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15 molecules are shown

Compile data set for download or QSAR
Wt: 670.6
BDBM13505
Wt: 524.6
BDBM13506
Wt: 581.6
BDBM13475
Wt: 524.6
BDBM13496
Wt: 552.6
BDBM13498
Wt: 602.6
BDBM13499
Wt: 510.5
BDBM13500
Wt: 603.6
BDBM13501
Wt: 528.5
BDBM50189677
Wt: 524.6
BDBM50189681
Wt: 524.6
BDBM50189685
Wt: 509.5
BDBM50189642
Wt: 535.5
BDBM50189649
Wt: 540.6
BDBM50189658
Wt: 540.6
BDBM50189660

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 hits for monomerid = 13505,13506,13475,13496,13498,13499,13500,13501,50189677,50189681,50189685,50189642,50189649,50189658,50189660   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13475
PNG
(Isothiazolidinone (IZD) deriv. 4 | N-[(1S)-1-(1H-1...)
Show SMILES CN1CCOc2cc(ccc12)S(=O)(=O)N[C@@H](Cc1ccc(cc1)[C@@H]1CC(=O)NS1(=O)=O)c1nc2ccccc2[nH]1
Show InChI InChI=1S/C27H27N5O6S2/c1-32-12-13-38-24-15-19(10-11-23(24)32)39(34,35)30-22(27-28-20-4-2-3-5-21(20)29-27)14-17-6-8-18(9-7-17)25-16-26(33)31-40(25,36)37/h2-11,15,22,25,30H,12-14,16H2,1H3,(H,28,29)(H,31,33)/t22-,25-/m0/s1
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n/an/a 59n/an/an/an/a7.022



Incyte Corporation



Assay Description
The activity of PTP1B enzyme was assayed with 4-nitrophenyl phosphate (pNPP) as substrate. Rate of formation of the phenolate ion was monitored at 41...


J Biol Chem 281: 38013-21 (2006)


Article DOI: 10.1074/jbc.M607913200
BindingDB Entry DOI: 10.7270/Q2JW8C4X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50189685
PNG
(CHEMBL377476 | N-{1-(1H-benzoimidazol-2-yl)-2-[4-(...)
Show SMILES Cc1ccccc1S(=O)(=O)NC(Cc1ccc(cc1)C1CC(=O)NS1(=O)=O)c1nc2ccccc2[nH]1
Show InChI InChI=1S/C25H24N4O5S2/c1-16-6-2-5-9-22(16)35(31,32)28-21(25-26-19-7-3-4-8-20(19)27-25)14-17-10-12-18(13-11-17)23-15-24(30)29-36(23,33)34/h2-13,21,23,28H,14-15H2,1H3,(H,26,27)(H,29,30)
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Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of PTP1B by pNPP assay


J Med Chem 49: 3774-89 (2006)


Article DOI: 10.1021/jm0600904
BindingDB Entry DOI: 10.7270/Q2JQ10M8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13498
PNG
(Isothiazolidinone (IZD) deriv. 34 | N-[(1S)-1-(1H-...)
Show SMILES CC(C)c1ccc(cc1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)C1CC(=O)NS1(=O)=O)c1nc2ccccc2[nH]1
Show InChI InChI=1S/C27H28N4O5S2/c1-17(2)19-11-13-21(14-12-19)37(33,34)30-24(27-28-22-5-3-4-6-23(22)29-27)15-18-7-9-20(10-8-18)25-16-26(32)31-38(25,35)36/h3-14,17,24-25,30H,15-16H2,1-2H3,(H,28,29)(H,31,32)/t24-,25?/m0/s1
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n/an/a 100n/an/an/an/an/an/a



Incyte Corporation



Assay Description
The activity of PTP1B enzyme was assayed with 4-nitrophenyl phosphate (pNPP) as substrate. Rate of formation of the phenolate ion was monitored at 41...


