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Patent code US10280171

Compile Data Set for Download or QSAR
Found 183 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
PTPN11-E76K


(Homo sapiens (Human))
BDBM384120
PNG
(1-(3-(2,3- Dichlorophenyl)-1H- pyrazolo[3,4-b]- py...)
Show SMILES CNC1(C)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1S/C18H20Cl2N6/c1-18(21-2)6-8-26(9-7-18)13-10-22-16-15(24-25-17(16)23-13)11-4-3-5-12(19)14(11)20/h3-5,10,21H,6-9H2,1-2H3,(H,23,24,25)
PDB

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US Patent
n/an/a 2n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384191
PNG
((R)-8-(3-(3-Chloro-2-(methylamino)pyridin-4-yl)-1H...)
Show SMILES CNc1nccc(-c2n[nH]c3nc(cnc23)N2CCC3(CCC[C@H]3N)CC2)c1Cl
Show InChI InChI=1/C20H25ClN8/c1-23-18-15(21)12(4-8-24-18)16-17-19(28-27-16)26-14(11-25-17)29-9-6-20(7-10-29)5-2-3-13(20)22/h4,8,11,13H,2-3,5-7,9-10,22H2,1H3,(H,23,24)(H,26,27,28)/t13-/s2
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US Patent
n/an/a 20n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384163
PNG
((R)-8-(3-(2-chloro-3- methoxyphenyl)-1H- pyrazolo[...)
Show SMILES COc1cccc(-c2n[nH]c3nc(cnc23)N2CCC3(CCC[C@H]3N)CC2)c1Cl
Show InChI InChI=1/C21H25ClN6O/c1-29-14-5-2-4-13(17(14)22)18-19-20(27-26-18)25-16(12-24-19)28-10-8-21(9-11-28)7-3-6-15(21)23/h2,4-5,12,15H,3,6-11,23H2,1H3,(H,25,26,27)/t15-/s2
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US Patent
n/an/a 34n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384177
PNG
(8-(3-(2,3-Dichlorophenyl)-1H-pyrazolo[3,4-b]pyrazi...)
Show SMILES NC1[C@H](F)CCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1/C20H21Cl2FN6/c21-12-3-1-2-11(15(12)22)16-17-19(28-27-16)26-14(10-25-17)29-8-6-20(7-9-29)5-4-13(23)18(20)24/h1-3,10,13,18H,4-9,24H2,(H,26,27,28)/t13-,18?/s2
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US Patent
n/an/a 34n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384208
PNG
((1R)-8-[3-(3-amino- 2-chlorophenyl)-1H- pyrazolo[3...)
Show SMILES N[C@@H]1CCCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(N)c1Cl
Show InChI InChI=1/C20H24ClN7/c21-16-12(3-1-4-13(16)22)17-18-19(27-26-17)25-15(11-24-18)28-9-7-20(8-10-28)6-2-5-14(20)23/h1,3-4,11,14H,2,5-10,22-23H2,(H,25,26,27)/t14-/s2
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US Patent
n/an/a 35n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384163
PNG
((R)-8-(3-(2-chloro-3- methoxyphenyl)-1H- pyrazolo[...)
Show SMILES COc1cccc(-c2n[nH]c3nc(cnc23)N2CCC3(CCC[C@H]3N)CC2)c1Cl
Show InChI InChI=1/C21H25ClN6O/c1-29-14-5-2-4-13(17(14)22)18-19-20(27-26-18)25-16(12-24-19)28-10-8-21(9-11-28)7-3-6-15(21)23/h2,4-5,12,15H,3,6-11,23H2,1H3,(H,25,26,27)/t15-/s2
PDB

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US Patent
n/an/a 39n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384152
PNG
((S)-8-(3-(2,3-Dichlorophenyl)-1H-pyrazolo[3,4-b]py...)
Show SMILES N[C@@H]1COCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1/C19H20Cl2N6O/c20-12-3-1-2-11(15(12)21)16-17-18(26-25-16)24-14(8-23-17)27-6-4-19(5-7-27)10-28-9-13(19)22/h1-3,8,13H,4-7,9-10,22H2,(H,24,25,26)/t13-/s2
PDB

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US Patent
n/an/a 40n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384191
PNG
((R)-8-(3-(3-Chloro-2-(methylamino)pyridin-4-yl)-1H...)
Show SMILES CNc1nccc(-c2n[nH]c3nc(cnc23)N2CCC3(CCC[C@H]3N)CC2)c1Cl
Show InChI InChI=1/C20H25ClN8/c1-23-18-15(21)12(4-8-24-18)16-17-19(28-27-16)26-14(11-25-17)29-9-6-20(7-10-29)5-2-3-13(20)22/h4,8,11,13H,2-3,5-7,9-10,22H2,1H3,(H,23,24)(H,26,27,28)/t13-/s2
PDB

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n/an/a 43n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384184
PNG
(4-(6-(4-(Aminomethyl)-4-methylpiperidin-1-yl)-1H-p...)
Show SMILES CNc1nccc(-c2n[nH]c3nc(cnc23)N2CCC(C)(CN)CC2)c1Cl
Show InChI InChI=1S/C18H23ClN8/c1-18(10-20)4-7-27(8-5-18)12-9-23-15-14(25-26-17(15)24-12)11-3-6-22-16(21-2)13(11)19/h3,6,9H,4-5,7-8,10,20H2,1-2H3,(H,21,22)(H,24,25,26)
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US Patent
n/an/a 47n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384139
PNG
((1-(3-(3-Chloro-2-fluorophenyl)-1H-pyrazolo[3,4-b]...)
Show SMILES CC1(CN)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(Cl)c1F
Show InChI InChI=1S/C18H20ClFN6/c1-18(10-21)5-7-26(8-6-18)13-9-22-16-15(24-25-17(16)23-13)11-3-2-4-12(19)14(11)20/h2-4,9H,5-8,10,21H2,1H3,(H,23,24,25)
PDB

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US Patent
n/an/a 47n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384170
PNG
((4-Amino-1-(3-(2,3-dichlorophenyl)-1H-pyrazolo[3,4...)
Show SMILES NC1(CO)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1S/C17H18Cl2N6O/c18-11-3-1-2-10(13(11)19)14-15-16(24-23-14)22-12(8-21-15)25-6-4-17(20,9-26)5-7-25/h1-3,8,26H,4-7,9,20H2,(H,22,23,24)
PDB

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US Patent
n/an/a 53n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384141
PNG
((1-(3-(2-chloro-3- methoxy phenyl)-1H- pyrazolo[3,...)
Show SMILES COc1cccc(-c2n[nH]c3nc(cnc23)N2CCC(C)(CN)CC2)c1Cl
Show InChI InChI=1S/C19H23ClN6O/c1-19(11-21)6-8-26(9-7-19)14-10-22-17-16(24-25-18(17)23-14)12-4-3-5-13(27-2)15(12)20/h3-5,10H,6-9,11,21H2,1-2H3,(H,23,24,25)
PDB

