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Compile Data Set for Download or QSAR

Found 3458 hits with Last Name = 'peters' and Initial = 'k'   
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
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50369223
PNG
(CHEMBL1907788)
Show SMILES [#6]-[#7](-[#6@H](-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#6]-1)-c1cccc(-[#7]-[#6](=O)-[#6]-[#7]-[#6](=S)-[#7]=[#6]-2-[#6]=[#6]\[#6](-[#6](=[#6]-2)-[#6](-[#8])=O)=[#6]-2\c3ccc(-[#8])cc3-[#8]-c3cc(-[#8])ccc-23)c1)-[#6](=O)-[#6]-c1ccc(Cl)c(Cl)c1 |r,w:21.21,c:24,27|
Show InChI InChI=1S/C44H39Cl2N5O7S/c1-50(41(55)18-25-7-14-35(45)36(46)17-25)37(24-51-15-2-3-16-51)26-5-4-6-27(19-26)48-40(54)23-47-44(59)49-28-8-11-31(34(20-28)43(56)57)42-32-12-9-29(52)21-38(32)58-39-22-30(53)10-13-33(39)42/h4-14,17,19-22,37,52-53H,2-3,15-16,18,23-24H2,1H3,(H,47,59)(H,48,54)(H,56,57)/t37-/m1/s1
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0.310n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor kappa 1 in guinea pig brain


J Med Chem 39: 1729-35 (1996)


Article DOI: 10.1021/jm950813b
BindingDB Entry DOI: 10.7270/Q27S7PFG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50369224
PNG
(CHEMBL1907787)
Show SMILES [#6]-[#7](-[#6@H](-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#6]-1)-c1cccc(-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=S)-[#7]=[#6]-2-[#6]=[#6]\[#6](-[#6](=[#6]-2)-[#6](-[#8])=O)=[#6]-2\c3ccc(-[#8])cc3-[#8]-c3cc(-[#8])ccc-23)c1)-[#6](=O)-[#6]-c1ccc(Cl)c(Cl)c1 |r,w:33.33,c:36,39|
Show InChI InChI=1S/C50H48Cl2N8O10S/c1-59(47(67)18-28-7-14-38(51)39(52)17-28)40(27-60-15-2-3-16-60)29-5-4-6-30(19-29)57-46(66)26-55-44(64)24-53-43(63)23-54-45(65)25-56-50(71)58-31-8-11-34(37(20-31)49(68)69)48-35-12-9-32(61)21-41(35)70-42-22-33(62)10-13-36(42)48/h4-14,17,19-22,40,61-62H,2-3,15-16,18,23-27H2,1H3,(H,53,63)(H,54,65)(H,55,64)(H,56,71)(H,57,66)(H,68,69)/t40-/m1/s1
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0.910n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor kappa 1 in guinea pig brain


J Med Chem 39: 1729-35 (1996)


Article DOI: 10.1021/jm950813b
BindingDB Entry DOI: 10.7270/Q27S7PFG
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50369223
PNG
(CHEMBL1907788)
Show SMILES [#6]-[#7](-[#6@H](-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#6]-1)-c1cccc(-[#7]-[#6](=O)-[#6]-[#7]-[#6](=S)-[#7]=[#6]-2-[#6]=[#6]\[#6](-[#6](=[#6]-2)-[#6](-[#8])=O)=[#6]-2\c3ccc(-[#8])cc3-[#8]-c3cc(-[#8])ccc-23)c1)-[#6](=O)-[#6]-c1ccc(Cl)c(Cl)c1 |r,w:21.21,c:24,27|
Show InChI InChI=1S/C44H39Cl2N5O7S/c1-50(41(55)18-25-7-14-35(45)36(46)17-25)37(24-51-15-2-3-16-51)26-5-4-6-27(19-26)48-40(54)23-47-44(59)49-28-8-11-31(34(20-28)43(56)57)42-32-12-9-29(52)21-38(32)58-39-22-30(53)10-13-33(39)42/h4-14,17,19-22,37,52-53H,2-3,15-16,18,23-24H2,1H3,(H,47,59)(H,48,54)(H,56,57)/t37-/m1/s1
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18n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity towards delta-1 opioid receptor in guinea pig brain


J Med Chem 39: 1729-35 (1996)


Article DOI: 10.1021/jm950813b
BindingDB Entry DOI: 10.7270/Q27S7PFG
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50369223
PNG
(CHEMBL1907788)
Show SMILES [#6]-[#7](-[#6@H](-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#6]-1)-c1cccc(-[#7]-[#6](=O)-[#6]-[#7]-[#6](=S)-[#7]=[#6]-2-[#6]=[#6]\[#6](-[#6](=[#6]-2)-[#6](-[#8])=O)=[#6]-2\c3ccc(-[#8])cc3-[#8]-c3cc(-[#8])ccc-23)c1)-[#6](=O)-[#6]-c1ccc(Cl)c(Cl)c1 |r,w:21.21,c:24,27|
Show InChI InChI=1S/C44H39Cl2N5O7S/c1-50(41(55)18-25-7-14-35(45)36(46)17-25)37(24-51-15-2-3-16-51)26-5-4-6-27(19-26)48-40(54)23-47-44(59)49-28-8-11-31(34(20-28)43(56)57)42-32-12-9-29(52)21-38(32)58-39-22-30(53)10-13-33(39)42/h4-14,17,19-22,37,52-53H,2-3,15-16,18,23-24H2,1H3,(H,47,59)(H,48,54)(H,56,57)/t37-/m1/s1
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44n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity towards delta-2 opioid receptor in guinea pig brain


