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Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for entry = 50038740   
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))
BDBM50148911
PNG
((3beta)-3-hydroxyurs-12-en-28-oic acid | 3beta-hyd...)
Show SMILES C[C@@H]1CC[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]2[C@H]1C)C(O)=O |r,c:9|
Show InChI InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
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n/an/a 3.60E+3n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology (KRIBB)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B


Bioorg Med Chem 16: 10356-62 (2008)


Article DOI: 10.1016/j.bmc.2008.10.012
BindingDB Entry DOI: 10.7270/Q251404T
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50104694
PNG
((R)-4-hydroxy-5-(hydroxymethyl)-3-palmitoylfuran-2...)
Show SMILES CCCCCCCCCCCCCCCC(=O)c1c(O)oc(CO)c1O
Show InChI InChI=1S/C21H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(23)19-20(24)18(16-22)26-21(19)25/h22,24-25H,2-16H2,1H3
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n/an/a 4.70E+3n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology (KRIBB)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B


Bioorg Med Chem 16: 10356-62 (2008)


Article DOI: 10.1016/j.bmc.2008.10.012
BindingDB Entry DOI: 10.7270/Q251404T
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50274831
PNG
((S)-5,7,8'-trihydroxy-2',2'-dimethyl-5'-(3-methylb...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(cc(-[#8])c2-[#8]C([#6])([#6])[#6]=[#6]-c12)-[#6@@H]-1-[#6]-[#6](=O)-c2c(-[#8])cc(-[#8])cc2-[#8]-1 |r,c:15|
Show InChI InChI=1S/C25H26O6/c1-13(2)5-6-15-16-7-8-25(3,4)31-24(16)20(29)11-17(15)21-12-19(28)23-18(27)9-14(26)10-22(23)30-21/h5,7-11,21,26-27,29H,6,12H2,1-4H3/t21-/m0/s1
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n/an/a 1.39E+4n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology (KRIBB)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B


Bioorg Med Chem 16: 10356-62 (2008)


Article DOI: 10.1016/j.bmc.2008.10.012
BindingDB Entry DOI: 10.7270/Q251404T
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50274874
PNG
((2S)-3',5,7-trihydroxy-2',2'-dimethyl-8'-(3-methyl...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1cc(cc2-[#6]-[#6](-[#8])C([#6])([#6])[#8]-c12)-[#6@@H]-1-[#6]-[#6](=O)-c2c(-[#8])cc(-[#8])cc2-[#8]-1 |r|
Show InChI InChI=1S/C25H28O6/c1-13(2)5-6-14-7-15(8-16-9-22(29)25(3,4)31-24(14)16)20-12-19(28)23-18(27)10-17(26)11-21(23)30-20/h5,7-8,10-11,20,22,26-27,29H,6,9,12H2,1-4H3/t20-,22?/m0/s1
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n/an/a 1.49E+4n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology (KRIBB)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B


Bioorg Med Chem 16: 10356-62 (2008)


Article DOI: 10.1016/j.bmc.2008.10.012
BindingDB Entry DOI: 10.7270/Q251404T
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50274833
PNG
((2S)-5,7-dihydroxy-2'-(hydroxymethyl)-8'-methoxy-2...)
Show SMILES COc1cc(cc2C=CC(C)(CO)Oc12)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 |r,c:7|
Show InChI InChI=1S/C21H20O7/c1-21(10-22)4-3-11-5-12(6-18(26-2)20(11)28-21)16-9-15(25)19-14(24)7-13(23)8-17(19)27-16/h3-8,16,22-24H,9-10H2,1-2H3/t16-,21?/m0/s1
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n/an/a 1.79E+4n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology (KRIBB)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B


Bioorg Med Chem 16: 10356-62 (2008)


Article DOI: 10.1016/j.bmc.2008.10.012
BindingDB Entry DOI: 10.7270/Q251404T
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50274940
PNG
((2S)-3',5,7-trihydroxy-8'-methoxy-2',2'-dimethyl-2...)
Show SMILES COc1cc(cc2CC(O)C(C)(C)Oc12)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 |r|
Show InChI InChI=1S/C21H22O7/c1-21(2)18(25)6-11-4-10(5-17(26-3)20(11)28-21)15-9-14(24)19-13(23)7-12(22)8-16(19)27-15/h4-5,7-8,15,18,22-23,25H,6,9H2,1-3H3/t15-,18?/m0/s1
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n/an/a 1.82E+4n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology (KRIBB)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B


Bioorg Med Chem 16: 10356-62 (2008)


Article DOI: 10.1016/j.bmc.2008.10.012
BindingDB Entry DOI: 10.7270/Q251404T
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50274943
PNG
((2S)-3',4',5,7,8'-pentahydroxy-2',2'-dimethyl-7'-(...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])c2-[#8]C([#6])([#6])[#6](-[#8])-[#6](-[#8])-c2cc1-[#6@@H]-1-[#6]-[#6](=O)-c2c(-[#8])cc(-[#8])cc2-[#8]-1 |r|
Show InChI InChI=1S/C25H28O8/c1-11(2)5-6-13-14(9-15-22(30)24(31)25(3,4)33-23(15)21(13)29)18-10-17(28)20-16(27)7-12(26)8-19(20)32-18/h5,7-9,18,22,24,26-27,29-31H,6,10H2,1-4H3/t18-,22?,24?/m0/s1
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n/an/a 1.82E+4n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology (KRIBB)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B