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US Patent
n/an/a 55n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384192
PNG
(4-(6-(4-Amino-4-methylpiperidin-1-yl)-1H-pyrazolo[...)
Show SMILES CNc1nccc(-c2n[nH]c3nc(cnc23)N2CCC(C)(N)CC2)c1Cl
Show InChI InChI=1S/C17H21ClN8/c1-17(19)4-7-26(8-5-17)11-9-22-14-13(24-25-16(14)23-11)10-3-6-21-15(20-2)12(10)18/h3,6,9H,4-5,7-8,19H2,1-2H3,(H,20,21)(H,23,24,25)
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n/an/a 58n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384162
PNG
((R)-8-(3-(3-chloro-2- fluorophenyl)-1H- pyrazolo[3...)
Show SMILES N[C@@H]1CCCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(Cl)c1F
Show InChI InChI=1/C20H22ClFN6/c21-13-4-1-3-12(16(13)22)17-18-19(27-26-17)25-15(11-24-18)28-9-7-20(8-10-28)6-2-5-14(20)23/h1,3-4,11,14H,2,5-10,23H2,(H,25,26,27)/t14-/s2
PDB

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n/an/a 62n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384156
PNG
((S)-8-(3-(2-chloro-3- fluorophenyl)-1H- pyrazolo[3...)
Show SMILES N[C@@H]1COCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(F)c1Cl
Show InChI InChI=1/C19H20ClFN6O/c20-15-11(2-1-3-12(15)21)16-17-18(26-25-16)24-14(8-23-17)27-6-4-19(5-7-27)10-28-9-13(19)22/h1-3,8,13H,4-7,9-10,22H2,(H,24,25,26)/t13-/s2
PDB

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n/an/a 63n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384209
PNG
(3-{6-[4-(amino- methyl)-4-methyl- piperidin-1-yl]-...)
Show SMILES CC1(CN)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(N)c1Cl
Show InChI InChI=1S/C18H22ClN7/c1-18(10-20)5-7-26(8-6-18)13-9-22-16-15(24-25-17(16)23-13)11-3-2-4-12(21)14(11)19/h2-4,9H,5-8,10,20-21H2,1H3,(H,23,24,25)
PDB

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n/an/a 63n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384167
PNG
((R)-8-(3-(2- chlorophenyl)-1H- pyrazolo[3,4-b]- py...)
Show SMILES N[C@@H]1CCCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccccc1Cl
Show InChI InChI=1/C20H23ClN6/c21-14-5-2-1-4-13(14)17-18-19(26-25-17)24-16(12-23-18)27-10-8-20(9-11-27)7-3-6-15(20)22/h1-2,4-5,12,15H,3,6-11,22H2,(H,24,25,26)/t15-/s2
PDB

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n/an/a 64n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384207
PNG
((1R)-8-[3-(2-amino- 3-chloropyridin-4- yl)-1H-pyra...)
Show SMILES N[C@@H]1CCCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccnc(N)c1Cl
Show InChI InChI=1/C19H23ClN8/c20-14-11(3-7-23-17(14)22)15-16-18(27-26-15)25-13(10-24-16)28-8-5-19(6-9-28)4-1-2-12(19)21/h3,7,10,12H,1-2,4-6,8-9,21H2,(H2,22,23)(H,25,26,27)/t12-/s2
PDB

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n/an/a 65n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384178
PNG
(US10280171, Example 64B)
Show SMILES NC1[C@@H](F)CCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1/C20H21Cl2FN6/c21-12-3-1-2-11(15(12)22)16-17-19(28-27-16)26-14(10-25-17)29-8-6-20(7-9-29)5-4-13(23)18(20)24/h1-3,10,13,18H,4-9,24H2,(H,26,27,28)/t13-,18?/s2
PDB

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n/an/a 70n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384147
PNG
((1-(3-(4-Chloro-3-methoxyphenyl)-1H-pyrazolo[3,4-b...)
Show SMILES COc1cc(ccc1Cl)-c1n[nH]c2nc(cnc12)N1CCC(C)(CN)CC1
Show InChI InChI=1S/C19H23ClN6O/c1-19(11-21)5-7-26(8-6-19)15-10-22-17-16(24-25-18(17)23-15)12-3-4-13(20)14(9-12)27-2/h3-4,9-10H,5-8,11,21H2,1-2H3,(H,23,24,25)
PDB

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n/an/a 72n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384152
PNG
((S)-8-(3-(2,3-Dichlorophenyl)-1H-pyrazolo[3,4-b]py...)
Show SMILES N[C@@H]1COCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1/C19H20Cl2N6O/c20-12-3-1-2-11(15(12)21)16-17-18(26-25-16)24-14(8-23-17)27-6-4-19(5-7-27)10-28-9-13(19)22/h1-3,8,13H,4-7,9-10,22H2,(H,24,25,26)/t13-/s2
PDB

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US Patent
n/an/a 75n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384206
PNG
((2S,4R)-4-Amino-8-(3-(2-amino-3-chloropyridin-4-yl...)
Show SMILES N[C@@H]1C[C@@H](O)CC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccnc(N)c1Cl
Show InChI InChI=1/C19H23ClN8O/c20-14-11(1-4-23-17(14)22)15-16-18(27-26-15)25-13(9-24-16)28-5-2-19(3-6-28)8-10(29)7-12(19)21/h1,4,9-10,12,29H,2-3,5-8,21H2,(H2,22,23)(H,25,26,27)/t10-,12-/s2
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n/an/a 75n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384121
PNG
(3-(2,3-dichloro- phenyl)-6-(1,7-diaza- spiro[3.5]n...)
Show SMILES Clc1cccc(-c2n[nH]c3nc(cnc23)N2CCC3(CCN3)CC2)c1Cl
Show InChI InChI=1S/C18H18Cl2N6/c19-12-3-1-2-11(14(12)20)15-16-17(25-24-15)23-13(10-21-16)26-8-5-18(6-9-26)4-7-22-18/h1-3,10,22H,4-9H2,(H,23,24,25)
PDB

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n/an/a 79n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384141
PNG
((1-(3-(2-chloro-3- methoxy phenyl)-1H- pyrazolo[3,...)
Show SMILES COc1cccc(-c2n[nH]c3nc(cnc23)N2CCC(C)(CN)CC2)c1Cl
Show InChI InChI=1S/C19H23ClN6O/c1-19(11-21)6-8-26(9-7-19)14-10-22-17-16(24-25-18(17)23-14)12-4-3-5-13(27-2)15(12)20/h3-5,10H,6-9,11,21H2,1-2H3,(H,23,24,25)
PDB

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n/an/a 80n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384131
PNG
((R)-8-(3-(4-chloro- phenyl)-1H- pyrazolo[3,4-b]- p...)
Show SMILES N[C@@H]1CCCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccc(Cl)cc1
Show InChI InChI=1/C20H23ClN6/c21-14-5-3-13(4-6-14)17-18-19(26-25-17)24-16(12-23-18)27-10-8-20(9-11-27)7-1-2-15(20)22/h3-6,12,15H,1-2,7-11,22H2,(H,24,25,26)/t15-/s2
PDB

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n/an/a 82n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384207
PNG
((1R)-8-[3-(2-amino- 3-chloropyridin-4- yl)-1H-pyra...)
Show SMILES N[C@@H]1CCCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccnc(N)c1Cl
Show InChI InChI=1/C19H23ClN8/c20-14-11(3-7-23-17(14)22)15-16-18(27-26-15)25-13(10-24-16)28-8-5-19(6-9-28)4-1-2-12(19)21/h3,7,10,12H,1-2,4-6,8-9,21H2,(H2,22,23)(H,25,26,27)/t12-/s2
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n/an/a 83n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384208
PNG
((1R)-8-[3-(3-amino- 2-chlorophenyl)-1H- pyrazolo[3...)
Show SMILES N[C@@H]1CCCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(N)c1Cl
Show InChI InChI=1/C20H24ClN7/c21-16-12(3-1-4-13(16)22)17-18-19(27-26-17)25-15(11-24-18)28-9-7-20(8-10-28)6-2-5-14(20)23/h1,3-4,11,14H,2,5-10,22-23H2,(H,25,26,27)/t14-/s2
PDB