J Med Chem 39: 1729-35 (1996)


Article DOI: 10.1021/jm950813b
BindingDB Entry DOI: 10.7270/Q27S7PFG
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50064015
PNG
(7-Propyl-azepan-(2Z)-ylideneamine; hydrochloride |...)
Show SMILES CCCC1CCCCC(N)=N1 |c:9|
Show InChI InChI=1S/C9H18N2/c1-2-5-8-6-3-4-7-9(10)11-8/h8H,2-7H2,1H3,(H2,10,11)
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90n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against L-arginine binding to Inducible nitric oxide synthase


J Med Chem 41: 1361-6 (1998)


Article DOI: 10.1021/jm9704715
BindingDB Entry DOI: 10.7270/Q2348M29
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50369224
PNG
(CHEMBL1907787)
Show SMILES [#6]-[#7](-[#6@H](-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#6]-1)-c1cccc(-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=S)-[#7]=[#6]-2-[#6]=[#6]\[#6](-[#6](=[#6]-2)-[#6](-[#8])=O)=[#6]-2\c3ccc(-[#8])cc3-[#8]-c3cc(-[#8])ccc-23)c1)-[#6](=O)-[#6]-c1ccc(Cl)c(Cl)c1 |r,w:33.33,c:36,39|
Show InChI InChI=1S/C50H48Cl2N8O10S/c1-59(47(67)18-28-7-14-38(51)39(52)17-28)40(27-60-15-2-3-16-60)29-5-4-6-30(19-29)57-46(66)26-55-44(64)24-53-43(63)23-54-45(65)25-56-50(71)58-31-8-11-34(37(20-31)49(68)69)48-35-12-9-32(61)21-41(35)70-42-22-33(62)10-13-36(42)48/h4-14,17,19-22,40,61-62H,2-3,15-16,18,23-27H2,1H3,(H,53,63)(H,54,65)(H,55,64)(H,56,71)(H,57,66)(H,68,69)/t40-/m1/s1
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96n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity towards delta-1 opioid receptor in guinea pig brain


J Med Chem 39: 1729-35 (1996)


Article DOI: 10.1021/jm950813b
BindingDB Entry DOI: 10.7270/Q27S7PFG
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50369224
PNG
(CHEMBL1907787)
Show SMILES [#6]-[#7](-[#6@H](-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#6]-1)-c1cccc(-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=S)-[#7]=[#6]-2-[#6]=[#6]\[#6](-[#6](=[#6]-2)-[#6](-[#8])=O)=[#6]-2\c3ccc(-[#8])cc3-[#8]-c3cc(-[#8])ccc-23)c1)-[#6](=O)-[#6]-c1ccc(Cl)c(Cl)c1 |r,w:33.33,c:36,39|
Show InChI InChI=1S/C50H48Cl2N8O10S/c1-59(47(67)18-28-7-14-38(51)39(52)17-28)40(27-60-15-2-3-16-60)29-5-4-6-30(19-29)57-46(66)26-55-44(64)24-53-43(63)23-54-45(65)25-56-50(71)58-31-8-11-34(37(20-31)49(68)69)48-35-12-9-32(61)21-41(35)70-42-22-33(62)10-13-36(42)48/h4-14,17,19-22,40,61-62H,2-3,15-16,18,23-27H2,1H3,(H,53,63)(H,54,65)(H,55,64)(H,56,71)(H,57,66)(H,68,69)/t40-/m1/s1
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264n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity towards delta-2 opioid receptor in guinea pig brain


J Med Chem 39: 1729-35 (1996)


Article DOI: 10.1021/jm950813b
BindingDB Entry DOI: 10.7270/Q27S7PFG
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50369223
PNG
(CHEMBL1907788)
Show SMILES [#6]-[#7](-[#6@H](-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#6]-1)-c1cccc(-[#7]-[#6](=O)-[#6]-[#7]-[#6](=S)-[#7]=[#6]-2-[#6]=[#6]\[#6](-[#6](=[#6]-2)-[#6](-[#8])=O)=[#6]-2\c3ccc(-[#8])cc3-[#8]-c3cc(-[#8])ccc-23)c1)-[#6](=O)-[#6]-c1ccc(Cl)c(Cl)c1 |r,w:21.21,c:24,27|
Show InChI InChI=1S/C44H39Cl2N5O7S/c1-50(41(55)18-25-7-14-35(45)36(46)17-25)37(24-51-15-2-3-16-51)26-5-4-6-27(19-26)48-40(54)23-47-44(59)49-28-8-11-31(34(20-28)43(56)57)42-32-12-9-29(52)21-38(32)58-39-22-30(53)10-13-33(39)42/h4-14,17,19-22,37,52-53H,2-3,15-16,18,23-24H2,1H3,(H,47,59)(H,48,54)(H,56,57)/t37-/m1/s1
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286n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 in guinea pig brain


J Med Chem 39: 1729-35 (1996)


