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Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for entry = 50042715   
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 2


(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 2.40E+3n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of TCPTP (unknown origin) assessed as decrease in p-nitrophenol production from pNPP substrate after 30 mins by HTS7000 bioassay reader an...


J Nat Prod 76: 223-9 (2013)


Article DOI: 10.1021/np300694a
BindingDB Entry DOI: 10.7270/Q26W9CF7
More data for this
Ligand-Target Pair
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 2.75E+3n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) assessed as decrease in p-nitrophenol production from pNPP substrate after 30 mins by HTS7000 bioassay reader an...


J Nat Prod 76: 223-9 (2013)


Article DOI: 10.1021/np300694a
BindingDB Entry DOI: 10.7270/Q26W9CF7
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(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 5.10E+3n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of TCPTP (unknown origin) assessed as decrease in p-nitrophenol production from pNPP substrate after 30 mins by HTS7000 bioassay reader an...


J Nat Prod 76: 223-9 (2013)


Article DOI: 10.1021/np300694a
BindingDB Entry DOI: 10.7270/Q26W9CF7
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 5.62E+3n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) assessed as decrease in p-nitrophenol production from pNPP substrate after 30 mins by HTS7000 bioassay reader an...


J Nat Prod 76: 223-9 (2013)


Article DOI: 10.1021/np300694a
BindingDB Entry DOI: 10.7270/Q26W9CF7
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM50429856
PNG
(CHEMBL2332435 | Zerumin A)
Show SMILES CC1(C)CCC[C@]2(C)[C@@H](C\C=C(\CC(O)=O)C=O)C(=C)CC[C@@H]12 |r|
Show InChI InChI=1S/C20H30O3/c1-14-6-9-17-19(2,3)10-5-11-20(17,4)16(14)8-7-15(13-21)12-18(22)23/h7,13,16-17H,1,5-6,8-12H2,2-4H3,(H,22,23)/b15-7-/t16-,17-,20+/m0/s1
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n/an/a 7.40E+3n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of TCPTP (unknown origin) assessed as decrease in p-nitrophenol production from pNPP substrate after 30 mins by HTS7000 bioassay reader an...


J Nat Prod 76: 223-9 (2013)


Article DOI: 10.1021/np300694a
BindingDB Entry DOI: 10.7270/Q26W9CF7
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM50429855
PNG
(CHEMBL2332436)
Show SMILES CC(=O)C=C[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C |r,w:3.2|
Show InChI InChI=1S/C18H28O/c1-13-7-10-16-17(3,4)11-6-12-18(16,5)15(13)9-8-14(2)19/h8-9,15-16H,1,6-7,10-12H2,2-5H3/t15-,16-,18+/m0/s1
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n/an/a 9.30E+3n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of TCPTP (unknown origin) assessed as decrease in p-nitrophenol production from pNPP substrate after 30 mins by HTS7000 bioassay reader an...


J Nat Prod 76: 223-9 (2013)


Article DOI: 10.1021/np300694a
BindingDB Entry DOI: 10.7270/Q26W9CF7
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50429856
PNG
(CHEMBL2332435 | Zerumin A)
Show SMILES CC1(C)CCC[C@]2(C)[C@@H](C\C=C(\CC(O)=O)C=O)C(=C)CC[C@@H]12 |r|
Show InChI InChI=1S/C20H30O3/c1-14-6-9-17-19(2,3)10-5-11-20(17,4)16(14)8-7-15(13-21)12-18(22)23/h7,13,16-17H,1,5-6,8-12H2,2-4H3,(H,22,23)/b15-7-/t16-,17-,20+/m0/s1
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n/an/a 1.04E+4n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) assessed as decrease in p-nitrophenol production from pNPP substrate after 30 mins by HTS7000 bioassay reader an...


J Nat Prod 76: 223-9 (2013)


Article DOI: 10.1021/np300694a
BindingDB Entry DOI: 10.7270/Q26W9CF7
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50429855
PNG
(CHEMBL2332436)
Show SMILES CC(=O)C=C[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C |r,w:3.2|
Show InChI InChI=1S/C18H28O/c1-13-7-10-16-17(3,4)11-6-12-18(16,5)15(13)9-8-14(2)19/h8-9,15-16H,1,6-7,10-12H2,2-5H3/t15-,16-,18+/m0/s1
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n/an/a 1.47E+4n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) assessed as decrease in p-nitrophenol production from pNPP substrate after 30 mins by HTS7000 bioassay reader an...