J Biol Chem 281: 38013-21 (2006)


Article DOI: 10.1074/jbc.M607913200
BindingDB Entry DOI: 10.7270/Q2JW8C4X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13499
PNG
(Isothiazolidinone (IZD) deriv. 35 | N-[(1S)-1-(1H-...)
Show SMILES O=C1CC(c2ccc(C[C@H](NS(=O)(=O)c3cccc(Oc4ccccc4)c3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
Show InChI InChI=1S/C30H26N4O6S2/c35-29-19-28(42(38,39)34-29)21-15-13-20(14-16-21)17-27(30-31-25-11-4-5-12-26(25)32-30)33-41(36,37)24-10-6-9-23(18-24)40-22-7-2-1-3-8-22/h1-16,18,27-28,33H,17,19H2,(H,31,32)(H,34,35)/t27-,28?/m0/s1
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Incyte Corporation



Assay Description
The activity of PTP1B enzyme was assayed with 4-nitrophenyl phosphate (pNPP) as substrate. Rate of formation of the phenolate ion was monitored at 41...


J Biol Chem 281: 38013-21 (2006)


Article DOI: 10.1074/jbc.M607913200
BindingDB Entry DOI: 10.7270/Q2JW8C4X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13500
PNG
(Isothiazolidinone (IZD) deriv. 36 | N-[(1S)-1-(1H-...)
Show SMILES O=C1CC(c2ccc(C[C@H](NS(=O)(=O)c3ccccc3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
Show InChI InChI=1S/C24H22N4O5S2/c29-23-15-22(35(32,33)28-23)17-12-10-16(11-13-17)14-21(24-25-19-8-4-5-9-20(19)26-24)27-34(30,31)18-6-2-1-3-7-18/h1-13,21-22,27H,14-15H2,(H,25,26)(H,28,29)/t21-,22?/m0/s1
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Incyte Corporation



Assay Description
The activity of PTP1B enzyme was assayed with 4-nitrophenyl phosphate (pNPP) as substrate. Rate of formation of the phenolate ion was monitored at 41...


J Biol Chem 281: 38013-21 (2006)


Article DOI: 10.1074/jbc.M607913200
BindingDB Entry DOI: 10.7270/Q2JW8C4X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13501
PNG
(Isothiazolidinone (IZD) deriv. 37 | N-[(1S)-1-(1H-...)
Show SMILES O=C1CC(c2ccc(C[C@H](NS(=O)(=O)c3ccc(Oc4ccncc4)cc3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
Show InChI InChI=1S/C29H25N5O6S2/c35-28-18-27(42(38,39)34-28)20-7-5-19(6-8-20)17-26(29-31-24-3-1-2-4-25(24)32-29)33-41(36,37)23-11-9-21(10-12-23)40-22-13-15-30-16-14-22/h1-16,26-27,33H,17-18H2,(H,31,32)(H,34,35)/t26-,27?/m0/s1
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Incyte Corporation



Assay Description
The activity of PTP1B enzyme was assayed with 4-nitrophenyl phosphate (pNPP) as substrate. Rate of formation of the phenolate ion was monitored at 41...


J Biol Chem 281: 38013-21 (2006)


Article DOI: 10.1074/jbc.M607913200
BindingDB Entry DOI: 10.7270/Q2JW8C4X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13505
PNG
(Isothiazolidinone (IZD) deriv. 41 | N-[(1S)-1-(1H-...)
Show SMILES FC(F)(F)c1ccc(Oc2cccc(c2)S(=O)(=O)N[C@@H](Cc2ccc(cc2)C2CC(=O)NS2(=O)=O)c2nc3ccccc3[nH]2)cc1
Show InChI InChI=1S/C31H25F3N4O6S2/c32-31(33,34)21-12-14-22(15-13-21)44-23-4-3-5-24(17-23)45(40,41)37-27(30-35-25-6-1-2-7-26(25)36-30)16-19-8-10-20(11-9-19)28-18-29(39)38-46(28,42)43/h1-15,17,27-28,37H,16,18H2,(H,35,36)(H,38,39)/t27-,28?/m0/s1
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Incyte Corporation



Assay Description
The activity of PTP1B enzyme was assayed with 4-nitrophenyl phosphate (pNPP) as substrate. Rate of formation of the phenolate ion was monitored at 41...


