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Compile Data Set for Download or QSAR

Found 24 hits from Amherst College   
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


(Homo sapiens (Human))
BDBM50118792
PNG
(2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]P...)
Show SMILES OC(=O)C(=O)Nc1sc2CNCCc2c1C(O)=O
Show InChI InChI=1S/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17)
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230n/an/an/an/an/an/an/an/a



Amherst College

Curated by ChEMBL


Assay Description
Inhibition of PTP1B I219A mutant


Bioorg Med Chem Lett 16: 4002-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.011
BindingDB Entry DOI: 10.7270/Q2VH5NGK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Papain


(Carica papaya)
BDBM50018174
PNG
(CHEMBL283109 | N-{2-[(2-Acetylamino-propionyl)-hyd...)
Show SMILES C[C@H](NC(C)=O)C(=O)NN=CC(Cc1ccccc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C21H24N4O3/c1-15(23-16(2)26)20(27)25-22-14-19(13-17-9-5-3-6-10-17)24-21(28)18-11-7-4-8-12-18/h3-12,14-15,19H,13H2,1-2H3,(H,23,26)(H,24,28)(H,25,27)/b22-14+/t15-,19?/m0/s1
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500n/an/an/an/an/an/a5.0n/a



Amherst College

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-catalyzed hydrolysis of BzArg p-nitroanilide by compound at pH 5


J Med Chem 32: 1253-9 (1989)


Article DOI: 10.1021/jm00126a018
BindingDB Entry DOI: 10.7270/Q2K64H2K
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50018174
PNG
(CHEMBL283109 | N-{2-[(2-Acetylamino-propionyl)-hyd...)
Show SMILES C[C@H](NC(C)=O)C(=O)NN=CC(Cc1ccccc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C21H24N4O3/c1-15(23-16(2)26)20(27)25-22-14-19(13-17-9-5-3-6-10-17)24-21(28)18-11-7-4-8-12-18/h3-12,14-15,19H,13H2,1-2H3,(H,23,26)(H,24,28)(H,25,27)/b22-14+/t15-,19?/m0/s1
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700n/an/an/an/an/an/a5.0n/a



Amherst College

Curated by ChEMBL


Assay Description
Inhibition of papain-catalyzed hydrolysis of BzArg p-nitroanilide by compound at pH 7


J Med Chem 32: 1253-9 (1989)


Article DOI: 10.1021/jm00126a018
BindingDB Entry DOI: 10.7270/Q2K64H2K
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM50118792
PNG
(2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]P...)
Show SMILES OC(=O)C(=O)Nc1sc2CNCCc2c1C(O)=O
Show InChI InChI=1S/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17)
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710n/an/an/an/an/an/an/an/a



Amherst College

Curated by ChEMBL


Assay Description
Inhibition of TCPTP I220A mutant


Bioorg Med Chem Lett 16: 4002-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.011
BindingDB Entry DOI: 10.7270/Q2VH5NGK
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50118762
PNG
(2-(Oxalyl-amino)-4,5,6,7-tetrahydro-benzo[b]thioph...)
Show SMILES OC(=O)C(=O)Nc1sc2CCCCc2c1C(O)=O
Show InChI InChI=1S/C11H11NO5S/c13-8(11(16)17)12-9-7(10(14)15)5-3-1-2-4-6(5)18-9/h1-4H2,(H,12,13)(H,14,15)(H,16,17)
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1.00E+3n/an/an/an/an/an/an/an/a



Amherst College

Curated by ChEMBL


Assay Description
Inhibition of PTP1B I219A mutant


Bioorg Med Chem Lett 16: 4002-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.011
BindingDB Entry DOI: 10.7270/Q2VH5NGK
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50118792
PNG
(2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]P...)
Show SMILES OC(=O)C(=O)Nc1sc2CNCCc2c1C(O)=O
Show InChI InChI=1S/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17)
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6.00E+3n/an/an/an/an/an/an/an/a