Article DOI: 10.1021/jm950813b
BindingDB Entry DOI: 10.7270/Q27S7PFG
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50369224
PNG
(CHEMBL1907787)
Show SMILES [#6]-[#7](-[#6@H](-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#6]-1)-c1cccc(-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=S)-[#7]=[#6]-2-[#6]=[#6]\[#6](-[#6](=[#6]-2)-[#6](-[#8])=O)=[#6]-2\c3ccc(-[#8])cc3-[#8]-c3cc(-[#8])ccc-23)c1)-[#6](=O)-[#6]-c1ccc(Cl)c(Cl)c1 |r,w:33.33,c:36,39|
Show InChI InChI=1S/C50H48Cl2N8O10S/c1-59(47(67)18-28-7-14-38(51)39(52)17-28)40(27-60-15-2-3-16-60)29-5-4-6-30(19-29)57-46(66)26-55-44(64)24-53-43(63)23-54-45(65)25-56-50(71)58-31-8-11-34(37(20-31)49(68)69)48-35-12-9-32(61)21-41(35)70-42-22-33(62)10-13-36(42)48/h4-14,17,19-22,40,61-62H,2-3,15-16,18,23-27H2,1H3,(H,53,63)(H,54,65)(H,55,64)(H,56,71)(H,57,66)(H,68,69)/t40-/m1/s1
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631n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor mu 1 in guinea pig brain


J Med Chem 39: 1729-35 (1996)


Article DOI: 10.1021/jm950813b
BindingDB Entry DOI: 10.7270/Q27S7PFG
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50612500
PNG
(CHEMBL5287761)
Show SMILES Clc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)Nc1ccc(Br)cc1-c1nnn[nH]1
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5.49E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 [1-298]


(Homo sapiens (Human))
BDBM13433
PNG
(N-[(3S)-2-[(tert-butoxy)carbonyl]-3-(methylcarbamo...)
Show SMILES CNC(=O)[C@@H]1Cc2ccc(NS(O)(=O)=O)cc2CN1C(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C16H23N3O6S/c1-16(2,3)25-15(21)19-9-11-7-12(18-26(22,23)24)6-5-10(11)8-13(19)14(20)17-4/h5-7,13,18H,8-9H2,1-4H3,(H,17,20)(H,22,23,24)/t13-/m0/s1
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2.40E+4 -26.1n/an/an/an/an/a7.022



Procter & Gamble Pharmaceuticals



Assay Description
The activity of PTP1B enzyme was assayed with DiFMUP as substrate. Hydrolysis of substrate was monitored on a Victor V plate reader (Wallac). Kinetic...


Bioorg Med Chem Lett 16: 1574-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.051
BindingDB Entry DOI: 10.7270/Q2PN93WP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 1 [1-298]


(Homo sapiens (Human))
BDBM13529
PNG
(N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)sulfamic acid...)
Show SMILES Cn1nc(cc1NS(O)(=O)=O)-c1ccccc1
Show InChI InChI=1S/C10H11N3O3S/c1-13-10(12-17(14,15)16)7-9(11-13)8-5-3-2-4-6-8/h2-7,12H,1H3,(H,14,15,16)
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>5.00E+5n/an/an/an/an/an/an/an/a



Procter & Gamble Pharmaceuticals



Assay Description
The activity of PTP1B enzyme was assayed with DiFMUP as substrate. Hydrolysis of substrate was monitored on a Victor V plate reader (Wallac). Kinetic...


Bioorg Med Chem Lett 16: 1574-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.051
BindingDB Entry DOI: 10.7270/Q2PN93WP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Receptor-type tyrosine-protein phosphatase beta


(Homo sapiens (Human))
BDBM359101
PNG
(US10220048, Compound AA11 | US10952992, No. AA11 |...)
Show SMILES COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(O)(=O)=O)cc1)c1nc(cs1)C1CC1 |r|
Show InChI InChI=1S/C25H28N4O6S2/c1-35-25(31)28-20(13-16-5-3-2-4-6-16)23(30)26-21(24-27-22(15-36-24)18-9-10-18)14-17-7-11-19(12-8-17)29-37(32,33)34/h2-8,11-12,15,18,20-21,29H,9-10,13-14H2,1H3,(H,26,30)(H,28,31)(H,32,33,34)/t20-,21-/m0/s1
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US Patent
n/an/a 0.0100n/an/an/an/an/an/a



AERPIO PHARMACEUTICALS, INC.

US Patent


Assay Description
Non-limiting examples of the HPTP-β IC50 (μM) activity.


US Patent US10952992 (2021)


BindingDB Entry DOI: 10.7270/Q2FR00R3
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase beta


(Homo sapiens (Human))
BDBM359101
PNG
(US10220048, Compound AA11 | US10952992, No. AA11 |...)
Show SMILES COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(O)(=O)=O)cc1)c1nc(cs1)C1CC1 |r|
Show InChI InChI=1S/C25H28N4O6S2/c1-35-25(31)28-20(13-16-5-3-2-4-6-16)23(30)26-21(24-27-22(15-36-24)18-9-10-18)14-17-7-11-19(12-8-17)29-37(32,33)34/h2-8,11-12,15,18,20-21,29H,9-10,13-14H2,1H3,(H,26,30)(H,28,31)(H,32,33,34)/t20-,21-/m0/s1
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n/an/a 0.0100n/an/an/an/an/an/a


TBA

Assay Description
Non-limiting examples of the HPTPβ IC50 (μM) activity.


