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Articleid 3900

Compile data set for download or QSAR
Found 10 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))
BDBM93118
PNG
(PTP1B Inhibitor, 19)
Show SMILES CC(=O)Oc1ccc(C2=NOC(C2)c2ccccc2)c(OC(C)=O)c1
Show InChI InChI=1S/C19H17NO5/c1-12(21)23-15-8-9-16(19(10-15)24-13(2)22)17-11-18(25-20-17)14-6-4-3-5-7-14/h3-10,18H,11H2,1-2H3
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2.50E+4n/a 6.27E+4n/an/an/an/a7.0n/a



Central Drug Research Institute,



Assay Description
The effect of the test compounds on PTP1B was studied by preincubating the test compound with enzyme in the reaction system for 10 min and determinin...


Medicinal Chemistry Research 17: 123-136 (2008)


BindingDB Entry DOI: 10.7270/Q2JQ0ZMG
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM93109
PNG
(PTP1B Inhibitor, 5)
Show SMILES COc1c(ccc2OC(C)(C)C=Cc12)C1=NOC(C1)c1ccccc1
Show InChI InChI=1S/C21H21NO3/c1-21(2)12-11-16-18(24-21)10-9-15(20(16)23-3)17-13-19(25-22-17)14-7-5-4-6-8-14/h4-12,19H,13H2,1-3H3
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3.00E+4n/a 7.00E+4n/an/an/an/a7.0n/a



Central Drug Research Institute,



Assay Description
The effect of the test compounds on PTP1B was studied by preincubating the test compound with enzyme in the reaction system for 10 min and determinin...


Medicinal Chemistry Research 17: 123-136 (2008)


BindingDB Entry DOI: 10.7270/Q2JQ0ZMG
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM93111
PNG
(PTP1B Inhibitor, 7)
Show SMILES COc1c(ccc2OC(C)(C)C=Cc12)C1=NOC(C1)c1ccccn1
Show InChI InChI=1S/C20H20N2O3/c1-20(2)10-9-14-17(24-20)8-7-13(19(14)23-3)16-12-18(25-22-16)15-6-4-5-11-21-15/h4-11,18H,12H2,1-3H3
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3.40E+4n/a 8.70E+4n/an/an/an/a7.0n/a



Central Drug Research Institute,



Assay Description
The effect of the test compounds on PTP1B was studied by preincubating the test compound with enzyme in the reaction system for 10 min and determinin...


Medicinal Chemistry Research 17: 123-136 (2008)


BindingDB Entry DOI: 10.7270/Q2JQ0ZMG
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM93113
PNG
(PTP1B Inhibitor, 11)
Show SMILES COc1ccc(cc1)C1CC(=NO1)c1ccc(C=O)cc1OC
Show InChI InChI=1S/C18H17NO4/c1-21-14-6-4-13(5-7-14)17-10-16(19-23-17)15-8-3-12(11-20)9-18(15)22-2/h3-9,11,17H,10H2,1-2H3
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4.80E+4n/a 6.70E+4n/an/an/an/a7.0n/a



Central Drug Research Institute,



Assay Description
The effect of the test compounds on PTP1B was studied by preincubating the test compound with enzyme in the reaction system for 10 min and determinin...


Medicinal Chemistry Research 17: 123-136 (2008)


BindingDB Entry DOI: 10.7270/Q2JQ0ZMG
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM93112
PNG
(PTP1B Inhibitor, 10)
Show SMILES COc1cc(C=O)ccc1C1=NOC(C1)c1ccccc1
Show InChI InChI=1S/C17H15NO3/c1-20-17-9-12(11-19)7-8-14(17)15-10-16(21-18-15)13-5-3-2-4-6-13/h2-9,11,16H,10H2,1H3
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4.80E+4n/a 6.90E+4n/an/an/an/a7.0n/a



Central Drug Research Institute,



Assay Description
The effect of the test compounds on PTP1B was studied by preincubating the test compound with enzyme in the reaction system for 10 min and determinin...