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n/an/a 84n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384122
PNG
(4-(aminomethyl)-1- (3-(2,3-dichloro- phenyl)-1H- p...)
Show SMILES NCC1(O)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1S/C17H18Cl2N6O/c18-11-3-1-2-10(13(11)19)14-15-16(24-23-14)22-12(8-21-15)25-6-4-17(26,9-20)5-7-25/h1-3,8,26H,4-7,9,20H2,(H,22,23,24)
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n/an/a 86n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384143
PNG
((1-(3-(2-chloro- phenyl)-1H- pyrazolo[3,4-b]- pyra...)
Show SMILES CC1(CN)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccccc1Cl
Show InChI InChI=1S/C18H21ClN6/c1-18(11-20)6-8-25(9-7-18)14-10-21-16-15(23-24-17(16)22-14)12-4-2-3-5-13(12)19/h2-5,10H,6-9,11,20H2,1H3,(H,22,23,24)
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n/an/a 87n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384179
PNG
(8-(3-(2,3-Dichlorophenyl)-1H-pyrazolo[3,4-b]pyrazi...)
Show SMILES NC1C(F)(F)CC[C@]11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1/C20H20Cl2F2N6/c21-12-3-1-2-11(14(12)22)15-16-17(29-28-15)27-13(10-26-16)30-8-6-19(7-9-30)4-5-20(23,24)18(19)25/h1-3,10,18H,4-9,25H2,(H,27,28,29)
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n/an/a 93n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384147
PNG
((1-(3-(4-Chloro-3-methoxyphenyl)-1H-pyrazolo[3,4-b...)
Show SMILES COc1cc(ccc1Cl)-c1n[nH]c2nc(cnc12)N1CCC(C)(CN)CC1
Show InChI InChI=1S/C19H23ClN6O/c1-19(11-21)5-7-26(8-6-19)15-10-22-17-16(24-25-18(17)23-15)12-3-4-13(20)14(9-12)27-2/h3-4,9-10H,5-8,11,21H2,1-2H3,(H,23,24,25)
PDB

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n/an/a 96n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384177
PNG
(8-(3-(2,3-Dichlorophenyl)-1H-pyrazolo[3,4-b]pyrazi...)
Show SMILES NC1[C@H](F)CCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1/C20H21Cl2FN6/c21-12-3-1-2-11(15(12)22)16-17-19(28-27-16)26-14(10-25-17)29-8-6-20(7-9-29)5-4-13(23)18(20)24/h1-3,10,13,18H,4-9,24H2,(H,26,27,28)/t13-,18?/s2
PDB

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n/an/a 98n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384184
PNG
(4-(6-(4-(Aminomethyl)-4-methylpiperidin-1-yl)-1H-p...)
Show SMILES CNc1nccc(-c2n[nH]c3nc(cnc23)N2CCC(C)(CN)CC2)c1Cl
Show InChI InChI=1S/C18H23ClN8/c1-18(10-20)4-7-27(8-5-18)12-9-23-15-14(25-26-17(15)24-12)11-3-6-22-16(21-2)13(11)19/h3,6,9H,4-5,7-8,10,20H2,1-2H3,(H,21,22)(H,24,25,26)
PDB

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n/an/a 99n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384193
PNG
((R)-N-(1-(1-(6-chloro-5-(3-chloro-2-(4-methoxybenz...)
Show SMILES COc1ccc(CNc2nccc(C(=O)c3ncc(nc3Cl)N3CCC(C)(CC3)[C@@H](C)NS(=O)C(C)(C)C)c2Cl)cc1
Show InChI InChI=1S/C30H38Cl2N6O3S/c1-19(37-42(40)29(2,3)4)30(5)12-15-38(16-13-30)23-18-34-25(27(32)36-23)26(39)22-11-14-33-28(24(22)31)35-17-20-7-9-21(41-6)10-8-20/h7-11,14,18-19,37H,12-13,15-17H2,1-6H3,(H,33,35)/t19-,42?/m1/s1
PDB

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n/an/a 100n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384139
PNG
((1-(3-(3-Chloro-2-fluorophenyl)-1H-pyrazolo[3,4-b]...)
Show SMILES CC1(CN)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(Cl)c1F
Show InChI InChI=1S/C18H20ClFN6/c1-18(10-21)5-7-26(8-6-18)13-9-22-16-15(24-25-17(16)23-13)11-3-2-4-12(19)14(11)20/h2-4,9H,5-8,10,21H2,1H3,(H,23,24,25)
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n/an/a 101n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384148
PNG
((R)-8-(3-(4-chloro-3- methoxyphenyl)-1H- pyrazolo[...)
Show SMILES COc1cc(ccc1Cl)-c1n[nH]c2nc(cnc12)N1CCC2(CCC[C@H]2N)CC1
Show InChI InChI=1/C21H25ClN6O/c1-29-15-11-13(4-5-14(15)22)18-19-20(27-26-18)25-17(12-24-19)28-9-7-21(8-10-28)6-2-3-16(21)23/h4-5,11-12,16H,2-3,6-10,23H2,1H3,(H,25,26,27)/t16-/s2
PDB

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n/an/a 102n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384153
PNG
((S)-8-(3-(2-chloro- phenyl)-1H- pyrazolo[3,4-b]- p...)
Show SMILES N[C@@H]1COCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccccc1Cl
Show InChI InChI=1/C19H21ClN6O/c20-13-4-2-1-3-12(13)16-17-18(25-24-16)23-15(9-22-17)26-7-5-19(6-8-26)11-27-10-14(19)21/h1-4,9,14H,5-8,10-11,21H2,(H,23,24,25)/t14-/s2
PDB

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n/an/a 103n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384129
PNG
(1-(3-(4-Chlorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-...)
Show SMILES CC1(N)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C17H19ClN6/c1-17(19)6-8-24(9-7-17)13-10-20-15-14(22-23-16(15)21-13)11-2-4-12(18)5-3-11/h2-5,10H,6-9,19H2,1H3,(H,21,22,23)
PDB

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n/an/a 103n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384170
PNG
((4-Amino-1-(3-(2,3-dichlorophenyl)-1H-pyrazolo[3,4...)
Show SMILES NC1(CO)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1S/C17H18Cl2N6O/c18-11-3-1-2-10(13(11)19)14-15-16(24-23-14)22-12(8-21-15)25-6-4-17(20,9-26)5-7-25/h1-3,8,26H,4-7,9,20H2,(H,22,23,24)
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n/an/a 104n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384171
PNG
(1-(3-(2,3-dichlo- rophenyl)-1H- pyrazolo[3,4-b]- p...)
Show SMILES NC1(CF)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1S/C17H17Cl2FN6/c18-11-3-1-2-10(13(11)19)14-15-16(25-24-14)23-12(8-22-15)26-6-4-17(21,9-20)5-7-26/h1-3,8H,4-7,9,21H2,(H,23,24,25)
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n/an/a 109n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384117
PNG
(1-(3-(2,3-dichlorophenyl)-1H-pyrazolo[3,4-b]pyrazi...)
Show SMILES CC1(N)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1S/C17H18Cl2N6/c1-17(20)5-7-25(8-6-17)12-9-21-15-14(23-24-16(15)22-12)10-3-2-4-11(18)13(10)19/h2-4,9H,5-8,20H2,1H3,(H,22,23,24)
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n/an/a 110n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384131
PNG
((R)-8-(3-(4-chloro- phenyl)-1H- pyrazolo[3,4-b]- p...)
Show SMILES N[C@@H]1CCCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccc(Cl)cc1
Show InChI InChI=1/C20H23ClN6/c21-14-5-3-13(4-6-14)17-18-19(26-25-17)24-16(12-23-18)27-10-8-20(9-11-27)7-1-2-15(20)22/h3-6,12,15H,1-2,7-11,22H2,(H,24,25,26)/t15-/s2
PDB