Amherst College

Curated by ChEMBL


Assay Description
Inhibition of wild type PTP1B


Bioorg Med Chem Lett 16: 4002-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.011
BindingDB Entry DOI: 10.7270/Q2VH5NGK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50187184
PNG
(2-(carboxyformamido)-5,5,7,7-tetramethyl-4,5,6,7-t...)
Show SMILES CC1(C)Cc2c(sc(NC(=O)C(O)=O)c2C(O)=O)C(C)(C)C1
Show InChI InChI=1S/C15H19NO5S/c1-14(2)5-7-8(12(18)19)11(16-10(17)13(20)21)22-9(7)15(3,4)6-14/h5-6H2,1-4H3,(H,16,17)(H,18,19)(H,20,21)
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1.00E+4n/an/an/an/an/an/an/an/a



Amherst College

Curated by ChEMBL


Assay Description
Inhibition of PTP1B I219A mutant


Bioorg Med Chem Lett 16: 4002-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.011
BindingDB Entry DOI: 10.7270/Q2VH5NGK
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM50118792
PNG
(2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]P...)
Show SMILES OC(=O)C(=O)Nc1sc2CNCCc2c1C(O)=O
Show InChI InChI=1S/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17)
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1.00E+4n/an/an/an/an/an/an/an/a



Amherst College

Curated by ChEMBL


Assay Description
Inhibition of TCPTP


Bioorg Med Chem Lett 16: 4002-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.011
BindingDB Entry DOI: 10.7270/Q2VH5NGK
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50018173
PNG
(CHEMBL22745 | N-{2-[(2-Acetylamino-propionyl)-hydr...)
Show SMILES C[C@H](NC(C)=O)C(=O)NN=CCNC(=O)c1ccccc1
Show InChI InChI=1S/C14H18N4O3/c1-10(17-11(2)19)13(20)18-16-9-8-15-14(21)12-6-4-3-5-7-12/h3-7,9-10H,8H2,1-2H3,(H,15,21)(H,17,19)(H,18,20)/b16-9+/t10-/m0/s1
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2.50E+4n/an/an/an/an/an/a5.5n/a



Amherst College

Curated by ChEMBL


Assay Description
Inhibition of papain-catalyzed hydrolysis of BzArg p-nitroanilide by compound at pH 7


J Med Chem 32: 1253-9 (1989)


Article DOI: 10.1021/jm00126a018
BindingDB Entry DOI: 10.7270/Q2K64H2K
More data for this
Ligand-Target Pair
Chymotrypsin C


(Homo sapiens (Human))
BDBM50018174
PNG
(CHEMBL283109 | N-{2-[(2-Acetylamino-propionyl)-hyd...)
Show SMILES C[C@H](NC(C)=O)C(=O)NN=CC(Cc1ccccc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C21H24N4O3/c1-15(23-16(2)26)20(27)25-22-14-19(13-17-9-5-3-6-10-17)24-21(28)18-11-7-4-8-12-18/h3-12,14-15,19H,13H2,1-2H3,(H,23,26)(H,24,28)(H,25,27)/b22-14+/t15-,19?/m0/s1
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2.60E+4n/an/an/an/an/an/a7.8n/a



Amherst College

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-catalyzed hydrolysis of BzArg p-nitroanilide by compound at pH 5


J Med Chem 32: 1253-9 (1989)


Article DOI: 10.1021/jm00126a018
BindingDB Entry DOI: 10.7270/Q2K64H2K
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50187184
PNG
(2-(carboxyformamido)-5,5,7,7-tetramethyl-4,5,6,7-t...)
Show SMILES CC1(C)Cc2c(sc(NC(=O)C(O)=O)c2C(O)=O)C(C)(C)C1
Show InChI InChI=1S/C15H19NO5S/c1-14(2)5-7-8(12(18)19)11(16-10(17)13(20)21)22-9(7)15(3,4)6-14/h5-6H2,1-4H3,(H,16,17)(H,18,19)(H,20,21)
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2.70E+4n/an/an/an/an/an/an/an/a



Amherst College

Curated by ChEMBL


Assay Description
Inhibition of PTP1B V49A mutant


Bioorg Med Chem Lett 16: 4002-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.011
BindingDB Entry DOI: 10.7270/Q2VH5NGK
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50018173
PNG
(CHEMBL22745 | N-{2-[(2-Acetylamino-propionyl)-hydr...)
Show SMILES C[C@H](NC(C)=O)C(=O)NN=CCNC(=O)c1ccccc1
Show InChI InChI=1S/C14H18N4O3/c1-10(17-11(2)19)13(20)18-16-9-8-15-14(21)12-6-4-3-5-7-12/h3-7,9-10H,8H2,1-2H3,(H,15,21)(H,17,19)(H,18,20)/b16-9+/t10-/m0/s1
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3.00E+4n/an/an/an/an/an/a7.0n/a



