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Articleid 3900

Compile data set for download or QSAR
Found 24 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
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))		BDBM93118
PNG
(PTP1B Inhibitor, 19)
Show SMILES CC(=O)Oc1ccc(C2=NOC(C2)c2ccccc2)c(OC(C)=O)c1 |t:8|
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
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))		BDBM93109
PNG
(PTP1B Inhibitor, 5)
Show SMILES COc1c(ccc2OC(C)(C)C=Cc12)C1=NOC(C1)c1ccccc1 |c:11,t:16|
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
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))		BDBM93111
PNG
(PTP1B Inhibitor, 7)
Show SMILES COc1c(ccc2OC(C)(C)C=Cc12)C1=NOC(C1)c1ccccn1 |c:11,t:16|
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
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))		BDBM93113
PNG
(PTP1B Inhibitor, 11)
Show SMILES COc1ccc(cc1)C1CC(=NO1)c1ccc(C=O)cc1OC |c:11|
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
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))		BDBM93112
PNG
(PTP1B Inhibitor, 10)
Show SMILES COc1cc(C=O)ccc1C1=NOC(C1)c1ccccc1 |t:11|
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
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))		BDBM50487368
PNG
(CHEMBL2259740)
Show SMILES COc1ccc(C2=NOC(C2)c2ccccc2)c(OC)c1 |t:6|
Show InChI InChI=1S/C17H17NO3/c1-19-13-8-9-14(17(10-13)20-2)15-11-16(21-18-15)12-6-4-3-5-7-12/h3-10,16H,11H2,1-2H3
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 4.80E+4n/an/an/an/an/an/an/an/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
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))		BDBM50487364
PNG
(CHEMBL2259741)
Show SMILES COc1ccc(cc1)C1CC(=NO1)c1ccc(OC)cc1OC |c:11|
Show InChI InChI=1S/C18H19NO4/c1-20-13-6-4-12(5-7-13)17-11-16(19-23-17)15-9-8-14(21-2)10-18(15)22-3/h4-10,17H,11H2,1-3H3
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 4.80E+4n/an/an/an/an/an/an/an/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
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))		BDBM93110
PNG
(PTP1B Inhibitor, 6)
Show SMILES COc1ccc(cc1)C1CC(=NO1)c1ccc2OC(C)(C)C=Cc2c1OC |c:11,23|
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
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))		BDBM93116
PNG
(PTP1B Inhibitor, 14)
Show SMILES COc1cc(C=O)ccc1C1=NOC(C1)n1ccnc1 |t:11|
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
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))		BDBM50487366
PNG
(CHEMBL2259730)
Show SMILES COc1ccc(C2=NOC(C2)n2ccnc2)c(OC)c1 |t:6|
Show InChI InChI=1S/C14H15N3O3/c1-18-10-3-4-11(13(7-10)19-2)12-8-14(20-16-12)17-6-5-15-9-17/h3-7,9,14H,8H2,1-2H3
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 6.30E+4n/an/an/an/an/an/an/an/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
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))		BDBM93117
PNG
(PTP1B Inhibitor, 15)
Show SMILES COC(=O)C1C(ON=C1c1ccc(C=O)cc1OC)c1ccccc1 |c:7|
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
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))		BDBM50487365
PNG
(CHEMBL2259731)
Show SMILES COC(=O)C1C(ON=C1c1ccc(OC)cc1OC)c1ccccc1 |c:7|
Show InChI InChI=1S/C19H19NO5/c1-22-13-9-10-14(15(11-13)23-2)17-16(19(21)24-3)18(25-20-17)12-7-5-4-6-8-12/h4-11,16,18H,1-3H3
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 1.35E+5n/an/an/an/an/an/an/an/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
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))		BDBM93115
PNG
(PTP1B Inhibitor, 13)
Show SMILES COc1cc(C=O)ccc1C1=NOC(C1)c1ccncc1 |t:11|
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
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))		BDBM50487367
PNG
(CHEMBL2259743)
Show SMILES COc1ccc(C2=NOC(C2)c2ccncc2)c(OC)c1 |t:6|
Show InChI InChI=1S/C16H16N2O3/c1-19-12-3-4-13(16(9-12)20-2)14-10-15(21-18-14)11-5-7-17-8-6-11/h3-9,15H,10H2,1-2H3
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 1.50E+5n/an/an/an/an/an/an/an/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