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n/an/a 118n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384167
PNG
((R)-8-(3-(2- chlorophenyl)-1H- pyrazolo[3,4-b]- py...)
Show SMILES N[C@@H]1CCCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccccc1Cl
Show InChI InChI=1/C20H23ClN6/c21-14-5-2-1-4-13(14)17-18-19(26-25-17)24-16(12-23-18)27-10-8-20(9-11-27)7-3-6-15(20)22/h1-2,4-5,12,15H,3,6-11,22H2,(H,24,25,26)/t15-/s2
PDB

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n/an/a 119n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384209
PNG
(3-{6-[4-(amino- methyl)-4-methyl- piperidin-1-yl]-...)
Show SMILES CC1(CN)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(N)c1Cl
Show InChI InChI=1S/C18H22ClN7/c1-18(10-20)5-7-26(8-6-18)13-9-22-16-15(24-25-17(16)23-13)11-3-2-4-12(21)14(11)19/h2-4,9H,5-8,10,20-21H2,1H3,(H,23,24,25)
PDB

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US Patent
n/an/a 119n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384185
PNG
(1-(3-(3-amino-2-chlorophenyl)-1H-pyrazolo[3,4-b]py...)
Show SMILES CC1(N)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(N)c1Cl
Show InChI InChI=1S/C17H20ClN7/c1-17(20)5-7-25(8-6-17)12-9-21-15-14(23-24-16(15)22-12)10-3-2-4-11(19)13(10)18/h2-4,9H,5-8,19-20H2,1H3,(H,22,23,24)
PDB

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US Patent
n/an/a 120n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384212
PNG
(4-[6-(4-amino-4- ethylpiperidin-1-yl)- 1H-pyrazolo...)
Show SMILES CCC1(N)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccnc(N)c1Cl
Show InChI InChI=1S/C17H21ClN8/c1-2-17(20)4-7-26(8-5-17)11-9-22-14-13(24-25-16(14)23-11)10-3-6-21-15(19)12(10)18/h3,6,9H,2,4-5,7-8,20H2,1H3,(H2,19,21)(H,23,24,25)
PDB

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US Patent
n/an/a 122n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384192
PNG
(4-(6-(4-Amino-4-methylpiperidin-1-yl)-1H-pyrazolo[...)
Show SMILES CNc1nccc(-c2n[nH]c3nc(cnc23)N2CCC(C)(N)CC2)c1Cl
Show InChI InChI=1S/C17H21ClN8/c1-17(19)4-7-26(8-5-17)11-9-22-14-13(24-25-16(14)23-11)10-3-6-21-15(20-2)12(10)18/h3,6,9H,4-5,7-8,19H2,1-2H3,(H,20,21)(H,23,24,25)
PDB

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US Patent
n/an/a 128n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384196
PNG
((S)-8-(3-(2-Amino-3-chloropyridin-4-yl)-1H-pyrazol...)
Show SMILES N[C@@H]1COCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccnc(N)c1Cl
Show InChI InChI=1/C18H21ClN8O/c19-13-10(1-4-22-16(13)21)14-15-17(26-25-14)24-12(7-23-15)27-5-2-18(3-6-27)9-28-8-11(18)20/h1,4,7,11H,2-3,5-6,8-9,20H2,(H2,21,22)(H,24,25,26)/t11-/s2
PDB

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n/an/a 132n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384129
PNG
(1-(3-(4-Chlorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-...)
Show SMILES CC1(N)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C17H19ClN6/c1-17(19)6-8-24(9-7-17)13-10-20-15-14(22-23-16(15)21-13)11-2-4-12(18)5-3-11/h2-5,10H,6-9,19H2,1H3,(H,21,22,23)
PDB

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US Patent
n/an/a 140n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384132
PNG
(1-(3-(3,4-dichloro- phenyl)-1H- pyrazolo[3,4-b]- p...)
Show SMILES CC1(N)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C17H18Cl2N6/c1-17(20)4-6-25(7-5-17)13-9-21-15-14(23-24-16(15)22-13)10-2-3-11(18)12(19)8-10/h2-3,8-9H,4-7,20H2,1H3,(H,22,23,24)
PDB

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US Patent
n/an/a 141n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384142
PNG
((1-(3-(3-chloro-2- methylphenyl)-1H- pyrazolo[3,4-...)
Show SMILES Cc1c(Cl)cccc1-c1n[nH]c2nc(cnc12)N1CCC(C)(CN)CC1
Show InChI InChI=1S/C19H23ClN6/c1-12-13(4-3-5-14(12)20)16-17-18(25-24-16)23-15(10-22-17)26-8-6-19(2,11-21)7-9-26/h3-5,10H,6-9,11,21H2,1-2H3,(H,23,24,25)
PDB

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n/an/a 142n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384138
PNG
(1-(3-(2-chloro-3- fluorophenyl)-1H- pyrazolo[3,4-b...)
Show SMILES CC1(N)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(F)c1Cl
Show InChI InChI=1S/C17H18ClFN6/c1-17(20)5-7-25(8-6-17)12-9-21-15-14(23-24-16(15)22-12)10-3-2-4-11(19)13(10)18/h2-4,9H,5-8,20H2,1H3,(H,22,23,24)
PDB

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US Patent
n/an/a 142n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384162
PNG
((R)-8-(3-(3-chloro-2- fluorophenyl)-1H- pyrazolo[3...)
Show SMILES N[C@@H]1CCCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(Cl)c1F
Show InChI InChI=1/C20H22ClFN6/c21-13-4-1-3-12(16(13)22)17-18-19(27-26-17)25-15(11-24-18)28-9-7-20(8-10-28)6-2-5-14(20)23/h1,3-4,11,14H,2,5-10,23H2,(H,25,26,27)/t14-/s2
PDB

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n/an/a 143n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384164
PNG
((R)-8-(3-(3-chloro-2- methylphenyl)-1H- pyrazolo[3...)
Show SMILES Cc1c(Cl)cccc1-c1n[nH]c2nc(cnc12)N1CCC2(CCC[C@H]2N)CC1
Show InChI InChI=1/C21H25ClN6/c1-13-14(4-2-5-15(13)22)18-19-20(27-26-18)25-17(12-24-19)28-10-8-21(9-11-28)7-3-6-16(21)23/h2,4-5,12,16H,3,6-11,23H2,1H3,(H,25,26,27)/t16-/s2
PDB

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US Patent
n/an/a 153n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384134
PNG
(1-(3-(2- Chlorophenyl)-1H- pyrazolo[3,4- b]pyrazin...)
Show SMILES CC1(N)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccccc1Cl
Show InChI InChI=1S/C17H19ClN6/c1-17(19)6-8-24(9-7-17)13-10-20-15-14(22-23-16(15)21-13)11-4-2-3-5-12(11)18/h2-5,10H,6-9,19H2,1H3,(H,21,22,23)
PDB