J Nat Prod 76: 223-9 (2013)


Article DOI: 10.1021/np300694a
BindingDB Entry DOI: 10.7270/Q26W9CF7
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM50429859
PNG
(4,10-Epizedoarondiol | CHEMBL2332880)
Show SMILES [#6]\[#6](-[#6])=[#6]-1/[#6]-[#6@H]2-[#6@@H](-[#6]-[#6][C@@]2([#6])[#8])[C@@]([#6])([#8])[#6]-[#6]-1=O |r|
Show InChI InChI=1S/C15H24O3/c1-9(2)10-7-12-11(5-6-14(12,3)17)15(4,18)8-13(10)16/h11-12,17-18H,5-8H2,1-4H3/t11-,12+,14-,15+/m1/s1
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n/an/a 1.57E+4n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of TCPTP (unknown origin) assessed as decrease in p-nitrophenol production from pNPP substrate after 30 mins by HTS7000 bioassay reader an...


J Nat Prod 76: 223-9 (2013)


Article DOI: 10.1021/np300694a
BindingDB Entry DOI: 10.7270/Q26W9CF7
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM50429858
PNG
(CHEMBL2332430 | Procurcumenol)
Show SMILES [#6]\[#6](-[#6])=[#6]-1/[#6]-[#6@H]2-[#6@@H](-[#6]-[#6][C@]2([#6])[#8])-[#6](-[#6])=[#6]-[#6]-1=O |r,c:14|
Show InChI InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h7,11,13,17H,5-6,8H2,1-4H3/t11-,13-,15-/m0/s1
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n/an/a 2.68E+4n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of TCPTP (unknown origin) assessed as decrease in p-nitrophenol production from pNPP substrate after 30 mins by HTS7000 bioassay reader an...


J Nat Prod 76: 223-9 (2013)


Article DOI: 10.1021/np300694a
BindingDB Entry DOI: 10.7270/Q26W9CF7
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50429859
PNG
(4,10-Epizedoarondiol | CHEMBL2332880)
Show SMILES [#6]\[#6](-[#6])=[#6]-1/[#6]-[#6@H]2-[#6@@H](-[#6]-[#6][C@@]2([#6])[#8])[C@@]([#6])([#8])[#6]-[#6]-1=O |r|
Show InChI InChI=1S/C15H24O3/c1-9(2)10-7-12-11(5-6-14(12,3)17)15(4,18)8-13(10)16/h11-12,17-18H,5-8H2,1-4H3/t11-,12+,14-,15+/m1/s1
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n/an/a 3.51E+4n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) assessed as decrease in p-nitrophenol production from pNPP substrate after 30 mins by HTS7000 bioassay reader an...


J Nat Prod 76: 223-9 (2013)


Article DOI: 10.1021/np300694a
BindingDB Entry DOI: 10.7270/Q26W9CF7
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50429860
PNG
(CHEMBL2332439 | Heyneanones C)
Show SMILES [#6]\[#6](-[#6])=[#6]-1/[#6]-[#6@@H](-[#8])[C@@]([#6])([#8])[#6]-[#6]-[#6@@H](-[#8])-[#6](-[#6])=[#6]-[#6]-1=O |r,w:16.16|
Show InChI InChI=1S/C15H24O4/c1-9(2)11-8-14(18)15(4,19)6-5-12(16)10(3)7-13(11)17/h7,12,14,16,18-19H,5-6,8H2,1-4H3/t12-,14-,15+/m1/s1
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n/an/a 3.52E+4n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) assessed as decrease in p-nitrophenol production from pNPP substrate after 30 mins by HTS7000 bioassay reader an...


J Nat Prod 76: 223-9 (2013)


Article DOI: 10.1021/np300694a
BindingDB Entry DOI: 10.7270/Q26W9CF7
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50429857
PNG
(Aerugidiol | CHEMBL2332431)
Show SMILES [#6]\[#6](-[#6])=[#6]-1/[#6]-[#6@@H]2[C@@]([#6])([#8])[#6]-[#6][C@]2([#8])[#6](-[#6])=[#6]-[#6]-1=O |r,c:15|
Show InChI InChI=1S/C15H22O3/c1-9(2)11-8-13-14(4,17)5-6-15(13,18)10(3)7-12(11)16/h7,13,17-18H,5-6,8H2,1-4H3/t13-,14+,15+/m1/s1
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n/an/a 3.57E+4n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) assessed as decrease in p-nitrophenol production from pNPP substrate after 30 mins by HTS7000 bioassay reader an...