J Biol Chem 281: 38013-21 (2006)


Article DOI: 10.1074/jbc.M607913200
BindingDB Entry DOI: 10.7270/Q2JW8C4X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13506
PNG
(Isothiazolidinone (IZD) deriv. 42 | N-[(1S)-1-(1H-...)
Show SMILES Cc1ccccc1S(=O)(=O)N[C@@H](Cc1ccc(cc1)C1CC(=O)NS1(=O)=O)c1nc2ccccc2[nH]1
Show InChI InChI=1S/C25H24N4O5S2/c1-16-6-2-5-9-22(16)35(31,32)28-21(25-26-19-7-3-4-8-20(19)27-25)14-17-10-12-18(13-11-17)23-15-24(30)29-36(23,33)34/h2-13,21,23,28H,14-15H2,1H3,(H,26,27)(H,29,30)/t21-,23?/m0/s1
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Incyte Corporation



Assay Description
The activity of PTP1B enzyme was assayed with 4-nitrophenyl phosphate (pNPP) as substrate. Rate of formation of the phenolate ion was monitored at 41...


J Biol Chem 281: 38013-21 (2006)


Article DOI: 10.1074/jbc.M607913200
BindingDB Entry DOI: 10.7270/Q2JW8C4X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50189642
PNG
(CHEMBL210836 | N-(1S)-1-(1H-benzimidazol-2yl)-2-4-...)
Show SMILES O=C1C[C@@H](c2ccc(C[C@H](NS(=O)(=O)c3ccccc3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)[N-]1
Show InChI InChI=1S/C24H22N4O5S2/c29-23-15-22(35(32,33)28-23)17-12-10-16(11-13-17)14-21(24-25-19-8-4-5-9-20(19)26-24)27-34(30,31)18-6-2-1-3-7-18/h1-13,21-22,27H,14-15H2,(H2,25,26,28,29)/p-1/t21-,22-/m0/s1
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n/an/a 32n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of PTP1B by pNPP assay


J Med Chem 49: 3774-89 (2006)


Article DOI: 10.1021/jm0600904
BindingDB Entry DOI: 10.7270/Q2JQ10M8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50189649
PNG
(CHEMBL212260 | N-{1-(1H-benzoimidazol-2-yl)-2-[4-(...)
Show SMILES O=C1CC(c2ccc(CC(NS(=O)(=O)c3ccccc3C#N)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
Show InChI InChI=1S/C25H21N5O5S2/c26-15-18-5-1-4-8-22(18)36(32,33)29-21(25-27-19-6-2-3-7-20(19)28-25)13-16-9-11-17(12-10-16)23-14-24(31)30-37(23,34)35/h1-12,21,23,29H,13-14H2,(H,27,28)(H,30,31)
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n/an/a 45n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of PTP1B by pNPP assay


J Med Chem 49: 3774-89 (2006)


Article DOI: 10.1021/jm0600904
BindingDB Entry DOI: 10.7270/Q2JQ10M8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50189660
PNG
(CHEMBL211171 | N-{1-(1H-benzoimidazol-2-yl)-2-[4-(...)
Show SMILES COc1ccc(cc1)S(=O)(=O)NC(Cc1ccc(cc1)C1CC(=O)NS1(=O)=O)c1nc2ccccc2[nH]1
Show InChI InChI=1S/C25H24N4O6S2/c1-35-18-10-12-19(13-11-18)36(31,32)28-22(25-26-20-4-2-3-5-21(20)27-25)14-16-6-8-17(9-7-16)23-15-24(30)29-37(23,33)34/h2-13,22-23,28H,14-15H2,1H3,(H,26,27)(H,29,30)
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n/an/a 94n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of PTP1B by pNPP assay