Amherst College

Curated by ChEMBL


Assay Description
Inhibition of papain-catalyzed hydrolysis of BzArg p-nitroanilide by compound at pH 5


J Med Chem 32: 1253-9 (1989)


Article DOI: 10.1021/jm00126a018
BindingDB Entry DOI: 10.7270/Q2K64H2K
More data for this
Ligand-Target Pair
Chymotrypsin


(Homo sapiens (Human))
BDBM50018174
PNG
(CHEMBL283109 | N-{2-[(2-Acetylamino-propionyl)-hyd...)
Show SMILES C[C@H](NC(C)=O)C(=O)NN=CC(Cc1ccccc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C21H24N4O3/c1-15(23-16(2)26)20(27)25-22-14-19(13-17-9-5-3-6-10-17)24-21(28)18-11-7-4-8-12-18/h3-12,14-15,19H,13H2,1-2H3,(H,23,26)(H,24,28)(H,25,27)/b22-14+/t15-,19?/m0/s1
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3.10E+4n/an/an/an/an/an/a7.0n/a



Amherst College

Curated by ChEMBL


Assay Description
Initial rate of reaction between Chymotrypsinogen and BzArg p-nitro-anilide in the presence of 400 microM of the compound at pH 7


J Med Chem 32: 1253-9 (1989)


Article DOI: 10.1021/jm00126a018
BindingDB Entry DOI: 10.7270/Q2K64H2K
More data for this
Ligand-Target Pair
Chymotrypsin


(Homo sapiens (Human))
BDBM50018175
PNG
(CHEMBL22389 | N-{1-Benzyl-2-[(pyridine-3-carbonyl)...)
Show SMILES O=C(NN=CC(Cc1ccccc1)NC(=O)c1ccccc1)c1cccnc1
Show InChI InChI=1/C22H20N4O2/c27-21(18-10-5-2-6-11-18)25-20(14-17-8-3-1-4-9-17)16-24-26-22(28)19-12-7-13-23-15-19/h1-13,15-16,20H,14H2,(H,25,27)(H,26,28)/b24-16+
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3.10E+4n/an/an/an/an/an/a5.0n/a



Amherst College

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-catalyzed hydrolysis of BzArg p-nitroanilide by compound at pH 5


J Med Chem 32: 1253-9 (1989)


Article DOI: 10.1021/jm00126a018
BindingDB Entry DOI: 10.7270/Q2K64H2K
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50118762
PNG
(2-(Oxalyl-amino)-4,5,6,7-tetrahydro-benzo[b]thioph...)
Show SMILES OC(=O)C(=O)Nc1sc2CCCCc2c1C(O)=O
Show InChI InChI=1S/C11H11NO5S/c13-8(11(16)17)12-9-7(10(14)15)5-3-1-2-4-6(5)18-9/h1-4H2,(H,12,13)(H,14,15)(H,16,17)
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3.40E+4n/an/an/an/an/an/an/an/a



Amherst College

Curated by ChEMBL


Assay Description
Inhibition of wild type PTP1B


Bioorg Med Chem Lett 16: 4002-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.011
BindingDB Entry DOI: 10.7270/Q2VH5NGK
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50018173
PNG
(CHEMBL22745 | N-{2-[(2-Acetylamino-propionyl)-hydr...)
Show SMILES C[C@H](NC(C)=O)C(=O)NN=CCNC(=O)c1ccccc1
Show InChI InChI=1S/C14H18N4O3/c1-10(17-11(2)19)13(20)18-16-9-8-15-14(21)12-6-4-3-5-7-12/h3-7,9-10H,8H2,1-2H3,(H,15,21)(H,17,19)(H,18,20)/b16-9+/t10-/m0/s1
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3.80E+4n/an/an/an/an/an/a5.0n/a



Amherst College

Curated by ChEMBL


Assay Description
Inhibition of papain-catalyzed hydrolysis of BzArg p-nitroanilide by compound at pH 5