Citation and Details

BindingDB Entry DOI: 10.7270/Q2668HD5
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase beta


(Homo sapiens (Human))
BDBM359101
PNG
(US10220048, Compound AA11 | US10952992, No. AA11 |...)
Show SMILES COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(O)(=O)=O)cc1)c1nc(cs1)C1CC1 |r|
Show InChI InChI=1S/C25H28N4O6S2/c1-35-25(31)28-20(13-16-5-3-2-4-6-16)23(30)26-21(24-27-22(15-36-24)18-9-10-18)14-17-7-11-19(12-8-17)29-37(32,33)34/h2-8,11-12,15,18,20-21,29H,9-10,13-14H2,1H3,(H,26,30)(H,28,31)(H,32,33,34)/t20-,21-/m0/s1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2RV0SPJ
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase beta


(Homo sapiens (Human))
BDBM359101
PNG
(US10220048, Compound AA11 | US10952992, No. AA11 |...)
Show SMILES COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(O)(=O)=O)cc1)c1nc(cs1)C1CC1 |r|
Show InChI InChI=1S/C25H28N4O6S2/c1-35-25(31)28-20(13-16-5-3-2-4-6-16)23(30)26-21(24-27-22(15-36-24)18-9-10-18)14-17-7-11-19(12-8-17)29-37(32,33)34/h2-8,11-12,15,18,20-21,29H,9-10,13-14H2,1H3,(H,26,30)(H,28,31)(H,32,33,34)/t20-,21-/m0/s1
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AERPIO THERAPEUTICS, INC.

US Patent


Assay Description
HPTP-β inhibition can be tested by any method chosen by the formulator, for example, Amarasinge K. K. et al., “Design and Synthesis of Potent, N...


US Patent US10220048 (2019)


BindingDB Entry DOI: 10.7270/Q2VT1VC9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))
BDBM555110
PNG
(3-[(3-fluorophenyl)amino]-2-[3-(2-hydroxy-2-methyl...)
Show SMILES CC(C)(O)COc1cnccc1-c1[nH]c2CCNC(=O)c2c1Nc1cccc(F)c1
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TBA

Assay Description
Exon 20-Mutant-EGFR(D770_N771insSVD): For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into either a...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70K0Q
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))
BDBM555116
PNG
(3-[(3,5-difluorophenyl)amino]-2-[3-(2-methoxy-2-me...)
Show SMILES COC(C)(C)COc1cnccc1-c1[nH]c2CCNC(=O)c2c1Nc1cc(F)cc(F)c1
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Assay Description
Exon 20-Mutant-EGFR(D770_N771insSVD): For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into either a...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70K0Q
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))
BDBM555115
PNG
(3-[(3,5-difluorophenyl)amino]-2-[3-(2-methoxyethox...)
Show SMILES COCCOc1cnccc1-c1[nH]c2CCNC(=O)c2c1Nc1cc(F)cc(F)c1
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Exon 20-Mutant-EGFR(D770_N771insSVD): For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into either a...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70K0Q
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))
BDBM555112
PNG
(3-[(3-fluorophenyl)amino]-2-[3-(2-methoxy-2-methyl...)
Show SMILES COC(C)(C)COc1cnccc1-c1[nH]c2CCNC(=O)c2c1Nc1cccc(F)c1
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Exon 20-Mutant-EGFR(D770_N771insSVD): For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into either a...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70K0Q
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase beta


(Homo sapiens (Human))
BDBM359106
PNG
(US10220048, Compound AA16 | US10952992, No. AA16 |...)
Show SMILES COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(O)(=O)=O)cc1)c1nc(CCC(F)(F)F)cs1 |r|
Show InChI InChI=1S/C25H27F3N4O6S2/c1-38-24(34)31-20(13-16-5-3-2-4-6-16)22(33)30-21(23-29-19(15-39-23)11-12-25(26,27)28)14-17-7-9-18(10-8-17)32-40(35,36)37/h2-10,15,20-21,32H,11-14H2,1H3,(H,30,33)(H,31,34)(H,35,36,37)/t20-,21-/m0/s1
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AERPIO THERAPEUTICS, INC.

US Patent


Assay Description
HPTP-β inhibition can be tested by any method chosen by the formulator, for example, Amarasinge K. K. et al., “Design and Synthesis of Potent, N...


US Patent US10220048 (2019)


BindingDB Entry DOI: 10.7270/Q2VT1VC9
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase beta


(Homo sapiens (Human))
BDBM359121
PNG
(US10220048, Compound AA31 | US10952992, No. AA31 |...)
Show SMILES COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(O)(=O)=O)cc1)c1csc(CS(=O)(=O)c2ccc(Cl)cc2)n1 |r|
Show InChI InChI=1S/C29H29ClN4O8S3/c1-42-29(36)33-25(16-19-5-3-2-4-6-19)28(35)32-24(15-20-7-11-22(12-8-20)34-45(39,40)41)26-17-43-27(31-26)18-44(37,38)23-13-9-21(30)10-14-23/h2-14,17,24-25,34H,15-16,18H2,1H3,(H,32,35)(H,33,36)(H,39,40,41)/t24-,25-/m0/s1
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AERPIO THERAPEUTICS, INC.

US Patent


Assay Description
HPTP-β inhibition can be tested by any method chosen by the formulator, for example, Amarasinge K. K. et al., “Design and Synthesis of Potent, N...


US Patent US10220048 (2019)


BindingDB Entry DOI: 10.7270/Q2VT1VC9
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase beta


(Homo sapiens (Human))
BDBM359121
PNG
(US10220048, Compound AA31 | US10952992, No. AA31 |...)
Show SMILES COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(O)(=O)=O)cc1)c1csc(CS(=O)(=O)c2ccc(Cl)cc2)n1 |r|
Show InChI InChI=1S/C29H29ClN4O8S3/c1-42-29(36)33-25(16-19-5-3-2-4-6-19)28(35)32-24(15-20-7-11-22(12-8-20)34-45(39,40)41)26-17-43-27(31-26)18-44(37,38)23-13-9-21(30)10-14-23/h2-14,17,24-25,34H,15-16,18H2,1H3,(H,32,35)(H,33,36)(H,39,40,41)/t24-,25-/m0/s1
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AERPIO PHARMACEUTICALS, INC.