Bioorg Med Chem 16: 10356-62 (2008)


Article DOI: 10.1016/j.bmc.2008.10.012
BindingDB Entry DOI: 10.7270/Q251404T
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50274992
PNG
(CHEMBL515837 | burttinone)
Show SMILES [#6]-[#8]-c1c(-[#6]\[#6]=[#6](\[#6])-[#6])cc(cc1\[#6]=[#6]\C([#6])([#6])[#8])-[#6@@H]-1-[#6]-[#6](=O)-c2c(-[#8])cc(-[#8])cc2-[#8]-1 |r|
Show InChI InChI=1S/C26H30O6/c1-15(2)6-7-16-10-18(11-17(25(16)31-5)8-9-26(3,4)30)22-14-21(29)24-20(28)12-19(27)13-23(24)32-22/h6,8-13,22,27-28,30H,7,14H2,1-5H3/b9-8+/t22-/m0/s1
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n/an/a 1.89E+4n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology (KRIBB)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B


Bioorg Med Chem 16: 10356-62 (2008)


Article DOI: 10.1016/j.bmc.2008.10.012
BindingDB Entry DOI: 10.7270/Q251404T
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50274942
PNG
((2S)-3',4',5,7-tetrahydroxy-2',2'-dimethyl-8'-(3-m...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1cc(cc2-[#6](-[#8])-[#6](-[#8])C([#6])([#6])[#8]-c12)-[#6@@H]-1-[#6]-[#6](=O)-c2c(-[#8])cc(-[#8])cc2-[#8]-1 |r|
Show InChI InChI=1S/C25H28O7/c1-12(2)5-6-13-7-14(8-16-22(29)24(30)25(3,4)32-23(13)16)19-11-18(28)21-17(27)9-15(26)10-20(21)31-19/h5,7-10,19,22,24,26-27,29-30H,6,11H2,1-4H3/t19-,22?,24?/m0/s1
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n/an/a 1.90E+4n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology (KRIBB)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B


Bioorg Med Chem 16: 10356-62 (2008)


Article DOI: 10.1016/j.bmc.2008.10.012
BindingDB Entry DOI: 10.7270/Q251404T
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50274993
PNG
(CHEMBL513969 | burttinonedehydrate)
Show SMILES [#6]-[#8]-c1c(-[#6]\[#6]=[#6](\[#6])-[#6])cc(cc1\[#6]=[#6]\[#6](-[#6])=[#6])-[#6@@H]-1-[#6]-[#6](=O)-c2c(-[#8])cc(-[#8])cc2-[#8]-1 |r|
Show InChI InChI=1S/C26H28O5/c1-15(2)6-8-17-10-19(11-18(26(17)30-5)9-7-16(3)4)23-14-22(29)25-21(28)12-20(27)13-24(25)31-23/h6-8,10-13,23,27-28H,1,9,14H2,2-5H3/b8-6+/t23-/m0/s1
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n/an/a 2.16E+4n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology (KRIBB)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B


Bioorg Med Chem 16: 10356-62 (2008)


Article DOI: 10.1016/j.bmc.2008.10.012
BindingDB Entry DOI: 10.7270/Q251404T
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50274834
PNG
((S)-5,7-dihydroxy-2-(2,2,9,9-tetramethyl-2,9-dihyd...)
Show SMILES CC1(C)Oc2c(C=C1)cc([C@@H]1CC(=O)c3c(O)cc(O)cc3O1)c1C=CC(C)(C)Oc21 |r,c:6,27|
Show InChI InChI=1S/C25H24O6/c1-24(2)7-5-13-9-16(15-6-8-25(3,4)31-23(15)22(13)30-24)19-12-18(28)21-17(27)10-14(26)11-20(21)29-19/h5-11,19,26-27H,12H2,1-4H3/t19-/m0/s1
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n/an/a>6.00E+4n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology (KRIBB)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B


Bioorg Med Chem 16: 10356-62 (2008)


Article DOI: 10.1016/j.bmc.2008.10.012
BindingDB Entry DOI: 10.7270/Q251404T
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50274941
PNG
((2S)-3',4',5,7-tetrahydroxy-2',2'-dimethyl-2,6'-bi...)
Show SMILES CC1(C)Oc2ccc(cc2C(O)C1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 |r|
Show InChI InChI=1S/C20H20O7/c1-20(2)19(25)18(24)11-5-9(3-4-14(11)27-20)15-8-13(23)17-12(22)6-10(21)7-16(17)26-15/h3-7,15,18-19,21-22,24-25H,8H2,1-2H3/t15-,18?,19?/m0/s1
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n/an/a>6.00E+4n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology (KRIBB)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B


