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Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with Target = 'Tyrosine-protein phosphatase non-receptor type 1' and Ligand = 'BDBM50133280'   
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))
BDBM50133280
PNG
(5-(3-(3-(3-hydroxy-2-(methoxycarbonyl)phenoxy)prop...)
Show SMILES COC(=O)c1c(O)cccc1OC\C=C\c1cccc(c1)-c1cc(no1)C(O)=O
Show InChI InChI=1S/C21H17NO7/c1-27-21(26)19-16(23)8-3-9-17(19)28-10-4-6-13-5-2-7-14(11-13)18-12-15(20(24)25)22-29-18/h2-9,11-12,23H,10H2,1H3,(H,24,25)/b6-4+
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5.70E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined against protein tyrosine phosphatase PTB1B


J Med Chem 46: 4232-5 (2003)


Article DOI: 10.1021/jm034122o
BindingDB Entry DOI: 10.7270/Q2BP0264
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50133280
PNG
(5-(3-(3-(3-hydroxy-2-(methoxycarbonyl)phenoxy)prop...)
Show SMILES COC(=O)c1c(O)cccc1OC\C=C\c1cccc(c1)-c1cc(no1)C(O)=O
Show InChI InChI=1S/C21H17NO7/c1-27-21(26)19-16(23)8-3-9-17(19)28-10-4-6-13-5-2-7-14(11-13)18-12-15(20(24)25)22-29-18/h2-9,11-12,23H,10H2,1H3,(H,24,25)/b6-4+
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5.70E+3n/an/an/an/an/an/an/an/a



Glenmark Research Center

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


Eur J Med Chem 44: 3147-57 (2009)


Article DOI: 10.1016/j.ejmech.2009.03.009
BindingDB Entry DOI: 10.7270/Q2FJ2GTG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50133280
PNG
(5-(3-(3-(3-hydroxy-2-(methoxycarbonyl)phenoxy)prop...)
Show SMILES COC(=O)c1c(O)cccc1OC\C=C\c1cccc(c1)-c1cc(no1)C(O)=O
Show InChI InChI=1S/C21H17NO7/c1-27-21(26)19-16(23)8-3-9-17(19)28-10-4-6-13-5-2-7-14(11-13)18-12-15(20(24)25)22-29-18/h2-9,11-12,23H,10H2,1H3,(H,24,25)/b6-4+
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5.70E+3n/an/an/an/an/an/an/an/a



Glenmark Research Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B after 30 mins by spectrophotometry


Eur J Med Chem 45: 3709-18 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.020
BindingDB Entry DOI: 10.7270/Q24Q7V6S
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50133280
PNG
(5-(3-(3-(3-hydroxy-2-(methoxycarbonyl)phenoxy)prop...)
Show SMILES COC(=O)c1c(O)cccc1OC\C=C\c1cccc(c1)-c1cc(no1)C(O)=O
Show InChI InChI=1S/C21H17NO7/c1-27-21(26)19-16(23)8-3-9-17(19)28-10-4-6-13-5-2-7-14(11-13)18-12-15(20(24)25)22-29-18/h2-9,11-12,23H,10H2,1H3,(H,24,25)/b6-4+
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Article
5.70E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PTP1B (unknown origin)


Citation and Details

Article DOI: 10.1007/s00044-010-9365-7
BindingDB Entry DOI: 10.7270/Q25D8VRJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50133280
PNG
(5-(3-(3-(3-hydroxy-2-(methoxycarbonyl)phenoxy)prop...)
Show SMILES COC(=O)c1c(O)cccc1OC\C=C\c1cccc(c1)-c1cc(no1)C(O)=O
Show InChI InChI=1S/C21H17NO7/c1-27-21(26)19-16(23)8-3-9-17(19)28-10-4-6-13-5-2-7-14(11-13)18-12-15(20(24)25)22-29-18/h2-9,11-12,23H,10H2,1H3,(H,24,25)/b6-4+
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Article
5.75E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PTP1B (unknown origin)


Citation and Details

Article DOI: 10.1007/s00044-010-9365-7
BindingDB Entry DOI: 10.7270/Q25D8VRJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50133280
PNG
(5-(3-(3-(3-hydroxy-2-(methoxycarbonyl)phenoxy)prop...)
Show SMILES COC(=O)c1c(O)cccc1OC\C=C\c1cccc(c1)-c1cc(no1)C(O)=O
Show InChI InChI=1S/C21H17NO7/c1-27-21(26)19-16(23)8-3-9-17(19)28-10-4-6-13-5-2-7-14(11-13)18-12-15(20(24)25)22-29-18/h2-9,11-12,23H,10H2,1H3,(H,24,25)/b6-4+
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Article
PubMed
6.31E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


J Med Chem 52: 3159-65 (2009)


Article DOI: 10.1021/jm801444x
BindingDB Entry DOI: 10.7270/Q2FF3TM8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50133280
PNG
(5-(3-(3-(3-hydroxy-2-(methoxycarbonyl)phenoxy)prop...)
Show SMILES COC(=O)c1c(O)cccc1OC\C=C\c1cccc(c1)-c1cc(no1)C(O)=O
Show InChI InChI=1S/C21H17NO7/c1-27-21(26)19-16(23)8-3-9-17(19)28-10-4-6-13-5-2-7-14(11-13)18-12-15(20(24)25)22-29-18/h2-9,11-12,23H,10H2,1H3,(H,24,25)/b6-4+
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n/an/a 1.10E+4n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human PTP1B using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins


J Med Chem 61: 8337-8352 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00832
BindingDB Entry DOI: 10.7270/Q2PG1VC9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)