US Patent


Assay Description
Non-limiting examples of the HPTP-β IC50 (μM) activity.


US Patent US10952992 (2021)


BindingDB Entry DOI: 10.7270/Q2FR00R3
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase beta


(Homo sapiens (Human))
BDBM359106
PNG
(US10220048, Compound AA16 | US10952992, No. AA16 |...)
Show SMILES COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(O)(=O)=O)cc1)c1nc(CCC(F)(F)F)cs1 |r|
Show InChI InChI=1S/C25H27F3N4O6S2/c1-38-24(34)31-20(13-16-5-3-2-4-6-16)22(33)30-21(23-29-19(15-39-23)11-12-25(26,27)28)14-17-7-9-18(10-8-17)32-40(35,36)37/h2-10,15,20-21,32H,11-14H2,1H3,(H,30,33)(H,31,34)(H,35,36,37)/t20-,21-/m0/s1
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AERPIO PHARMACEUTICALS, INC.

US Patent


Assay Description
Non-limiting examples of the HPTP-β IC50 (μM) activity.


US Patent US10952992 (2021)


BindingDB Entry DOI: 10.7270/Q2FR00R3
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase beta


(Homo sapiens (Human))
BDBM359121
PNG
(US10220048, Compound AA31 | US10952992, No. AA31 |...)
Show SMILES COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(O)(=O)=O)cc1)c1csc(CS(=O)(=O)c2ccc(Cl)cc2)n1 |r|
Show InChI InChI=1S/C29H29ClN4O8S3/c1-42-29(36)33-25(16-19-5-3-2-4-6-19)28(35)32-24(15-20-7-11-22(12-8-20)34-45(39,40)41)26-17-43-27(31-26)18-44(37,38)23-13-9-21(30)10-14-23/h2-14,17,24-25,34H,15-16,18H2,1H3,(H,32,35)(H,33,36)(H,39,40,41)/t24-,25-/m0/s1
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Assay Description
Non-limiting examples of the HPTPβ IC50 (μM) activity.


Citation and Details

BindingDB Entry DOI: 10.7270/Q2668HD5
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase beta


(Homo sapiens (Human))
BDBM359121
PNG
(US10220048, Compound AA31 | US10952992, No. AA31 |...)
Show SMILES COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(O)(=O)=O)cc1)c1csc(CS(=O)(=O)c2ccc(Cl)cc2)n1 |r|
Show InChI InChI=1S/C29H29ClN4O8S3/c1-42-29(36)33-25(16-19-5-3-2-4-6-19)28(35)32-24(15-20-7-11-22(12-8-20)34-45(39,40)41)26-17-43-27(31-26)18-44(37,38)23-13-9-21(30)10-14-23/h2-14,17,24-25,34H,15-16,18H2,1H3,(H,32,35)(H,33,36)(H,39,40,41)/t24-,25-/m0/s1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2RV0SPJ
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase beta


(Homo sapiens (Human))
BDBM359106
PNG
(US10220048, Compound AA16 | US10952992, No. AA16 |...)
Show SMILES COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(O)(=O)=O)cc1)c1nc(CCC(F)(F)F)cs1 |r|
Show InChI InChI=1S/C25H27F3N4O6S2/c1-38-24(34)31-20(13-16-5-3-2-4-6-16)22(33)30-21(23-29-19(15-39-23)11-12-25(26,27)28)14-17-7-9-18(10-8-17)32-40(35,36)37/h2-10,15,20-21,32H,11-14H2,1H3,(H,30,33)(H,31,34)(H,35,36,37)/t20-,21-/m0/s1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2RV0SPJ
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase beta


(Homo sapiens (Human))
BDBM359106
PNG
(US10220048, Compound AA16 | US10952992, No. AA16 |...)
Show SMILES COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(O)(=O)=O)cc1)c1nc(CCC(F)(F)F)cs1 |r|
Show InChI InChI=1S/C25H27F3N4O6S2/c1-38-24(34)31-20(13-16-5-3-2-4-6-16)22(33)30-21(23-29-19(15-39-23)11-12-25(26,27)28)14-17-7-9-18(10-8-17)32-40(35,36)37/h2-10,15,20-21,32H,11-14H2,1H3,(H,30,33)(H,31,34)(H,35,36,37)/t20-,21-/m0/s1
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TBA

Assay Description
Non-limiting examples of the HPTPβ IC50 (μM) activity.


Citation and Details

BindingDB Entry DOI: 10.7270/Q2668HD5
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))
BDBM555118
PNG
(3-[(2-bromo-3-fluorophenyl)amino]-2-[3-(2-methoxye...)
Show SMILES COCCOc1cnccc1-c1[nH]c2CCNC(=O)c2c1Nc1cccc(F)c1Br
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Assay Description
Exon 20-Mutant-EGFR(D770_N771insSVD): For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into either a...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70K0Q
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase beta


(Homo sapiens (Human))
BDBM359113
PNG
(US10220048, Compound AA23 | US10952992, No. AA23 |...)
Show SMILES COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(O)(=O)=O)cc1)c1nc(cs1)-c1ccsc1 |r|
Show InChI InChI=1S/C26H26N4O6S3/c1-36-26(32)29-21(13-17-5-3-2-4-6-17)24(31)27-22(25-28-23(16-38-25)19-11-12-37-15-19)14-18-7-9-20(10-8-18)30-39(33,34)35/h2-12,15-16,21-22,30H,13-14H2,1H3,(H,27,31)(H,29,32)(H,33,34,35)/t21-,22-/m0/s1
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AERPIO THERAPEUTICS, INC.