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US Patent
n/an/a 158n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384153
PNG
((S)-8-(3-(2-chloro- phenyl)-1H- pyrazolo[3,4-b]- p...)
Show SMILES N[C@@H]1COCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccccc1Cl
Show InChI InChI=1/C19H21ClN6O/c20-13-4-2-1-3-12(13)16-17-18(25-24-16)23-15(9-22-17)26-7-5-19(6-8-26)11-27-10-14(19)21/h1-4,9,14H,5-8,10-11,21H2,(H,23,24,25)/t14-/s2
PDB

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US Patent
n/an/a 158n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384127
PNG
((1-(3-(3,4-dichloro- phenyl)-1H- pyrazolo[3,4-b]- ...)
Show SMILES CC1(CN)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C18H20Cl2N6/c1-18(10-21)4-6-26(7-5-18)14-9-22-16-15(24-25-17(16)23-14)11-2-3-12(19)13(20)8-11/h2-3,8-9H,4-7,10,21H2,1H3,(H,23,24,25)
PDB

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US Patent
n/an/a 158n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384187
PNG
(4-(6-(4-(Aminomethyl)-4-methylpiperidin-1-yl)-1H-p...)
Show SMILES CC1(CN)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccnc(N)c1Cl
Show InChI InChI=1S/C17H21ClN8/c1-17(9-19)3-6-26(7-4-17)11-8-22-14-13(24-25-16(14)23-11)10-2-5-21-15(20)12(10)18/h2,5,8H,3-4,6-7,9,19H2,1H3,(H2,20,21)(H,23,24,25)
PDB

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US Patent
n/an/a 162n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384179
PNG
(8-(3-(2,3-Dichlorophenyl)-1H-pyrazolo[3,4-b]pyrazi...)
Show SMILES NC1C(F)(F)CC[C@]11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1/C20H20Cl2F2N6/c21-12-3-1-2-11(14(12)22)15-16-17(29-28-15)27-13(10-26-16)30-8-6-19(7-9-30)4-5-20(23,24)18(19)25/h1-3,10,18H,4-9,25H2,(H,27,28,29)
PDB

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n/an/a 165n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384130
PNG
((1-(3-(4-chloro- phenyl)-1H- pyrazolo[3,4-b]- pyra...)
Show SMILES CC1(CN)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C18H21ClN6/c1-18(11-20)6-8-25(9-7-18)14-10-21-16-15(23-24-17(16)22-14)12-2-4-13(19)5-3-12/h2-5,10H,6-9,11,20H2,1H3,(H,22,23,24)
PDB

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US Patent
n/an/a 169n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384124
PNG
(1-(3-(3-chloro- phenyl)-1H- pyrazolo[3,4-b]- pyraz...)
Show SMILES CC1(N)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(Cl)c1
Show InChI InChI=1S/C17H19ClN6/c1-17(19)5-7-24(8-6-17)13-10-20-15-14(22-23-16(15)21-13)11-3-2-4-12(18)9-11/h2-4,9-10H,5-8,19H2,1H3,(H,21,22,23)
PDB

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US Patent
n/an/a 172n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384186
PNG
(4-(6-(4-Amino-4-methylpiperidin-1-yl)-1H-pyrazolo[...)
Show SMILES CC1(N)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccnc(N)c1Cl
Show InChI InChI=1S/C16H19ClN8/c1-16(19)3-6-25(7-4-16)10-8-21-13-12(23-24-15(13)22-10)9-2-5-20-14(18)11(9)17/h2,5,8H,3-4,6-7,19H2,1H3,(H2,18,20)(H,22,23,24)
PDB

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n/an/a 174n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384143
PNG
((1-(3-(2-chloro- phenyl)-1H- pyrazolo[3,4-b]- pyra...)
Show SMILES CC1(CN)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccccc1Cl
Show InChI InChI=1S/C18H21ClN6/c1-18(11-20)6-8-25(9-7-18)14-10-21-16-15(23-24-17(16)22-14)12-4-2-3-5-13(12)19/h2-5,10H,6-9,11,20H2,1H3,(H,22,23,24)
PDB

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US Patent
n/an/a 178n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384193
PNG
((R)-N-(1-(1-(6-chloro-5-(3-chloro-2-(4-methoxybenz...)
Show SMILES COc1ccc(CNc2nccc(C(=O)c3ncc(nc3Cl)N3CCC(C)(CC3)[C@@H](C)NS(=O)C(C)(C)C)c2Cl)cc1
Show InChI InChI=1S/C30H38Cl2N6O3S/c1-19(37-42(40)29(2,3)4)30(5)12-15-38(16-13-30)23-18-34-25(27(32)36-23)26(39)22-11-14-33-28(24(22)31)35-17-20-7-9-21(41-6)10-8-20/h7-11,14,18-19,37H,12-13,15-17H2,1-6H3,(H,33,35)/t19-,42?/m1/s1
PDB

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n/an/a 180n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384154
PNG
((4S)-8-(3-(2-Chloro- 6-fluorophenyl)-1H- pyrazolo[...)
Show SMILES N[C@@H]1COCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1c(F)cccc1Cl
Show InChI InChI=1/C19H20ClFN6O/c20-11-2-1-3-12(21)15(11)16-17-18(26-25-16)24-14(8-23-17)27-6-4-19(5-7-27)10-28-9-13(19)22/h1-3,8,13H,4-7,9-10,22H2,(H,24,25,26)/t13-/s2
PDB

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n/an/a 186n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384142
PNG
((1-(3-(3-chloro-2- methylphenyl)-1H- pyrazolo[3,4-...)
Show SMILES Cc1c(Cl)cccc1-c1n[nH]c2nc(cnc12)N1CCC(C)(CN)CC1
Show InChI InChI=1S/C19H23ClN6/c1-12-13(4-3-5-14(12)20)16-17-18(25-24-16)23-15(10-22-17)26-8-6-19(2,11-21)7-9-26/h3-5,10H,6-9,11,21H2,1-2H3,(H,23,24,25)
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n/an/a 190n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384185
PNG
(1-(3-(3-amino-2-chlorophenyl)-1H-pyrazolo[3,4-b]py...)
Show SMILES CC1(N)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(N)c1Cl
Show InChI InChI=1S/C17H20ClN7/c1-17(20)5-7-25(8-6-17)12-9-21-15-14(23-24-16(15)22-12)10-3-2-4-11(19)13(10)18/h2-4,9H,5-8,19-20H2,1H3,(H,22,23,24)
PDB

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n/an/a 191n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384159
PNG
((R)-8-(3-(3,4-dichloro- phenyl)-1H- pyrazolo[3,4-b...)
Show SMILES N[C@@H]1CCCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C20H22Cl2N6/c21-13-4-3-12(10-14(13)22)17-18-19(27-26-17)25-16(11-24-18)28-8-6-20(7-9-28)5-1-2-15(20)23/h3-4,10-11,15H,1-2,5-9,23H2,(H,25,26,27)/t15-/s2
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n/an/a 193n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384121
PNG
(3-(2,3-dichloro- phenyl)-6-(1,7-diaza- spiro[3.5]n...)
Show SMILES Clc1cccc(-c2n[nH]c3nc(cnc23)N2CCC3(CCN3)CC2)c1Cl
Show InChI InChI=1S/C18H18Cl2N6/c19-12-3-1-2-11(14(12)20)15-16-17(25-24-15)23-13(10-21-16)26-8-5-18(6-9-26)4-7-22-18/h1-3,10,22H,4-9H2,(H,23,24,25)
PDB

