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Compile Data Set for Download or QSAR

Found 23 hits with Last Name = 'ahmed' and Initial = 'v'   
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))
BDBM50243238
PNG
(({2-Bromo-4-[40-bromo-30-(difluorosulfamoylmethyl)...)
Show SMILES NS(=O)(=O)C(F)(F)c1cc(ccc1Br)-c1ccc(CSCc2ccc(c(Br)c2)C(F)(F)P([O-])([O-])=O)cc1
Show InChI InChI=1S/C22H18Br2F4NO5PS2/c23-19-8-6-16(10-18(19)22(27,28)37(29,33)34)15-4-1-13(2-5-15)11-36-12-14-3-7-17(20(24)9-14)21(25,26)35(30,31)32/h1-10H,11-12H2,(H2,29,33,34)(H2,30,31,32)/p-2
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24n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells


Bioorg Med Chem 16: 6764-77 (2008)


Article DOI: 10.1016/j.bmc.2008.05.062
BindingDB Entry DOI: 10.7270/Q2930V2P
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50243240
PNG
((3-((R)-2-((S)-2-((S)-2-((S)-2-((S)-2-amino-3-carb...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](Cc1cccc(c1)C(F)(F)P([O-])([O-])=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(O)=O)C(N)=O
Show InChI InChI=1S/C32H46F2N7O15P/c1-14(2)9-20(26(36)48)39-30(52)21(11-16-5-4-6-17(10-16)32(33,34)57(54,55)56)41-29(51)19(7-8-23(42)43)38-31(53)22(13-25(46)47)40-27(49)15(3)37-28(50)18(35)12-24(44)45/h4-6,10,14-15,18-22H,7-9,11-13,35H2,1-3H3,(H2,36,48)(H,37,50)(H,38,53)(H,39,52)(H,40,49)(H,41,51)(H,42,43)(H,44,45)(H,46,47)(H2,54,55,56)/p-2/t15-,18-,19-,20-,21+,22-/m0/s1
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24n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells


Bioorg Med Chem 16: 6764-77 (2008)


Article DOI: 10.1016/j.bmc.2008.05.062
BindingDB Entry DOI: 10.7270/Q2930V2P
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50243239
PNG
({2-Bromo-4-[40-bromo-30-(difluorosulfamoylmethyl)b...)
Show SMILES NS(=O)(=O)C(F)(F)c1cc(ccc1Br)-c1ccc(CSCc2ccc(c(Br)c2)C(F)(F)S([O-])(=O)=O)cc1
Show InChI InChI=1S/C22H17Br2F4NO5S3/c23-19-8-6-16(10-18(19)21(25,26)36(29,30)31)15-4-1-13(2-5-15)11-35-12-14-3-7-17(20(24)9-14)22(27,28)37(32,33)34/h1-10H,11-12H2,(H2,29,30,31)(H,32,33,34)/p-1
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3.30E+3n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells


Bioorg Med Chem 16: 6764-77 (2008)


Article DOI: 10.1016/j.bmc.2008.05.062
BindingDB Entry DOI: 10.7270/Q2930V2P
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 22


(Homo sapiens (Human))
BDBM50334193
PNG
(CHEMBL1645419)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCSN=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(N)=O
Show InChI InChI=1S/C65H109N23O26S/c1-9-29(4)49(86-61(111)40(24-28(2)3)83-55(105)35(13-11-22-73-65(70)71)77-51(101)30(5)75-33(8)90)62(112)82-38(16-19-47(97)98)57(107)85-42(26-48(99)100)60(110)84-41(25-43(66)91)59(109)80-37(15-18-46(95)96)56(106)81-39(20-23-115-88-114)58(108)87-50(32(7)89)63(113)76-31(6)52(102)78-34(12-10-21-72-64(68)69)54(104)79-36(14-17-45(93)94)53(103)74-27-44(67)92/h28-32,34-42,49-50,89H,9-27H2,1-8H3,(H2,66,91)(H2,67,92)(H,74,103)(H,75,90)(H,76,113)(H,77,101)(H,78,102)(H,79,104)(H,80,109)(H,81,106)(H,82,112)(H,83,105)(H,84,110)(H,85,107)(H,86,111)(H,87,108)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H4,68,69,72)(H4,70,71,73)/t29-,30-,31-,32+,34-,35-,36-,37-,38-,39-,40-,41-,42-,49-,50-/m0/s1
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7.00E+3n/an/an/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Oxidative inactivation of lymphoid tyrosine phosphatase by DiFMUP assay