J Med Chem 32: 1253-9 (1989)


Article DOI: 10.1021/jm00126a018
BindingDB Entry DOI: 10.7270/Q2K64H2K
More data for this
Ligand-Target Pair
Chymotrypsin C


(Homo sapiens (Human))
BDBM50018174
PNG
(CHEMBL283109 | N-{2-[(2-Acetylamino-propionyl)-hyd...)
Show SMILES C[C@H](NC(C)=O)C(=O)NN=CC(Cc1ccccc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C21H24N4O3/c1-15(23-16(2)26)20(27)25-22-14-19(13-17-9-5-3-6-10-17)24-21(28)18-11-7-4-8-12-18/h3-12,14-15,19H,13H2,1-2H3,(H,23,26)(H,24,28)(H,25,27)/b22-14+/t15-,19?/m0/s1
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4.80E+4n/an/an/an/an/an/a5.0n/a



Amherst College

Curated by ChEMBL


Assay Description
Inhibition of papain-catalyzed hydrolysis of BzArg p-nitroanilide by compound at pH 5.5


J Med Chem 32: 1253-9 (1989)


Article DOI: 10.1021/jm00126a018
BindingDB Entry DOI: 10.7270/Q2K64H2K
More data for this
Ligand-Target Pair
Chymotrypsin C


(Homo sapiens (Human))
BDBM50018175
PNG
(CHEMBL22389 | N-{1-Benzyl-2-[(pyridine-3-carbonyl)...)
Show SMILES O=C(NN=CC(Cc1ccccc1)NC(=O)c1ccccc1)c1cccnc1
Show InChI InChI=1/C22H20N4O2/c27-21(18-10-5-2-6-11-18)25-20(14-17-8-3-1-4-9-17)16-24-26-22(28)19-12-7-13-23-15-19/h1-13,15-16,20H,14H2,(H,25,27)(H,26,28)/b24-16+
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4.80E+4n/an/an/an/an/an/a5.0n/a



Amherst College

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-catalyzed hydrolysis of BzArg p-nitroanilide by compound at pH 7.8


J Med Chem 32: 1253-9 (1989)


Article DOI: 10.1021/jm00126a018
BindingDB Entry DOI: 10.7270/Q2K64H2K
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50187184
PNG
(2-(carboxyformamido)-5,5,7,7-tetramethyl-4,5,6,7-t...)
Show SMILES CC1(C)Cc2c(sc(NC(=O)C(O)=O)c2C(O)=O)C(C)(C)C1
Show InChI InChI=1S/C15H19NO5S/c1-14(2)5-7-8(12(18)19)11(16-10(17)13(20)21)22-9(7)15(3,4)6-14/h5-6H2,1-4H3,(H,16,17)(H,18,19)(H,20,21)
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>3.00E+5n/an/an/an/an/an/an/an/a



Amherst College

Curated by ChEMBL


Assay Description
Inhibition of wild type PTP1B


Bioorg Med Chem Lett 16: 4002-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.011
BindingDB Entry DOI: 10.7270/Q2VH5NGK
More data for this
Ligand-Target Pair
Chymotrypsin


(Homo sapiens (Human))
BDBM50018173
PNG
(CHEMBL22745 | N-{2-[(2-Acetylamino-propionyl)-hydr...)
Show SMILES C[C@H](NC(C)=O)C(=O)NN=CCNC(=O)c1ccccc1
Show InChI InChI=1S/C14H18N4O3/c1-10(17-11(2)19)13(20)18-16-9-8-15-14(21)12-6-4-3-5-7-12/h3-7,9-10H,8H2,1-2H3,(H,15,21)(H,17,19)(H,18,20)/b16-9+/t10-/m0/s1
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>8.00E+6n/an/an/an/an/an/a5.0n/a



Amherst College

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-catalyzed hydrolysis of BzArg p-nitroanilide by compound at pH 5


J Med Chem 32: 1253-9 (1989)