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n/an/a 196n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384169
PNG
((R)-8-(3-(3-chloro- pyridin-4-y l)-1H- pyrazolo[3,...)
Show SMILES N[C@@H]1CCCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccncc1Cl
Show InChI InChI=1/C19H22ClN7/c20-13-10-22-7-3-12(13)16-17-18(26-25-16)24-15(11-23-17)27-8-5-19(6-9-27)4-1-2-14(19)21/h3,7,10-11,14H,1-2,4-6,8-9,21H2,(H,24,25,26)/t14-/s2
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n/an/a 200n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384154
PNG
((4S)-8-(3-(2-Chloro- 6-fluorophenyl)-1H- pyrazolo[...)
Show SMILES N[C@@H]1COCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1c(F)cccc1Cl
Show InChI InChI=1/C19H20ClFN6O/c20-11-2-1-3-12(21)15(11)16-17-18(26-25-16)24-14(8-23-17)27-6-4-19(5-7-27)10-28-9-13(19)22/h1-3,8,13H,4-7,9-10,22H2,(H,24,25,26)/t13-/s2
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n/an/a 203n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384138
PNG
(1-(3-(2-chloro-3- fluorophenyl)-1H- pyrazolo[3,4-b...)
Show SMILES CC1(N)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(F)c1Cl
Show InChI InChI=1S/C17H18ClFN6/c1-17(20)5-7-25(8-6-17)12-9-21-15-14(23-24-16(15)22-12)10-3-2-4-11(19)13(10)18/h2-4,9H,5-8,20H2,1H3,(H,22,23,24)
PDB

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n/an/a 204n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384122
PNG
(4-(aminomethyl)-1- (3-(2,3-dichloro- phenyl)-1H- p...)
Show SMILES NCC1(O)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1S/C17H18Cl2N6O/c18-11-3-1-2-10(13(11)19)14-15-16(24-23-14)22-12(8-21-15)25-6-4-17(26,9-20)5-7-25/h1-3,8,26H,4-7,9,20H2,(H,22,23,24)
PDB

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n/an/a 204n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384202
PNG
(3-(2,3-Dichlorophenyl)-6-(2,8-diazaspiro[4.5]decan...)
Show SMILES Cc1c(N)nccc1C(=N)c1ncc(nc1N)N1CCC2(CCC[C@H]2N)CC1
Show InChI InChI=1S/C20H28N8/c1-12-13(4-8-25-18(12)23)16(22)17-19(24)27-15(11-26-17)28-9-6-20(7-10-28)5-2-3-14(20)21/h4,8,11,14,22H,2-3,5-7,9-10,21H2,1H3,(H2,23,25)(H2,24,27)/t14-/m1/s1
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n/an/a 205n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384140
PNG
(1-(3-(3-chloro-2- fluorophenyl)-1H- pyrazolo[3,4-b...)
Show SMILES CC1(N)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(Cl)c1F
Show InChI InChI=1S/C17H18ClFN6/c1-17(20)5-7-25(8-6-17)12-9-21-15-14(23-24-16(15)22-12)10-3-2-4-11(18)13(10)19/h2-4,9H,5-8,20H2,1H3,(H,22,23,24)
PDB

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n/an/a 213n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384178
PNG
(US10280171, Example 64B)
Show SMILES NC1[C@@H](F)CCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1/C20H21Cl2FN6/c21-12-3-1-2-11(15(12)22)16-17-19(28-27-16)26-14(10-25-17)29-8-6-20(7-9-29)5-4-13(23)18(20)24/h1-3,10,13,18H,4-9,24H2,(H,26,27,28)/t13-,18?/s2
PDB

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n/an/a 221n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384174
PNG
((4-amino-1-(3-(2- chlorophenyl)-1H- pyrazolo[3,4-b...)
Show SMILES NC1(CO)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccccc1Cl
Show InChI InChI=1S/C17H19ClN6O/c18-12-4-2-1-3-11(12)14-15-16(23-22-14)21-13(9-20-15)24-7-5-17(19,10-25)6-8-24/h1-4,9,25H,5-8,10,19H2,(H,21,22,23)
PDB

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n/an/a 221n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384151
PNG
(4-(Aminomethyl)-1-(3-(2-chloro-3-fluorophenyl)-1H-...)
Show SMILES NCC1(O)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(F)c1Cl
Show InChI InChI=1S/C17H18ClFN6O/c18-13-10(2-1-3-11(13)19)14-15-16(24-23-14)22-12(8-21-15)25-6-4-17(26,9-20)5-7-25/h1-3,8,26H,4-7,9,20H2,(H,22,23,24)
PDB

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n/an/a 223n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384166
PNG
((R)-8-(3-(2-chloro- pyridin-3-yl)-1H- pyrazolo[3,4...)
Show SMILES N[C@@H]1CCCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccnc1Cl
Show InChI InChI=1/C19H22ClN7/c20-17-12(3-2-8-22-17)15-16-18(26-25-15)24-14(11-23-16)27-9-6-19(7-10-27)5-1-4-13(19)21/h2-3,8,11,13H,1,4-7,9-10,21H2,(H,24,25,26)/t13-/s2
PDB

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n/an/a 224n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384179
PNG
(8-(3-(2,3-Dichlorophenyl)-1H-pyrazolo[3,4-b]pyrazi...)
Show SMILES NC1C(F)(F)CC[C@]11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1/C20H20Cl2F2N6/c21-12-3-1-2-11(14(12)22)15-16-17(29-28-15)27-13(10-26-16)30-8-6-19(7-9-30)4-5-20(23,24)18(19)25/h1-3,10,18H,4-9,25H2,(H,27,28,29)
PDB

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n/an/a 235n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384187
PNG
(4-(6-(4-(Aminomethyl)-4-methylpiperidin-1-yl)-1H-p...)
Show SMILES CC1(CN)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccnc(N)c1Cl
Show InChI InChI=1S/C17H21ClN8/c1-17(9-19)3-6-26(7-4-17)11-8-22-14-13(24-25-16(14)23-11)10-2-5-21-15(20)12(10)18/h2,5,8H,3-4,6-7,9,19H2,1H3,(H2,20,21)(H,23,24,25)
PDB

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n/an/a 246n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384186
PNG
(4-(6-(4-Amino-4-methylpiperidin-1-yl)-1H-pyrazolo[...)
Show SMILES CC1(N)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccnc(N)c1Cl
Show InChI InChI=1S/C16H19ClN8/c1-16(19)3-6-25(7-4-16)10-8-21-13-12(23-24-15(13)22-10)9-2-5-20-14(18)11(9)17/h2,5,8H,3-4,6-7,19H2,1H3,(H2,18,20)(H,22,23,24)
PDB

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n/an/a 253n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384146
PNG
(1-(3-(2-chloro-6- fluorophenyl)-1H- pyrazolo[3,4-b...)
Show SMILES CC1(N)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1c(F)cccc1Cl
Show InChI InChI=1S/C17H18ClFN6/c1-17(20)5-7-25(8-6-17)12-9-21-15-14(23-24-16(15)22-12)13-10(18)3-2-4-11(13)19/h2-4,9H,5-8,20H2,1H3,(H,22,23,24)
PDB