US Patent


Assay Description
HPTP-β inhibition can be tested by any method chosen by the formulator, for example, Amarasinge K. K. et al., “Design and Synthesis of Potent, N...


US Patent US10220048 (2019)


BindingDB Entry DOI: 10.7270/Q2VT1VC9
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase beta


(Homo sapiens (Human))
BDBM359113
PNG
(US10220048, Compound AA23 | US10952992, No. AA23 |...)
Show SMILES COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(O)(=O)=O)cc1)c1nc(cs1)-c1ccsc1 |r|
Show InChI InChI=1S/C26H26N4O6S3/c1-36-26(32)29-21(13-17-5-3-2-4-6-17)24(31)27-22(25-28-23(16-38-25)19-11-12-37-15-19)14-18-7-9-20(10-8-18)30-39(33,34)35/h2-12,15-16,21-22,30H,13-14H2,1H3,(H,27,31)(H,29,32)(H,33,34,35)/t21-,22-/m0/s1
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AERPIO PHARMACEUTICALS, INC.

US Patent


Assay Description
Non-limiting examples of the HPTP-β IC50 (μM) activity.


US Patent US10952992 (2021)


BindingDB Entry DOI: 10.7270/Q2FR00R3
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase beta


(Homo sapiens (Human))
BDBM359113
PNG
(US10220048, Compound AA23 | US10952992, No. AA23 |...)
Show SMILES COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(O)(=O)=O)cc1)c1nc(cs1)-c1ccsc1 |r|
Show InChI InChI=1S/C26H26N4O6S3/c1-36-26(32)29-21(13-17-5-3-2-4-6-17)24(31)27-22(25-28-23(16-38-25)19-11-12-37-15-19)14-18-7-9-20(10-8-18)30-39(33,34)35/h2-12,15-16,21-22,30H,13-14H2,1H3,(H,27,31)(H,29,32)(H,33,34,35)/t21-,22-/m0/s1
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TBA

Assay Description
Non-limiting examples of the HPTPβ IC50 (μM) activity.


Citation and Details

BindingDB Entry DOI: 10.7270/Q2668HD5
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase beta


(Homo sapiens (Human))
BDBM359113
PNG
(US10220048, Compound AA23 | US10952992, No. AA23 |...)
Show SMILES COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(O)(=O)=O)cc1)c1nc(cs1)-c1ccsc1 |r|
Show InChI InChI=1S/C26H26N4O6S3/c1-36-26(32)29-21(13-17-5-3-2-4-6-17)24(31)27-22(25-28-23(16-38-25)19-11-12-37-15-19)14-18-7-9-20(10-8-18)30-39(33,34)35/h2-12,15-16,21-22,30H,13-14H2,1H3,(H,27,31)(H,29,32)(H,33,34,35)/t21-,22-/m0/s1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2RV0SPJ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))
BDBM555136
PNG
(3-[(3,5-difluoro-2-methoxyphenyl)amino]-2-[3-(2-me...)
Show SMILES COCCOc1cnccc1-c1[nH]c2CCNC(=O)c2c1Nc1cc(F)cc(F)c1OC
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Assay Description
Exon 20-Mutant-EGFR(D770_N771insSVD): For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into either a...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70K0Q
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))
BDBM555137
PNG
(3-[(3,5-difluoro-2-methoxyphenyl)amino]-2-[3-(2-me...)
Show SMILES COc1c(F)cc(F)cc1Nc1c([nH]c2CCNC(=O)c12)-c1ccncc1OCC(C)(C)OC
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TBA

Assay Description
Exon 20-Mutant-EGFR(D770_N771insSVD): For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into either a...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70K0Q
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase beta


(Homo sapiens (Human))
BDBM359118
PNG
(US10220048, Compound AA28 | US10952992, No. AA28 |...)
Show SMILES CCc1nc(cs1)[C@H](Cc1ccc(NS(O)(=O)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC |r|
Show InChI InChI=1S/C24H28N4O6S2/c1-3-22-25-21(15-35-22)19(13-17-9-11-18(12-10-17)28-36(31,32)33)26-23(29)20(27-24(30)34-2)14-16-7-5-4-6-8-16/h4-12,15,19-20,28H,3,13-14H2,1-2H3,(H,26,29)(H,27,30)(H,31,32,33)/t19-,20-/m0/s1
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AERPIO THERAPEUTICS, INC.

US Patent


Assay Description
HPTP-β inhibition can be tested by any method chosen by the formulator, for example, Amarasinge K. K. et al., “Design and Synthesis of Potent, N...


US Patent US10220048 (2019)


BindingDB Entry DOI: 10.7270/Q2VT1VC9
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase beta


(Homo sapiens (Human))
BDBM359099
PNG
(US10220048, Compound AA9 | US10952992, No. AA9 | U...)
Show SMILES CCCc1csc(n1)[C@H](Cc1ccc(NS(O)(=O)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC |r|
Show InChI InChI=1S/C25H30N4O6S2/c1-3-7-20-16-36-24(26-20)22(15-18-10-12-19(13-11-18)29-37(32,33)34)27-23(30)21(28-25(31)35-2)14-17-8-5-4-6-9-17/h4-6,8-13,16,21-22,29H,3,7,14-15H2,1-2H3,(H,27,30)(H,28,31)(H,32,33,34)/t21-,22-/m0/s1
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AERPIO THERAPEUTICS, INC.