Bioorg Med Chem 16: 10356-62 (2008)


Article DOI: 10.1016/j.bmc.2008.10.012
BindingDB Entry DOI: 10.7270/Q251404T
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50274969
PNG
(CHEMBL456655 | sigmoidin G)
Show SMILES CC1(C)C2C(O)C(O)C(O)OC2C(=O)C(=O)C1C1CC(=O)c2ccccc2O1
Show InChI InChI=1S/C20H22O8/c1-20(2)12(11-7-9(21)8-5-3-4-6-10(8)27-11)14(22)16(24)18-13(20)15(23)17(25)19(26)28-18/h3-6,11-13,15,17-19,23,25-26H,7H2,1-2H3
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n/an/a>6.00E+4n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology (KRIBB)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B


Bioorg Med Chem 16: 10356-62 (2008)


Article DOI: 10.1016/j.bmc.2008.10.012
BindingDB Entry DOI: 10.7270/Q251404T
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50274966
PNG
((2S)-3',7,8'-trihydroxy-2',2'-dimethyl-2,6'-bichro...)
Show SMILES CC1(C)Oc2c(O)cc(cc2CC1O)[C@@H]1CC(=O)c2ccc(O)cc2O1 |r|
Show InChI InChI=1S/C20H20O6/c1-20(2)18(24)7-11-5-10(6-15(23)19(11)26-20)16-9-14(22)13-4-3-12(21)8-17(13)25-16/h3-6,8,16,18,21,23-24H,7,9H2,1-2H3/t16-,18?/m0/s1
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n/an/a>6.00E+4n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology (KRIBB)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B


Bioorg Med Chem 16: 10356-62 (2008)


Article DOI: 10.1016/j.bmc.2008.10.012
BindingDB Entry DOI: 10.7270/Q251404T
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50274967
PNG
((2S)-3',4',7,8'-tetrahydroxy-2',2'-dimethyl-2,6'-b...)
Show SMILES CC1(C)Oc2c(O)cc(cc2C(O)C1O)[C@@H]1CC(=O)c2ccc(O)cc2O1 |r|
Show InChI InChI=1S/C20H20O7/c1-20(2)19(25)17(24)12-5-9(6-14(23)18(12)27-20)15-8-13(22)11-4-3-10(21)7-16(11)26-15/h3-7,15,17,19,21,23-25H,8H2,1-2H3/t15-,17?,19?/m0/s1
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n/an/a>6.00E+4n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology (KRIBB)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B


Bioorg Med Chem 16: 10356-62 (2008)


Article DOI: 10.1016/j.bmc.2008.10.012
BindingDB Entry DOI: 10.7270/Q251404T
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50274968
PNG
(CHEMBL516331 | sigmoidin D)
Show SMILES CC1(C)Oc2c(O)cc(cc2C[C@@H]1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 |r|
Show InChI InChI=1S/C20H20O7/c1-20(2)17(25)5-10-3-9(4-14(24)19(10)27-20)15-8-13(23)18-12(22)6-11(21)7-16(18)26-15/h3-4,6-7,15,17,21-22,24-25H,5,8H2,1-2H3/t15-,17-/m0/s1
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n/an/a>6.00E+4n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology (KRIBB)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B


Bioorg Med Chem 16: 10356-62 (2008)


Article DOI: 10.1016/j.bmc.2008.10.012
BindingDB Entry DOI: 10.7270/Q251404T
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50274832
PNG
((2S)-5,7,8'-trihydroxy-2'-(hydroxymethyl)-2'-methy...)
Show SMILES CC1(CO)Oc2c(O)cc(cc2C=C1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 |r,c:13|
Show InChI InChI=1S/C20H18O7/c1-20(9-21)3-2-10-4-11(5-15(25)19(10)27-20)16-8-14(24)18-13(23)6-12(22)7-17(18)26-16/h2-7,16,21-23,25H,8-9H2,1H3/t16-,20?/m0/s1
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n/an/a>6.00E+4n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology (KRIBB)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B


Bioorg Med Chem 16: 10356-62 (2008)


Article DOI: 10.1016/j.bmc.2008.10.012
BindingDB Entry DOI: 10.7270/Q251404T
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50274965
PNG
((S)-5,7,8'-trihydroxy-2',2'-dimethyl-2,6'-bichroma...)
Show SMILES CC1(C)CC(=O)c2cc(cc(O)c2O1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 |r|
Show InChI InChI=1S/C20H18O7/c1-20(2)8-15(25)11-3-9(4-14(24)19(11)27-20)16-7-13(23)18-12(22)5-10(21)6-17(18)26-16/h3-6,16,21-22,24H,7-8H2,1-2H3/t16-/m0/s1
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PubMed
n/an/a>6.00E+4n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology (KRIBB)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B


Bioorg Med Chem 16: 10356-62 (2008)


Article DOI: 10.1016/j.bmc.2008.10.012
BindingDB Entry DOI: 10.7270/Q251404T
More data for this
Ligand-Target Pair