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n/an/a 284n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384149
PNG
((1-(3-(3-chloro-5- methoxyphenyl)-1H- pyrazolo[3,4...)
Show SMILES COc1cc(Cl)cc(c1)-c1n[nH]c2nc(cnc12)N1CCC(C)(CN)CC1
Show InChI InChI=1S/C19H23ClN6O/c1-19(11-21)3-5-26(6-4-19)15-10-22-17-16(24-25-18(17)23-15)12-7-13(20)9-14(8-12)27-2/h7-10H,3-6,11,21H2,1-2H3,(H,23,24,25)
PDB

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n/an/a 304n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384157
PNG
((R)-8-(3-(3-chloro- phenyl)-1H- pyrazolo[3,4-b]- p...)
Show SMILES N[C@@H]1CCCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(Cl)c1
Show InChI InChI=1/C20H23ClN6/c21-14-4-1-3-13(11-14)17-18-19(26-25-17)24-16(12-23-18)27-9-7-20(8-10-27)6-2-5-15(20)22/h1,3-4,11-12,15H,2,5-10,22H2,(H,24,25,26)/t15-/s2
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n/an/a 304n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384130
PNG
((1-(3-(4-chloro- phenyl)-1H- pyrazolo[3,4-b]- pyra...)
Show SMILES CC1(CN)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C18H21ClN6/c1-18(11-20)6-8-25(9-7-18)14-10-21-16-15(23-24-17(16)22-14)12-2-4-13(19)5-3-12/h2-5,10H,6-9,11,20H2,1H3,(H,22,23,24)
PDB

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n/an/a 309n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384175
PNG
((4-amino-1-(3-(2- chloro-3-fluoro- phenyl)-1H- pyr...)
Show SMILES NC1(CO)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(F)c1Cl
Show InChI InChI=1S/C17H18ClFN6O/c18-13-10(2-1-3-11(13)19)14-15-16(24-23-14)22-12(8-21-15)25-6-4-17(20,9-26)5-7-25/h1-3,8,26H,4-7,9,20H2,(H,22,23,24)
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n/an/a 310n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384165
PNG
((R)-8-(3-(3-chloro-5- methoxyphenyl)-1H- pyrazolo[...)
Show SMILES COc1cc(Cl)cc(c1)-c1n[nH]c2nc(cnc12)N1CCC2(CCC[C@H]2N)CC1
Show InChI InChI=1/C21H25ClN6O/c1-29-15-10-13(9-14(22)11-15)18-19-20(27-26-18)25-17(12-24-19)28-7-5-21(6-8-28)4-2-3-16(21)23/h9-12,16H,2-8,23H2,1H3,(H,25,26,27)/t16-/s2
PDB

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n/an/a 313n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384173
PNG
(4-(aminomethyl)-1- (3-(2-chlorophenyl)- 1H-pyrazol...)
Show SMILES NCC1(O)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccccc1Cl
Show InChI InChI=1S/C17H19ClN6O/c18-12-4-2-1-3-11(12)14-15-16(23-22-14)21-13(9-20-15)24-7-5-17(25,10-19)6-8-24/h1-4,9,25H,5-8,10,19H2,(H,21,22,23)
PDB

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US Patent
n/an/a 317n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384150
PNG
((1-(3-(2-chloro- pyridin-3-yl)-1H- pyrazolo[3,4-b]...)
Show SMILES CC1(CN)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccnc1Cl
Show InChI InChI=1S/C17H20ClN7/c1-17(10-19)4-7-25(8-5-17)12-9-21-14-13(23-24-16(14)22-12)11-3-2-6-20-15(11)18/h2-3,6,9H,4-5,7-8,10,19H2,1H3,(H,22,23,24)
PDB

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n/an/a 320n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384134
PNG
(1-(3-(2- Chlorophenyl)-1H- pyrazolo[3,4- b]pyrazin...)
Show SMILES CC1(N)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccccc1Cl
Show InChI InChI=1S/C17H19ClN6/c1-17(19)6-8-24(9-7-17)13-10-20-15-14(22-23-16(15)21-13)11-4-2-3-5-12(11)18/h2-5,10H,6-9,19H2,1H3,(H,21,22,23)
PDB

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n/an/a 326n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384124
PNG
(1-(3-(3-chloro- phenyl)-1H- pyrazolo[3,4-b]- pyraz...)
Show SMILES CC1(N)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(Cl)c1
Show InChI InChI=1S/C17H19ClN6/c1-17(19)5-7-24(8-6-17)13-10-20-15-14(22-23-16(15)21-13)11-3-2-4-12(18)9-11/h2-4,9-10H,5-8,19H2,1H3,(H,21,22,23)
PDB

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n/an/a 333n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384171
PNG
(1-(3-(2,3-dichlo- rophenyl)-1H- pyrazolo[3,4-b]- p...)
Show SMILES NC1(CF)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1S/C17H17Cl2FN6/c18-11-3-1-2-10(13(11)19)14-15-16(25-24-14)23-12(8-22-15)26-6-4-17(21,9-20)5-7-26/h1-3,8H,4-7,9,21H2,(H,23,24,25)
PDB

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n/an/a 338n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384160
PNG
((R)-8-(3-(3-chloro-4- fluorophenyl)-1H- pyrazolo[3...)
Show SMILES N[C@@H]1CCCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccc(F)c(Cl)c1
Show InChI InChI=1/C20H22ClFN6/c21-13-10-12(3-4-14(13)22)17-18-19(27-26-17)25-16(11-24-18)28-8-6-20(7-9-28)5-1-2-15(20)23/h3-4,10-11,15H,1-2,5-9,23H2,(H,25,26,27)/t15-/s2
PDB

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n/an/a 343n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384158
PNG
((R)-8-(3-(3,5-dichloro- phenyl)-1H- pyrazolo[3,4-b...)
Show SMILES N[C@@H]1CCCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1/C20H22Cl2N6/c21-13-8-12(9-14(22)10-13)17-18-19(27-26-17)25-16(11-24-18)28-6-4-20(5-7-28)3-1-2-15(20)23/h8-11,15H,1-7,23H2,(H,25,26,27)/t15-/s2
PDB

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n/an/a 355n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384123
PNG
((1-(3-(3-chloro- phenyl)-1H- pyrazolo[3,4-b]- pyra...)
Show SMILES CC1(CN)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(Cl)c1
Show InChI InChI=1S/C18H21ClN6/c1-18(11-20)5-7-25(8-6-18)14-10-21-16-15(23-24-17(16)22-14)12-3-2-4-13(19)9-12/h2-4,9-10H,5-8,11,20H2,1H3,(H,22,23,24)
PDB

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n/an/a 367n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384204
PNG
(4-(6-(4-(Aminomethyl)-4-methylpiperidin-1-yl)-1H-p...)
Show SMILES Cc1c(N)nccc1-c1n[nH]c2nc(cnc12)N1CCC(C)(CN)CC1
Show InChI InChI=1S/C18H24N8/c1-11-12(3-6-21-16(11)20)14-15-17(25-24-14)23-13(9-22-15)26-7-4-18(2,10-19)5-8-26/h3,6,9H,4-5,7-8,10,19H2,1-2H3,(H2,20,21)(H,23,24,25)
PDB

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n/an/a 377n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384155
PNG
((S)-8-(3-(2-chloro- pyridin-3-yl)-1H- pyrazolo[3,4...)
Show SMILES N[C@@H]1COCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccnc1Cl
Show InChI InChI=1/C18H20ClN7O/c19-16-11(2-1-5-21-16)14-15-17(25-24-14)23-13(8-22-15)26-6-3-18(4-7-26)10-27-9-12(18)20/h1-2,5,8,12H,3-4,6-7,9-10,20H2,(H,23,24,25)/t12-/s2
PDB