Bioorg Med Chem Lett 21: 285-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.025
BindingDB Entry DOI: 10.7270/Q2Q81DBQ
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50243237
PNG
([2-Bromo-4-(40-bromo-30-sulfamoylbiphenyl-4-ylmeth...)
Show SMILES NS(=O)(=O)c1cc(ccc1Br)-c1ccc(CSCc2ccc(CS([O-])(=O)=O)c(Br)c2)cc1
Show InChI InChI=1S/C21H19Br2NO5S3/c22-19-8-7-17(10-21(19)32(24,28)29)16-4-1-14(2-5-16)11-30-12-15-3-6-18(20(23)9-15)13-31(25,26)27/h1-10H,11-13H2,(H2,24,28,29)(H,25,26,27)/p-1
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1.03E+4n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells


Bioorg Med Chem 16: 6764-77 (2008)


Article DOI: 10.1016/j.bmc.2008.05.062
BindingDB Entry DOI: 10.7270/Q2930V2P
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50243236
PNG
([2-Bromo-4-(40-bromo-30-sulfamoylbiphenyl-4-ylmeth...)
Show SMILES NS(=O)(=O)c1cc(ccc1Br)-c1ccc(CSCc2ccc(c(Br)c2)C(F)(F)S([O-])(=O)=O)cc1
Show InChI InChI=1S/C21H17Br2F2NO5S3/c22-18-8-6-16(10-20(18)33(26,27)28)15-4-1-13(2-5-15)11-32-12-14-3-7-17(19(23)9-14)21(24,25)34(29,30)31/h1-10H,11-12H2,(H2,26,27,28)(H,29,30,31)/p-1
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1.06E+4n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells


Bioorg Med Chem 16: 6764-77 (2008)


Article DOI: 10.1016/j.bmc.2008.05.062
BindingDB Entry DOI: 10.7270/Q2930V2P
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM50223216
PNG
(CHEMBL3348562)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(F)(F)C3N=NN=N3)[C@@H]1CCC2=O
Show InChI InChI=1S/C20H22F2N4O/c1-19-9-8-14-13-5-3-12(20(21,22)18-23-25-26-24-18)10-11(13)2-4-15(14)16(19)6-7-17(19)27/h3,5,10,14-16,18H,2,4,6-9H2,1H3/t14-,15-,16+,19+/m1/s1
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1.60E+4n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibitory activity against steroid sulfatase (STS)


Bioorg Med Chem Lett 14: 151-5 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.089
BindingDB Entry DOI: 10.7270/Q28K79NV
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM50366887
PNG
(CHEMBL1627329)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(F)(F)S(O)(=O)=O)[C@@H]1CCC2C=O
Show InChI InChI=1S/C20H24F2O4S/c1-19-9-8-16-15-6-3-13(20(21,22)27(24,25)26)10-12(15)2-5-17(16)18(19)7-4-14(19)11-23/h3,6,10-11,14,16-18H,2,4-5,7-9H2,1H3,(H,24,25,26)/t14?,16-,17-,18+,19-/m1/s1
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3.70E+4n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibitory activity against steroid sulfatase (STS)


Bioorg Med Chem Lett 14: 151-5 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.089
BindingDB Entry DOI: 10.7270/Q28K79NV
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM50366886
PNG
(CHEMBL1628110)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(F)(F)S(O)(=O)=O)[C@@H]1CCC2=O
Show InChI InChI=1S/C19H22F2O4S/c1-18-9-8-14-13-5-3-12(19(20,21)26(23,24)25)10-11(13)2-4-15(14)16(18)6-7-17(18)22/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,23,24,25)/t14-,15-,16+,18+/m1/s1
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5.70E+4n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Competitive inhibitory activity against steroid sulfatase (STS)


Bioorg Med Chem Lett 14: 151-5 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.089
BindingDB Entry DOI: 10.7270/Q28K79NV
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM50366524
PNG
(ESTRONE | ESTROPIPATE | Estrone 3-sulfate | Estron...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(O)(=O)=O)ccc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1
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6.00E+4n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibitory activity against steroid sulfatase (STS) desulfation of 4-MUS


Bioorg Med Chem Lett 14: 151-5 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.089
BindingDB Entry DOI: 10.7270/Q28K79NV
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM50366888
PNG
(CHEMBL1627836)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(Cc5nnn[nH]5)ccc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C20H24N4O/c1-20-9-8-15-14-4-2-12(11-19-21-23-24-22-19)10-13(14)3-5-16(15)17(20)6-7-18(20)25/h2,4,10,15-17H,3,5-9,11H2,1H3,(H,21,22,23,24)/t15-,16-,17+,20+/m1/s1
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7.27E+4n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibitory activity against steroid sulfatase (STS)