J Med Chem 49: 3774-89 (2006)


Article DOI: 10.1021/jm0600904
BindingDB Entry DOI: 10.7270/Q2JQ10M8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50189658
PNG
(CHEMBL377735 | N-{1-(1H-benzoimidazol-2-yl)-2-[4-(...)
Show SMILES COc1cccc(c1)S(=O)(=O)NC(Cc1ccc(cc1)C1CC(=O)NS1(=O)=O)c1nc2ccccc2[nH]1
Show InChI InChI=1S/C25H24N4O6S2/c1-35-18-5-4-6-19(14-18)36(31,32)28-22(25-26-20-7-2-3-8-21(20)27-25)13-16-9-11-17(12-10-16)23-15-24(30)29-37(23,33)34/h2-12,14,22-23,28H,13,15H2,1H3,(H,26,27)(H,29,30)
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n/an/a 48n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of PTP1B by pNPP assay


J Med Chem 49: 3774-89 (2006)


Article DOI: 10.1021/jm0600904
BindingDB Entry DOI: 10.7270/Q2JQ10M8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50189677
PNG
(CHEMBL380164 | N-{1-(1H-benzoimidazol-2-yl)-2-[4-(...)
Show SMILES Fc1ccc(cc1)S(=O)(=O)NC(Cc1ccc(cc1)C1CC(=O)NS1(=O)=O)c1nc2ccccc2[nH]1
Show InChI InChI=1S/C24H21FN4O5S2/c25-17-9-11-18(12-10-17)35(31,32)28-21(24-26-19-3-1-2-4-20(19)27-24)13-15-5-7-16(8-6-15)22-14-23(30)29-36(22,33)34/h1-12,21-22,28H,13-14H2,(H,26,27)(H,29,30)
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Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of PTP1B by pNPP assay


J Med Chem 49: 3774-89 (2006)


Article DOI: 10.1021/jm0600904
BindingDB Entry DOI: 10.7270/Q2JQ10M8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50189681
PNG
(CHEMBL208985 | N-{1-(1H-benzoimidazol-2-yl)-2-[4-(...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(Cc1ccc(cc1)C1CC(=O)NS1(=O)=O)c1nc2ccccc2[nH]1
Show InChI InChI=1S/C25H24N4O5S2/c1-16-6-12-19(13-7-16)35(31,32)28-22(25-26-20-4-2-3-5-21(20)27-25)14-17-8-10-18(11-9-17)23-15-24(30)29-36(23,33)34/h2-13,22-23,28H,14-15H2,1H3,(H,26,27)(H,29,30)
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Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of PTP1B by pNPP assay


J Med Chem 49: 3774-89 (2006)


Article DOI: 10.1021/jm0600904
BindingDB Entry DOI: 10.7270/Q2JQ10M8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13496
PNG
(Isothiazolidinone (IZD) deriv. 32 | N-[(1S)-1-(1H-...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)C1CC(=O)NS1(=O)=O)c1nc2ccccc2[nH]1
Show InChI InChI=1S/C25H24N4O5S2/c1-16-6-12-19(13-7-16)35(31,32)28-22(25-26-20-4-2-3-5-21(20)27-25)14-17-8-10-18(11-9-17)23-15-24(30)29-36(23,33)34/h2-13,22-23,28H,14-15H2,1H3,(H,26,27)(H,29,30)/t22-,23?/m0/s1
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Incyte Corporation



Assay Description
The activity of PTP1B enzyme was assayed with 4-nitrophenyl phosphate (pNPP) as substrate. Rate of formation of the phenolate ion was monitored at 41...


J Biol Chem 281: 38013-21 (2006)


Article DOI: 10.1074/jbc.M607913200
BindingDB Entry DOI: 10.7270/Q2JW8C4X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)