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PubMed code 22341243

Compile data set for download or QSAR
Found 6 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))
BDBM50401043
PNG
(CHEMBL2206342)
Show SMILES CCC(=O)c1c(O)cccc1OCCCNc1ccc(OC)cc1
Show InChI InChI=1S/C19H23NO4/c1-3-16(21)19-17(22)6-4-7-18(19)24-13-5-12-20-14-8-10-15(23-2)11-9-14/h4,6-11,20,22H,3,5,12-13H2,1-2H3
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Article
PubMed
n/an/a 8.30E+3n/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


Bioorg Med Chem 20: 2172-9 (2012)


Article DOI: 10.1016/j.bmc.2011.12.027
BindingDB Entry DOI: 10.7270/Q2T72JKG
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50401044
PNG
(CHEMBL2206341)
Show SMILES CCC(=O)c1c(O)cccc1OCCCNc1ccc(C)cc1
Show InChI InChI=1S/C19H23NO3/c1-3-16(21)19-17(22)6-4-7-18(19)23-13-5-12-20-15-10-8-14(2)9-11-15/h4,6-11,20,22H,3,5,12-13H2,1-2H3
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PubMed
n/an/a 1.25E+4n/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


Bioorg Med Chem 20: 2172-9 (2012)


Article DOI: 10.1016/j.bmc.2011.12.027
BindingDB Entry DOI: 10.7270/Q2T72JKG
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50391109
PNG
(CHEMBL179166 | Sodium orthovanadate (SOV) | Vanada...)
Show SMILES [O-][V]([O-])([O-])=O
Show InChI InChI=1S/4O.V/q;3*-1;
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Article
PubMed
n/an/a 1.52E+4n/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


Bioorg Med Chem 20: 2172-9 (2012)


Article DOI: 10.1016/j.bmc.2011.12.027
BindingDB Entry DOI: 10.7270/Q2T72JKG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50401041
PNG
(CHEMBL2206831)
Show SMILES CCOC(=O)C(CCCOc1cccc(OCCN2CCCC2)c1C(=O)CC)C(=O)OCC
Show InChI InChI=1S/C25H37NO7/c1-4-20(27)23-21(12-9-13-22(23)33-18-16-26-14-7-8-15-26)32-17-10-11-19(24(28)30-5-2)25(29)31-6-3/h9,12-13,19H,4-8,10-11,14-18H2,1-3H3
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PubMed
n/an/a 1.86E+4n/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


Bioorg Med Chem 20: 2172-9 (2012)


Article DOI: 10.1016/j.bmc.2011.12.027
BindingDB Entry DOI: 10.7270/Q2T72JKG
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50401045
PNG
(CHEMBL2206340)
Show SMILES CCCCNCCCOc1cccc(O)c1C(=O)CC
Show InChI InChI=1S/C16H25NO3/c1-3-5-10-17-11-7-12-20-15-9-6-8-14(19)16(15)13(18)4-2/h6,8-9,17,19H,3-5,7,10-12H2,1-2H3
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PubMed
n/an/a 1.92E+4n/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


Bioorg Med Chem 20: 2172-9 (2012)


Article DOI: 10.1016/j.bmc.2011.12.027
BindingDB Entry DOI: 10.7270/Q2T72JKG
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50401042
PNG
(CHEMBL2206347)
Show SMILES CCOC(=O)C(CCCOc1cccc(OCCN(C)C)c1C(=O)CC)C(=O)OCC
Show InChI InChI=1S/C23H35NO7/c1-6-18(25)21-19(12-9-13-20(21)31-16-14-24(4)5)30-15-10-11-17(22(26)28-7-2)23(27)29-8-3/h9,12-13,17H,6-8,10-11,14-16H2,1-5H3
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PubMed
n/an/a 2.04E+4n/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


Bioorg Med Chem 20: 2172-9 (2012)


Article DOI: 10.1016/j.bmc.2011.12.027
BindingDB Entry DOI: 10.7270/Q2T72JKG
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%