Bioorg Med Chem Lett 14: 151-5 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.089
BindingDB Entry DOI: 10.7270/Q28K79NV
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM50366885
PNG
(CHEMBL1628114)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(CS(O)(=O)=O)ccc34)[C@@H]1CCC2C=O
Show InChI InChI=1S/C20H26O4S/c1-20-9-8-17-16-5-2-13(12-25(22,23)24)10-14(16)3-6-18(17)19(20)7-4-15(20)11-21/h2,5,10-11,15,17-19H,3-4,6-9,12H2,1H3,(H,22,23,24)/t15?,17-,18-,19+,20-/m1/s1
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1.40E+5n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibitory activity against steroid sulfatase (STS)


Bioorg Med Chem Lett 14: 151-5 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.089
BindingDB Entry DOI: 10.7270/Q28K79NV
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM50366884
PNG
(CHEMBL1628109)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(CS(O)(=O)=O)ccc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C19H24O4S/c1-19-9-8-15-14-4-2-12(11-24(21,22)23)10-13(14)3-5-16(15)17(19)6-7-18(19)20/h2,4,10,15-17H,3,5-9,11H2,1H3,(H,21,22,23)/t15-,16-,17+,19+/m1/s1
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1.40E+5n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibitory activity against steroid sulfatase (STS)


Bioorg Med Chem Lett 14: 151-5 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.089
BindingDB Entry DOI: 10.7270/Q28K79NV
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM50366884
PNG
(CHEMBL1628109)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(CS(O)(=O)=O)ccc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C19H24O4S/c1-19-9-8-15-14-4-2-12(11-24(21,22)23)10-13(14)3-5-16(15)17(19)6-7-18(19)20/h2,4,10,15-17H,3,5-9,11H2,1H3,(H,21,22,23)/t15-,16-,17+,19+/m1/s1
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6.00E+5n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibitory activity against steroid sulfatase (STS) using methodology of Li et al.


Bioorg Med Chem Lett 14: 151-5 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.089
BindingDB Entry DOI: 10.7270/Q28K79NV
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50243184
PNG
({[2-Bromo-4-(40-bromo-30-sulfamoylbiphenyl-4-ylmet...)
Show SMILES NS(=O)(=O)c1cc(ccc1Br)-c1ccc(CSCc2ccc(c(Br)c2)C(F)(F)P([O-])([O-])=O)cc1
Show InChI InChI=1S/C21H18Br2F2NO5PS2/c22-18-8-6-16(10-20(18)34(26,30)31)15-4-1-13(2-5-15)11-33-12-14-3-7-17(19(23)9-14)21(24,25)32(27,28)29/h1-10H,11-12H2,(H2,26,30,31)(H2,27,28,29)/p-2
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n/an/a 6n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells


Bioorg Med Chem 16: 6764-77 (2008)


Article DOI: 10.1016/j.bmc.2008.05.062
BindingDB Entry DOI: 10.7270/Q2930V2P
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50243238
PNG
(({2-Bromo-4-[40-bromo-30-(difluorosulfamoylmethyl)...)
Show SMILES NS(=O)(=O)C(F)(F)c1cc(ccc1Br)-c1ccc(CSCc2ccc(c(Br)c2)C(F)(F)P([O-])([O-])=O)cc1
Show InChI InChI=1S/C22H18Br2F4NO5PS2/c23-19-8-6-16(10-18(19)22(27,28)37(29,33)34)15-4-1-13(2-5-15)11-36-12-14-3-7-17(20(24)9-14)21(25,26)35(30,31)32/h1-10H,11-12H2,(H2,29,33,34)(H2,30,31,32)/p-2
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n/an/a 30n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells


Bioorg Med Chem 16: 6764-77 (2008)


Article DOI: 10.1016/j.bmc.2008.05.062
BindingDB Entry DOI: 10.7270/Q2930V2P
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50243239
PNG
({2-Bromo-4-[40-bromo-30-(difluorosulfamoylmethyl)b...)
Show SMILES NS(=O)(=O)C(F)(F)c1cc(ccc1Br)-c1ccc(CSCc2ccc(c(Br)c2)C(F)(F)S([O-])(=O)=O)cc1
Show InChI InChI=1S/C22H17Br2F4NO5S3/c23-19-8-6-16(10-18(19)21(25,26)36(29,30)31)15-4-1-13(2-5-15)11-35-12-14-3-7-17(20(24)9-14)22(27,28)37(32,33)34/h1-10H,11-12H2,(H2,29,30,31)(H,32,33,34)/p-1
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n/an/a 6.00E+3n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells


Bioorg Med Chem 16: 6764-77 (2008)