Medicinal Chemistry Research 17: 123-136 (2008)


BindingDB Entry DOI: 10.7270/Q2JQ0ZMG
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM93110
PNG
(PTP1B Inhibitor, 6)
Show SMILES COc1ccc(cc1)C1CC(=NO1)c1ccc2OC(C)(C)C=Cc2c1OC
Show InChI InChI=1S/C22H23NO4/c1-22(2)12-11-17-19(26-22)10-9-16(21(17)25-4)18-13-20(27-23-18)14-5-7-15(24-3)8-6-14/h5-12,20H,13H2,1-4H3
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5.60E+4n/a 9.10E+4n/an/an/an/a7.0n/a



Central Drug Research Institute,



Assay Description
The effect of the test compounds on PTP1B was studied by preincubating the test compound with enzyme in the reaction system for 10 min and determinin...


Medicinal Chemistry Research 17: 123-136 (2008)


BindingDB Entry DOI: 10.7270/Q2JQ0ZMG
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM93116
PNG
(PTP1B Inhibitor, 14)
Show SMILES COc1cc(C=O)ccc1C1=NOC(C1)n1ccnc1
Show InChI InChI=1S/C14H13N3O3/c1-19-13-6-10(8-18)2-3-11(13)12-7-14(20-16-12)17-5-4-15-9-17/h2-6,8-9,14H,7H2,1H3
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6.30E+4n/a 8.80E+4n/an/an/an/a7.0n/a



Central Drug Research Institute,



Assay Description
The effect of the test compounds on PTP1B was studied by preincubating the test compound with enzyme in the reaction system for 10 min and determinin...


Medicinal Chemistry Research 17: 123-136 (2008)


BindingDB Entry DOI: 10.7270/Q2JQ0ZMG
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM93117
PNG
(PTP1B Inhibitor, 15)
Show SMILES COC(=O)C1C(ON=C1c1ccc(C=O)cc1OC)c1ccccc1
Show InChI InChI=1S/C19H17NO5/c1-23-15-10-12(11-21)8-9-14(15)17-16(19(22)24-2)18(25-20-17)13-6-4-3-5-7-13/h3-11,16,18H,1-2H3
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1.35E+5n/a 1.65E+5n/an/an/an/a7.0n/a



Central Drug Research Institute,



Assay Description
The effect of the test compounds on PTP1B was studied by preincubating the test compound with enzyme in the reaction system for 10 min and determinin...


Medicinal Chemistry Research 17: 123-136 (2008)


BindingDB Entry DOI: 10.7270/Q2JQ0ZMG
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM93115
PNG
(PTP1B Inhibitor, 13)
Show SMILES COc1cc(C=O)ccc1C1=NOC(C1)c1ccncc1
Show InChI InChI=1S/C16H14N2O3/c1-20-16-8-11(10-19)2-3-13(16)14-9-15(21-18-14)12-4-6-17-7-5-12/h2-8,10,15H,9H2,1H3
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1.50E+5n/a 2.75E+5n/an/an/an/a7.0n/a



Central Drug Research Institute,



Assay Description
The effect of the test compounds on PTP1B was studied by preincubating the test compound with enzyme in the reaction system for 10 min and determinin...


Medicinal Chemistry Research 17: 123-136 (2008)


BindingDB Entry DOI: 10.7270/Q2JQ0ZMG
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM93114
PNG
(PTP1B Inhibitor, 12)
Show SMILES COc1cc(C=O)ccc1C1=NOC(C1)c1ccccn1
Show InChI InChI=1S/C16H14N2O3/c1-20-15-8-11(10-19)5-6-12(15)14-9-16(21-18-14)13-4-2-3-7-17-13/h2-8,10,16H,9H2,1H3
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1.70E+5n/a 4.85E+5n/an/an/an/a7.0n/a



Central Drug Research Institute,



Assay Description
The effect of the test compounds on PTP1B was studied by preincubating the test compound with enzyme in the reaction system for 10 min and determinin...


Medicinal Chemistry Research 17: 123-136 (2008)


BindingDB Entry DOI: 10.7270/Q2JQ0ZMG
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%