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PubMed code 26083682

Compile data set for download or QSAR
Found 12 hits of Enzyme Inhibition Constant Data   
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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PubMed
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))
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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n/an/a>2.30E+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))
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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n/an/a>2.30E+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))
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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n/an/a>2.30E+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))
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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n/an/a>2.30E+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))
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))
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))
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))
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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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))
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))
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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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
* indicates data uncertainty>20%