US Patent


Assay Description
HPTP-β inhibition can be tested by any method chosen by the formulator, for example, Amarasinge K. K. et al., “Design and Synthesis of Potent, N...


US Patent US10220048 (2019)


BindingDB Entry DOI: 10.7270/Q2VT1VC9
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase beta


(Homo sapiens (Human))
BDBM359099
PNG
(US10220048, Compound AA9 | US10952992, No. AA9 | U...)
Show SMILES CCCc1csc(n1)[C@H](Cc1ccc(NS(O)(=O)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC |r|
Show InChI InChI=1S/C25H30N4O6S2/c1-3-7-20-16-36-24(26-20)22(15-18-10-12-19(13-11-18)29-37(32,33)34)27-23(30)21(28-25(31)35-2)14-17-8-5-4-6-9-17/h4-6,8-13,16,21-22,29H,3,7,14-15H2,1-2H3,(H,27,30)(H,28,31)(H,32,33,34)/t21-,22-/m0/s1
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AERPIO PHARMACEUTICALS, INC.

US Patent


Assay Description
Non-limiting examples of the HPTP-β IC50 (μM) activity.


US Patent US10952992 (2021)


BindingDB Entry DOI: 10.7270/Q2FR00R3
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase beta


(Homo sapiens (Human))
BDBM359104
PNG
(US10220048, Compound AA14 | US10952992, No. AA14 |...)
Show SMILES CCc1nc(sc1C)[C@H](Cc1ccc(NS(O)(=O)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC |r|
Show InChI InChI=1S/C25H30N4O6S2/c1-4-20-16(2)36-24(27-20)22(15-18-10-12-19(13-11-18)29-37(32,33)34)26-23(30)21(28-25(31)35-3)14-17-8-6-5-7-9-17/h5-13,21-22,29H,4,14-15H2,1-3H3,(H,26,30)(H,28,31)(H,32,33,34)/t21-,22-/m0/s1
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AERPIO PHARMACEUTICALS, INC.

US Patent


Assay Description
Non-limiting examples of the HPTP-β IC50 (μM) activity.


US Patent US10952992 (2021)


BindingDB Entry DOI: 10.7270/Q2FR00R3
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase beta


(Homo sapiens (Human))
BDBM359118
PNG
(US10220048, Compound AA28 | US10952992, No. AA28 |...)
Show SMILES CCc1nc(cs1)[C@H](Cc1ccc(NS(O)(=O)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC |r|
Show InChI InChI=1S/C24H28N4O6S2/c1-3-22-25-21(15-35-22)19(13-17-9-11-18(12-10-17)28-36(31,32)33)26-23(29)20(27-24(30)34-2)14-16-7-5-4-6-8-16/h4-12,15,19-20,28H,3,13-14H2,1-2H3,(H,26,29)(H,27,30)(H,31,32,33)/t19-,20-/m0/s1
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AERPIO PHARMACEUTICALS, INC.

US Patent


Assay Description
Non-limiting examples of the HPTP-β IC50 (μM) activity.


US Patent US10952992 (2021)


BindingDB Entry DOI: 10.7270/Q2FR00R3
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase beta


(Homo sapiens (Human))
BDBM359118
PNG
(US10220048, Compound AA28 | US10952992, No. AA28 |...)
Show SMILES CCc1nc(cs1)[C@H](Cc1ccc(NS(O)(=O)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC |r|
Show InChI InChI=1S/C24H28N4O6S2/c1-3-22-25-21(15-35-22)19(13-17-9-11-18(12-10-17)28-36(31,32)33)26-23(29)20(27-24(30)34-2)14-16-7-5-4-6-8-16/h4-12,15,19-20,28H,3,13-14H2,1-2H3,(H,26,29)(H,27,30)(H,31,32,33)/t19-,20-/m0/s1
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TBA

Assay Description
Non-limiting examples of the HPTPβ IC50 (μM) activity.


Citation and Details

BindingDB Entry DOI: 10.7270/Q2668HD5
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase beta


(Homo sapiens (Human))
BDBM359118
PNG
(US10220048, Compound AA28 | US10952992, No. AA28 |...)
Show SMILES CCc1nc(cs1)[C@H](Cc1ccc(NS(O)(=O)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC |r|
Show InChI InChI=1S/C24H28N4O6S2/c1-3-22-25-21(15-35-22)19(13-17-9-11-18(12-10-17)28-36(31,32)33)26-23(29)20(27-24(30)34-2)14-16-7-5-4-6-8-16/h4-12,15,19-20,28H,3,13-14H2,1-2H3,(H,26,29)(H,27,30)(H,31,32,33)/t19-,20-/m0/s1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2RV0SPJ
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase beta


(Homo sapiens (Human))
BDBM359099
PNG
(US10220048, Compound AA9 | US10952992, No. AA9 | U...)
Show SMILES CCCc1csc(n1)[C@H](Cc1ccc(NS(O)(=O)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC |r|
Show InChI InChI=1S/C25H30N4O6S2/c1-3-7-20-16-36-24(26-20)22(15-18-10-12-19(13-11-18)29-37(32,33)34)27-23(30)21(28-25(31)35-2)14-17-8-5-4-6-9-17/h4-6,8-13,16,21-22,29H,3,7,14-15H2,1-2H3,(H,27,30)(H,28,31)(H,32,33,34)/t21-,22-/m0/s1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2RV0SPJ
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase beta