J Nat Prod 76: 223-9 (2013)


Article DOI: 10.1021/np300694a
BindingDB Entry DOI: 10.7270/Q26W9CF7
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM50429860
PNG
(CHEMBL2332439 | Heyneanones C)
Show SMILES [#6]\[#6](-[#6])=[#6]-1/[#6]-[#6@@H](-[#8])[C@@]([#6])([#8])[#6]-[#6]-[#6@@H](-[#8])-[#6](-[#6])=[#6]-[#6]-1=O |r,w:16.16|
Show InChI InChI=1S/C15H24O4/c1-9(2)11-8-14(18)15(4,19)6-5-12(16)10(3)7-13(11)17/h7,12,14,16,18-19H,5-6,8H2,1-4H3/t12-,14-,15+/m1/s1
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n/an/a 3.67E+4n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of TCPTP (unknown origin) assessed as decrease in p-nitrophenol production from pNPP substrate after 30 mins by HTS7000 bioassay reader an...


J Nat Prod 76: 223-9 (2013)


Article DOI: 10.1021/np300694a
BindingDB Entry DOI: 10.7270/Q26W9CF7
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50429861
PNG
(CHEMBL2332437 | Heyneanone A)
Show SMILES [#6]\[#6](-[#6])=[#6]-1/[#6]-[#6@@H](-[#8])[C@@]([#6])([#8])[#6]-[#6]-[#6@H](-[#8])-[#6](-[#6])=[#6]-[#6]-1=O |r,w:16.16|
Show InChI InChI=1S/C15H24O4/c1-9(2)11-8-14(18)15(4,19)6-5-12(16)10(3)7-13(11)17/h7,12,14,16,18-19H,5-6,8H2,1-4H3/t12-,14+,15-/m0/s1
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n/an/a 4.25E+4n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) assessed as decrease in p-nitrophenol production from pNPP substrate after 30 mins by HTS7000 bioassay reader an...


J Nat Prod 76: 223-9 (2013)


Article DOI: 10.1021/np300694a
BindingDB Entry DOI: 10.7270/Q26W9CF7
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50429858
PNG
(CHEMBL2332430 | Procurcumenol)
Show SMILES [#6]\[#6](-[#6])=[#6]-1/[#6]-[#6@H]2-[#6@@H](-[#6]-[#6][C@]2([#6])[#8])-[#6](-[#6])=[#6]-[#6]-1=O |r,c:14|
Show InChI InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h7,11,13,17H,5-6,8H2,1-4H3/t11-,13-,15-/m0/s1
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n/an/a 4.56E+4n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) assessed as decrease in p-nitrophenol production from pNPP substrate after 30 mins by HTS7000 bioassay reader an...


J Nat Prod 76: 223-9 (2013)


Article DOI: 10.1021/np300694a
BindingDB Entry DOI: 10.7270/Q26W9CF7
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM50429857
PNG
(Aerugidiol | CHEMBL2332431)
Show SMILES [#6]\[#6](-[#6])=[#6]-1/[#6]-[#6@@H]2[C@@]([#6])([#8])[#6]-[#6][C@]2([#8])[#6](-[#6])=[#6]-[#6]-1=O |r,c:15|
Show InChI InChI=1S/C15H22O3/c1-9(2)11-8-13-14(4,17)5-6-15(13,18)10(3)7-12(11)16/h7,13,17-18H,5-6,8H2,1-4H3/t13-,14+,15+/m1/s1
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n/an/a 4.59E+4n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of TCPTP (unknown origin) assessed as decrease in p-nitrophenol production from pNPP substrate after 30 mins by HTS7000 bioassay reader an...


J Nat Prod 76: 223-9 (2013)


Article DOI: 10.1021/np300694a
BindingDB Entry DOI: 10.7270/Q26W9CF7
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM50429861
PNG
(CHEMBL2332437 | Heyneanone A)
Show SMILES [#6]\[#6](-[#6])=[#6]-1/[#6]-[#6@@H](-[#8])[C@@]([#6])([#8])[#6]-[#6]-[#6@H](-[#8])-[#6](-[#6])=[#6]-[#6]-1=O |r,w:16.16|
Show InChI InChI=1S/C15H24O4/c1-9(2)11-8-14(18)15(4,19)6-5-12(16)10(3)7-13(11)17/h7,12,14,16,18-19H,5-6,8H2,1-4H3/t12-,14+,15-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 6.20E+4n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of TCPTP (unknown origin) assessed as decrease in p-nitrophenol production from pNPP substrate after 30 mins by HTS7000 bioassay reader an...


J Nat Prod 76: 223-9 (2013)


Article DOI: 10.1021/np300694a
BindingDB Entry DOI: 10.7270/Q26W9CF7
More data for this
Ligand-Target Pair