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PubMed code 27336796

Compile data set for download or QSAR
Found 11 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))
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))
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))
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))
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))
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))
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))
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
* indicates data uncertainty>20%