(Homo sapiens (Human))
BDBM359104
PNG
(US10220048, Compound AA14 | US10952992, No. AA14 |...)
Show SMILES CCc1nc(sc1C)[C@H](Cc1ccc(NS(O)(=O)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC |r|
Show InChI InChI=1S/C25H30N4O6S2/c1-4-20-16(2)36-24(27-20)22(15-18-10-12-19(13-11-18)29-37(32,33)34)26-23(30)21(28-25(31)35-3)14-17-8-6-5-7-9-17/h5-13,21-22,29H,4,14-15H2,1-3H3,(H,26,30)(H,28,31)(H,32,33,34)/t21-,22-/m0/s1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2RV0SPJ
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase beta


(Homo sapiens (Human))
BDBM359099
PNG
(US10220048, Compound AA9 | US10952992, No. AA9 | U...)
Show SMILES CCCc1csc(n1)[C@H](Cc1ccc(NS(O)(=O)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC |r|
Show InChI InChI=1S/C25H30N4O6S2/c1-3-7-20-16-36-24(26-20)22(15-18-10-12-19(13-11-18)29-37(32,33)34)27-23(30)21(28-25(31)35-2)14-17-8-5-4-6-9-17/h4-6,8-13,16,21-22,29H,3,7,14-15H2,1-2H3,(H,27,30)(H,28,31)(H,32,33,34)/t21-,22-/m0/s1
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TBA

Assay Description
Non-limiting examples of the HPTPβ IC50 (μM) activity.


Citation and Details

BindingDB Entry DOI: 10.7270/Q2668HD5
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase beta


(Homo sapiens (Human))
BDBM359104
PNG
(US10220048, Compound AA14 | US10952992, No. AA14 |...)
Show SMILES CCc1nc(sc1C)[C@H](Cc1ccc(NS(O)(=O)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC |r|
Show InChI InChI=1S/C25H30N4O6S2/c1-4-20-16(2)36-24(27-20)22(15-18-10-12-19(13-11-18)29-37(32,33)34)26-23(30)21(28-25(31)35-3)14-17-8-6-5-7-9-17/h5-13,21-22,29H,4,14-15H2,1-3H3,(H,26,30)(H,28,31)(H,32,33,34)/t21-,22-/m0/s1
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TBA

Assay Description
Non-limiting examples of the HPTPβ IC50 (μM) activity.


Citation and Details

BindingDB Entry DOI: 10.7270/Q2668HD5
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase beta


(Homo sapiens (Human))
BDBM359104
PNG
(US10220048, Compound AA14 | US10952992, No. AA14 |...)
Show SMILES CCc1nc(sc1C)[C@H](Cc1ccc(NS(O)(=O)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC |r|
Show InChI InChI=1S/C25H30N4O6S2/c1-4-20-16(2)36-24(27-20)22(15-18-10-12-19(13-11-18)29-37(32,33)34)26-23(30)21(28-25(31)35-3)14-17-8-6-5-7-9-17/h5-13,21-22,29H,4,14-15H2,1-3H3,(H,26,30)(H,28,31)(H,32,33,34)/t21-,22-/m0/s1
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AERPIO THERAPEUTICS, INC.

US Patent


Assay Description
HPTP-β inhibition can be tested by any method chosen by the formulator, for example, Amarasinge K. K. et al., “Design and Synthesis of Potent, N...


US Patent US10220048 (2019)


BindingDB Entry DOI: 10.7270/Q2VT1VC9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))
BDBM555123
PNG
(3-[(3-fluoro-2-methoxyphenyl)amino]-2-[3-(2-methox...)
Show SMILES COc1c(F)cccc1Nc1c([nH]c2CCNC(=O)c12)-c1ccncc1OCC(C)(C)OC
PDB
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n/an/a 0.113n/an/an/an/an/an/a


TBA

Assay Description
Exon 20-Mutant-EGFR(D770_N771insSVD): For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into either a...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70K0Q
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [669-770,'SVD',771-1210]


(Homo sapiens (Human))
BDBM555124
PNG
(3-{[2-(difluoromethoxy)-3-fluorophenyl]amino}-2-[3...)
Show SMILES COCCOc1cnccc1-c1[nH]c2CCNC(=O)c2c1Nc1cccc(F)c1OC(F)F
PDB
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TBA

Assay Description
Exon 20-Mutant-EGFR(D770_N771insSVD): For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into either a...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2H70K0Q
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50035476
PNG
(CHEMBL413530 | N-[(S)-1-(3-Amino-phenyl)-2-pyrroli...)
Show SMILES CN([C@H](CN1CCCC1)c1cccc(N)c1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C21H25Cl2N3O/c1-25(21(27)12-15-7-8-18(22)19(23)11-15)20(14-26-9-2-3-10-26)16-5-4-6-17(24)13-16/h4-8,11,13,20H,2-3,9-10,12,14,24H2,1H3/t20-/m1/s1
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University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitory activity against Opioid receptor kappa 1 in electrically stimulated mouse vas deferens (MVD) preparation.


J Med Chem 39: 1729-35 (1996)


Article DOI: 10.1021/jm950813b
BindingDB Entry DOI: 10.7270/Q27S7PFG
More data for this
Ligand-Target Pair
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