(NC(=O)c3ccccc3[N+]([O-])=O)s2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C21H12N6O8S/c28-19(15-3-1-2-4-16(15)26(31)32)22-21-24-23-20(36-21)12-5-8-14(9-6-12)35-18-10-7-13(25(29)30)11-17(18)27(33)34/h1-11H,(H,22,24,28)
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n/an/a 4.10n/an/an/an/an/an/a



Liaoning Normal University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)


Bioorg Med Chem Lett 24: 4125-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.055
BindingDB Entry DOI: 10.7270/Q2MP54XR
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50057653
PNG
(CHEMBL3322833)
Show SMILES [O-][N+](=O)c1ccc(Oc2ccc(cc2)-c2nnc(NC(=O)c3ccccc3)s2)cc1
Show InChI InChI=1S/C21H14N4O4S/c26-19(14-4-2-1-3-5-14)22-21-24-23-20(30-21)15-6-10-17(11-7-15)29-18-12-8-16(9-13-18)25(27)28/h1-13H,(H,22,24,26)
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n/an/a 4.10n/an/an/an/an/an/a



Liaoning Normal University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)


Bioorg Med Chem Lett 24: 4125-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.055
BindingDB Entry DOI: 10.7270/Q2MP54XR
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50057655
PNG
(CHEMBL3322829)
Show SMILES COc1ccc(cc1)C(=O)Nc1nnc(s1)-c1ccc(Oc2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C22H16N4O5S/c1-30-17-8-2-14(3-9-17)20(27)23-22-25-24-21(32-22)15-4-10-18(11-5-15)31-19-12-6-16(7-13-19)26(28)29/h2-13H,1H3,(H,23,25,27)
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n/an/a 4.10n/an/an/an/an/an/a



Liaoning Normal University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)


Bioorg Med Chem Lett 24: 4125-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.055
BindingDB Entry DOI: 10.7270/Q2MP54XR
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50057661
PNG
(CHEMBL3322842)
Show SMILES [O-][N+](=O)c1ccc(Oc2ccc(cc2)-c2nnc(NC(=O)c3cccnc3)s2)cc1
Show InChI InChI=1S/C20H13N5O4S/c26-18(14-2-1-11-21-12-14)22-20-24-23-19(30-20)13-3-7-16(8-4-13)29-17-9-5-15(6-10-17)25(27)28/h1-12H,(H,22,24,26)
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n/an/a 4.20n/an/an/an/an/an/a



Liaoning Normal University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)


Bioorg Med Chem Lett 24: 4125-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.055
BindingDB Entry DOI: 10.7270/Q2MP54XR
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50057709
PNG
(CHEMBL3322838)
Show SMILES [O-][N+](=O)c1ccc(Oc2ccc(cc2)-c2nnc(NC(=O)c3ccccc3[N+]([O-])=O)s2)cc1
Show InChI InChI=1S/C21H13N5O6S/c27-19(17-3-1-2-4-18(17)26(30)31)22-21-24-23-20(33-21)13-5-9-15(10-6-13)32-16-11-7-14(8-12-16)25(28)29/h1-12H,(H,22,24,27)
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n/an/a 4.30n/an/an/an/an/an/a



Liaoning Normal University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin)


Bioorg Med Chem Lett 24: 4125-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.055
BindingDB Entry DOI: 10.7270/Q2MP54XR
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50069689
PNG
(CHEMBL3402550)
Show SMILES CCOC1C(Oc2c1c(OC)ccc2C(=O)\C=C\c1ccc(O)cc1)C(C)(C)O
Show InChI InChI=1S/C23H26O6/c1-5-28-21-19-18(27-4)13-11-16(20(19)29-22(21)23(2,3)26)17(25)12-8-14-6-9-15(24)10-7-14/h6-13,21-22,24,26H,5H2,1-4H3/b12-8+
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KEGG

UniProtKB/SwissProt

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Article
PubMed
n/an/a 4.40n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) using pNPP substrate measured after 3 mins by colorimetric assay


Bioorg Med Chem Lett 25: 2028-32 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.003
BindingDB Entry DOI: 10.7270/Q2XP76M3
More data for this
Ligand-Target Pair
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