Article DOI: 10.1016/j.bmc.2008.05.062
BindingDB Entry DOI: 10.7270/Q2930V2P
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50243241
PNG
(CID44560696 | PTP1B inhibitor 3 | {3-[(2R)-2-[(2S)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](Cc1cccc(c1)C(F)(F)S([O-])(=O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(O)=O)C(N)=O
Show InChI InChI=1S/C32H45F2N7O15S/c1-14(2)9-20(26(36)48)39-30(52)21(11-16-5-4-6-17(10-16)32(33,34)57(54,55)56)41-29(51)19(7-8-23(42)43)38-31(53)22(13-25(46)47)40-27(49)15(3)37-28(50)18(35)12-24(44)45/h4-6,10,14-15,18-22H,7-9,11-13,35H2,1-3H3,(H2,36,48)(H,37,50)(H,38,53)(H,39,52)(H,40,49)(H,41,51)(H,42,43)(H,44,45)(H,46,47)(H,54,55,56)/p-1/t15-,18-,19-,20-,21+,22-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells


Bioorg Med Chem 16: 6764-77 (2008)


Article DOI: 10.1016/j.bmc.2008.05.062
BindingDB Entry DOI: 10.7270/Q2930V2P
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50243236
PNG
([2-Bromo-4-(40-bromo-30-sulfamoylbiphenyl-4-ylmeth...)
Show SMILES NS(=O)(=O)c1cc(ccc1Br)-c1ccc(CSCc2ccc(c(Br)c2)C(F)(F)S([O-])(=O)=O)cc1
Show InChI InChI=1S/C21H17Br2F2NO5S3/c22-18-8-6-16(10-20(18)33(26,27)28)15-4-1-13(2-5-15)11-32-12-14-3-7-17(19(23)9-14)21(24,25)34(29,30)31/h1-10H,11-12H2,(H2,26,27,28)(H,29,30,31)/p-1
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n/an/a 1.30E+4n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells


Bioorg Med Chem 16: 6764-77 (2008)


Article DOI: 10.1016/j.bmc.2008.05.062
BindingDB Entry DOI: 10.7270/Q2930V2P
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50243237
PNG
([2-Bromo-4-(40-bromo-30-sulfamoylbiphenyl-4-ylmeth...)
Show SMILES NS(=O)(=O)c1cc(ccc1Br)-c1ccc(CSCc2ccc(CS([O-])(=O)=O)c(Br)c2)cc1
Show InChI InChI=1S/C21H19Br2NO5S3/c22-19-8-7-17(10-21(19)32(24,28)29)16-4-1-14(2-5-16)11-30-12-15-3-6-18(20(23)9-15)13-31(25,26)27/h1-10H,11-13H2,(H2,24,28,29)(H,25,26,27)/p-1
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n/an/a 1.90E+4n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells


Bioorg Med Chem 16: 6764-77 (2008)


Article DOI: 10.1016/j.bmc.2008.05.062
BindingDB Entry DOI: 10.7270/Q2930V2P
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50075312
PNG
((Difluoro-naphthalen-2-yl-methyl)-phosphonic acid ...)
Show SMILES OP(O)(=O)C(F)(F)c1ccc2ccccc2c1
Show InChI InChI=1S/C11H9F2O3P/c12-11(13,17(14,15)16)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,14,15,16)
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n/an/a 3.50E+4n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells


Bioorg Med Chem 16: 6764-77 (2008)


Article DOI: 10.1016/j.bmc.2008.05.062
BindingDB Entry DOI: 10.7270/Q2930V2P
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50243311
PNG
((S)-4-((S)-2-((S)-2-((S)-2-amino-3-carboxypropanam...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](Cc1cccc(CS(O)(=O)=O)c1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(O)=O)C(N)=O
Show InChI InChI=1S/C32H47N7O15S/c1-15(2)9-21(27(34)46)37-31(50)22(11-17-5-4-6-18(10-17)14-55(52,53)54)39-30(49)20(7-8-24(40)41)36-32(51)23(13-26(44)45)38-28(47)16(3)35-29(48)19(33)12-25(42)43/h4-6,10,15-16,19-23H,7-9,11-14,33H2,1-3H3,(H2,34,46)(H,35,48)(H,36,51)(H,37,50)(H,38,47)(H,39,49)(H,40,41)(H,42,43)(H,44,45)(H,52,53,54)/t16-,19-,20-,21-,22+,23-/m0/s1
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n/an/a 4.40E+4n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells


Bioorg Med Chem 16: 6764-77 (2008)


Article DOI: 10.1016/j.bmc.2008.05.062
BindingDB Entry DOI: 10.7270/Q2930V2P
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50072598
PNG
(CHEMBL109646 | Sodium; difluoro-naphthalen-2-yl-me...)
Show SMILES [O-]S(=O)(=O)C(F)(F)c1ccc2ccccc2c1
Show InChI InChI=1S/C11H8F2O3S/c12-11(13,17(14,15)16)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,14,15,16)/p-1
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n/an/a 1.75E+5n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells


Bioorg Med Chem 16: 6764-77 (2008)


Article DOI: 10.1016/j.bmc.2008.05.062
BindingDB Entry DOI: 10.7270/Q2930V2P
More data for this
Ligand-Target Pair