Article DOI: 10.1021/jm00126a018
BindingDB Entry DOI: 10.7270/Q2K64H2K
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50272021
PNG
(CHEMBL4128743)
Show SMILES CC1(C)\C(=C/C=C/C2=[N+](CCCCS(O)(=O)=O)c3ccc(cc3C2(C)C)[As]2SCCS2)N(CCCCS(O)(=O)=O)c2ccc(cc12)[As]1SCCS1
Show InChI InChI=1S/C35H46As2N2O6S6/c1-34(2)28-24-26(36-46-18-19-47-36)12-14-30(28)38(16-5-7-22-50(40,41)42)32(34)10-9-11-33-35(3,4)29-25-27(37-48-20-21-49-37)13-15-31(29)39(33)17-6-8-23-51(43,44)45/h9-15,24-25H,5-8,16-23H2,1-4H3,(H-,40,41,42,43,44,45)/p+1
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n/an/a 125n/an/an/an/an/an/a



Amherst College

Curated by ChEMBL


Assay Description
Inhibition of allosterically sensitized His6-tagged human PTP1B catalytic domain P87C/A122C mutant using pNPP as substrate incubated for 90 mins by q...


Bioorg Med Chem 26: 2610-2620 (2018)

More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50272021
PNG
(CHEMBL4128743)
Show SMILES CC1(C)\C(=C/C=C/C2=[N+](CCCCS(O)(=O)=O)c3ccc(cc3C2(C)C)[As]2SCCS2)N(CCCCS(O)(=O)=O)c2ccc(cc12)[As]1SCCS1
Show InChI InChI=1S/C35H46As2N2O6S6/c1-34(2)28-24-26(36-46-18-19-47-36)12-14-30(28)38(16-5-7-22-50(40,41)42)32(34)10-9-11-33-35(3,4)29-25-27(37-48-20-21-49-37)13-15-31(29)39(33)17-6-8-23-51(43,44)45/h9-15,24-25H,5-8,16-23H2,1-4H3,(H-,40,41,42,43,44,45)/p+1
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n/an/a 125n/an/an/an/an/an/a



Amherst College

Curated by ChEMBL


Assay Description
Inhibition of allosterically sensitized His6-tagged human PTP1B catalytic domain P87C/A122C mutant overexpressed in Escherichia coli crude cell lysat...


Bioorg Med Chem 26: 2610-2620 (2018)

More data for this
Ligand-Target Pair
Hematopoietic protein-tyrosine phosphatase (HEPTP)


(Homo sapiens (Human))
BDBM50272020
PNG
(CHEBI:52107 | CHEMBL454668)
Show SMILES OC(=O)c1ccccc1-c1c2ccc(O)c([As]3SCCS3)c2oc2c([As]3SCCS3)c(=O)ccc12
Show InChI InChI=1S/C24H18As2O5S4/c27-17-7-5-15-19(13-3-1-2-4-14(13)24(29)30)16-6-8-18(28)21(26-34-11-12-35-26)23(16)31-22(15)20(17)25-32-9-10-33-25/h1-8,27H,9-12H2,(H,29,30)
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n/an/a 125n/an/an/an/an/an/a



Amherst College

Curated by ChEMBL


Assay Description
Inhibition of allosterically sensitized mutant form of His6-tagged human HePTP catalytic domain using pNPP as substrate incubated for 90 mins by quen...


Bioorg Med Chem 26: 2610-2620 (2018)

More data for this
Ligand-Target Pair
Hematopoietic protein-tyrosine phosphatase (HEPTP)


(Homo sapiens (Human))
BDBM50272020
PNG
(CHEBI:52107 | CHEMBL454668)
Show SMILES OC(=O)c1ccccc1-c1c2ccc(O)c([As]3SCCS3)c2oc2c([As]3SCCS3)c(=O)ccc12
Show InChI InChI=1S/C24H18As2O5S4/c27-17-7-5-15-19(13-3-1-2-4-14(13)24(29)30)16-6-8-18(28)21(26-34-11-12-35-26)23(16)31-22(15)20(17)25-32-9-10-33-25/h1-8,27H,9-12H2,(H,29,30)
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n/an/a 250n/an/an/an/an/an/a



Amherst College

Curated by ChEMBL


Assay Description
Inhibition of allosterically sensitized mutant form of His6-tagged human HePTP catalytic domain overexpressed in Escherichia coli crude cell lysate u...


Bioorg Med Chem 26: 2610-2620 (2018)

More data for this
Ligand-Target Pair