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))		BDBM93114
PNG
(PTP1B Inhibitor, 12)
Show SMILES COc1cc(C=O)ccc1C1=NOC(C1)c1ccccn1 |t:11|
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
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))		BDBM50487369
PNG
(CHEMBL2259742)
Show SMILES COc1ccc(C2=NOC(C2)c2ccccn2)c(OC)c1 |t:6|
Show InChI InChI=1S/C16H16N2O3/c1-19-11-6-7-12(15(9-11)20-2)14-10-16(21-18-14)13-5-3-4-8-17-13/h3-9,16H,10H2,1-2H3
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 1.70E+5n/an/an/an/an/an/an/an/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
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))		BDBM50487364
PNG
(CHEMBL2259741)
Show SMILES COc1ccc(cc1)C1CC(=NO1)c1ccc(OC)cc1OC |c:11|
Show InChI InChI=1S/C18H19NO4/c1-20-13-6-4-12(5-7-13)17-11-16(19-23-17)15-9-8-14(21-2)10-18(15)22-3/h4-10,17H,11H2,1-3H3
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n/an/a 6.70E+4n/an/an/an/an/an/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
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))		BDBM50487368
PNG
(CHEMBL2259740)
Show SMILES COc1ccc(C2=NOC(C2)c2ccccc2)c(OC)c1 |t:6|
Show InChI InChI=1S/C17H17NO3/c1-19-13-8-9-14(17(10-13)20-2)15-11-16(21-18-15)12-6-4-3-5-7-12/h3-10,16H,11H2,1-2H3
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n/an/a 6.90E+4n/an/an/an/an/an/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
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))		BDBM50182135
PNG
(3-(4-methoxybenzofuran-5-yl)-5-phenyl-4,5-dihydroi...)
Show SMILES COc1c(ccc2occc12)C1=NOC(C1)c1ccccc1 |t:13|
Show InChI InChI=1S/C18H15NO3/c1-20-18-13(7-8-16-14(18)9-10-21-16)15-11-17(22-19-15)12-5-3-2-4-6-12/h2-10,17H,11H2,1H3
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n/an/a 7.60E+4n/an/an/an/an/an/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
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))		BDBM50182133
PNG
(3-(4-methoxybenzofuran-5-yl)-5-(4-methoxyphenyl)-4...)
Show SMILES COc1ccc(cc1)C1CC(=NO1)c1ccc2occc2c1OC |c:11|
Show InChI InChI=1S/C19H17NO4/c1-21-13-5-3-12(4-6-13)18-11-16(20-24-18)14-7-8-17-15(9-10-23-17)19(14)22-2/h3-10,18H,11H2,1-2H3
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n/an/a 8.10E+4n/an/an/an/an/an/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
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))		BDBM50487366
PNG
(CHEMBL2259730)
Show SMILES COc1ccc(C2=NOC(C2)n2ccnc2)c(OC)c1 |t:6|
Show InChI InChI=1S/C14H15N3O3/c1-18-10-3-4-11(13(7-10)19-2)12-8-14(20-16-12)17-6-5-15-9-17/h3-7,9,14H,8H2,1-2H3
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n/an/a 8.80E+4n/an/an/an/an/an/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
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))		BDBM50487365
PNG
(CHEMBL2259731)
Show SMILES COC(=O)C1C(ON=C1c1ccc(OC)cc1OC)c1ccccc1 |c:7|
Show InChI InChI=1S/C19H19NO5/c1-22-13-9-10-14(15(11-13)23-2)17-16(19(21)24-3)18(25-20-17)12-7-5-4-6-8-12/h4-11,16,18H,1-3H3
PDB
MMDB

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PC cid
PC sid
UniChem
n/an/a 1.65E+5n/an/an/an/an/an/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
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))		BDBM50487367
PNG
(CHEMBL2259743)
Show SMILES COc1ccc(C2=NOC(C2)c2ccncc2)c(OC)c1 |t:6|
Show InChI InChI=1S/C16H16N2O3/c1-19-12-3-4-13(16(9-12)20-2)14-10-15(21-18-14)11-5-7-17-8-6-11/h3-9,15H,10H2,1-2H3
PDB
MMDB

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antibodypedia
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PC cid
PC sid
UniChem
n/an/a 2.75E+5n/an/an/an/an/an/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
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))		BDBM50487369
PNG
(CHEMBL2259742)
Show SMILES COc1ccc(C2=NOC(C2)c2ccccn2)c(OC)c1 |t:6|
Show InChI InChI=1S/C16H16N2O3/c1-19-11-6-7-12(15(9-11)20-2)14-10-16(21-18-14)13-5-3-4-8-17-13/h3-9,16H,10H2,1-2H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 4.85E+5n/an/an/an/an/an/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%