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n/an/a 394n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384174
PNG
((4-amino-1-(3-(2- chlorophenyl)-1H- pyrazolo[3,4-b...)
Show SMILES NC1(CO)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccccc1Cl
Show InChI InChI=1S/C17H19ClN6O/c18-12-4-2-1-3-11(12)14-15-16(23-22-14)21-13(9-20-15)24-7-5-17(19,10-25)6-8-24/h1-4,9,25H,5-8,10,19H2,(H,21,22,23)
PDB

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n/an/a 401n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384126
PNG
(1-(3-(3,5-dichloro- phenyl)-1H- pyrazolo[3,4-b]- p...)
Show SMILES CC1(N)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C17H18Cl2N6/c1-17(20)2-4-25(5-3-17)13-9-21-15-14(23-24-16(15)22-13)10-6-11(18)8-12(19)7-10/h6-9H,2-5,20H2,1H3,(H,22,23,24)
PDB

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n/an/a 404n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384216
PNG
(4-[6-(4-amino-4- methylpiperidin-1- yl)-1H-pyrazol...)
Show SMILES CC1(N)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cc(N)ccc1Cl
Show InChI InChI=1S/C17H20ClN7/c1-17(20)4-6-25(7-5-17)13-9-21-15-14(23-24-16(15)22-13)11-8-10(19)2-3-12(11)18/h2-3,8-9H,4-7,19-20H2,1H3,(H,22,23,24)
PDB

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US Patent
n/an/a 406n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384199
PNG
((4-Amino-1-(3-(2-amino-3-chloropyridin-4-yl)-1H-py...)
Show SMILES Nc1nccc(-c2n[nH]c3nc(cnc23)N2CCC(N)(CO)CC2)c1Cl
Show InChI InChI=1S/C16H19ClN8O/c17-11-9(1-4-20-14(11)18)12-13-15(24-23-12)22-10(7-21-13)25-5-2-16(19,8-26)3-6-25/h1,4,7,26H,2-3,5-6,8,19H2,(H2,18,20)(H,22,23,24)
PDB

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n/an/a 422n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384195
PNG
(7-(3-(2-Amino-3-chloropyridin-4-yl)-1H-pyrazolo[3,...)
Show SMILES NC1CCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccnc(N)c1Cl
Show InChI InChI=1/C18H21ClN8/c19-13-10(2-6-22-16(13)21)14-15-17(26-25-14)24-12(9-23-15)27-7-4-18(5-8-27)3-1-11(18)20/h2,6,9,11H,1,3-5,7-8,20H2,(H2,21,22)(H,24,25,26)
PDB

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n/an/a 427n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384137
PNG
(1-(3-(2-chloro- pyridin-3-yl)-1H- pyrazolo[3,4-b]-...)
Show SMILES CC1(N)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccnc1Cl
Show InChI InChI=1S/C16H18ClN7/c1-16(18)4-7-24(8-5-16)11-9-20-13-12(22-23-15(13)21-11)10-3-2-6-19-14(10)17/h2-3,6,9H,4-5,7-8,18H2,1H3,(H,21,22,23)
PDB

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US Patent
n/an/a 428n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384205
PNG
((R)-8-(3-(2-amino-5-chloropyridin-4-yl)-1H-pyrazol...)
Show SMILES N[C@@H]1CCCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cc(N)ncc1Cl
Show InChI InChI=1/C19H23ClN8/c20-12-9-23-14(22)8-11(12)16-17-18(27-26-16)25-15(10-24-17)28-6-4-19(5-7-28)3-1-2-13(19)21/h8-10,13H,1-7,21H2,(H2,22,23)(H,25,26,27)/t13-/s2
PDB

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n/an/a 429n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384157
PNG
((R)-8-(3-(3-chloro- phenyl)-1H- pyrazolo[3,4-b]- p...)
Show SMILES N[C@@H]1CCCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(Cl)c1
Show InChI InChI=1/C20H23ClN6/c21-14-4-1-3-13(11-14)17-18-19(26-25-17)24-16(12-23-18)27-9-7-20(8-10-27)6-2-5-15(20)22/h1,3-4,11-12,15H,2,5-10,22H2,(H,24,25,26)/t15-/s2
PDB

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n/an/a 429n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384179
PNG
(8-(3-(2,3-Dichlorophenyl)-1H-pyrazolo[3,4-b]pyrazi...)
Show SMILES NC1C(F)(F)CC[C@]11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1/C20H20Cl2F2N6/c21-12-3-1-2-11(14(12)22)15-16-17(29-28-15)27-13(10-26-16)30-8-6-19(7-9-30)4-5-20(23,24)18(19)25/h1-3,10,18H,4-9,25H2,(H,27,28,29)
PDB

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n/an/a 471n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384123
PNG
((1-(3-(3-chloro- phenyl)-1H- pyrazolo[3,4-b]- pyra...)
Show SMILES CC1(CN)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(Cl)c1
Show InChI InChI=1S/C18H21ClN6/c1-18(11-20)5-7-25(8-6-18)14-10-21-16-15(23-24-17(16)22-14)12-3-2-4-13(19)9-12/h2-4,9-10H,5-8,11,20H2,1H3,(H,22,23,24)
PDB

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n/an/a 482n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384196
PNG
((S)-8-(3-(2-Amino-3-chloropyridin-4-yl)-1H-pyrazol...)
Show SMILES N[C@@H]1COCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccnc(N)c1Cl
Show InChI InChI=1/C18H21ClN8O/c19-13-10(1-4-22-16(13)21)14-15-17(26-25-14)24-12(7-23-15)27-5-2-18(3-6-27)9-28-8-11(18)20/h1,4,7,11H,2-3,5-6,8-9,20H2,(H2,21,22)(H,24,25,26)/t11-/s2
PDB

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n/an/a 483n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384160
PNG
((R)-8-(3-(3-chloro-4- fluorophenyl)-1H- pyrazolo[3...)
Show SMILES N[C@@H]1CCCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccc(F)c(Cl)c1
Show InChI InChI=1/C20H22ClFN6/c21-13-10-12(3-4-14(13)22)17-18-19(27-26-17)25-16(11-24-18)28-8-6-20(7-9-28)5-1-2-15(20)23/h3-4,10-11,15H,1-2,5-9,23H2,(H,25,26,27)/t15-/s2
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n/an/a 493n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384215
PNG
((4S)-8-[3-(2-amino- 5-chloropyridin-4- yl)-1H-pyra...)
Show SMILES N[C@@H]1COCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cc(N)ncc1Cl
Show InChI InChI=1/C18H21ClN8O/c19-11-6-22-13(21)5-10(11)15-16-17(26-25-15)24-14(7-23-16)27-3-1-18(2-4-27)9-28-8-12(18)20/h5-7,12H,1-4,8-9,20H2,(H2,21,22)(H,24,25,26)/t12-/s2
PDB

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n/an/a 504n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384205
PNG
((R)-8-(3-(2-amino-5-chloropyridin-4-yl)-1H-pyrazol...)
Show SMILES N[C@@H]1CCCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cc(N)ncc1Cl
Show InChI InChI=1/C19H23ClN8/c20-12-9-23-14(22)8-11(12)16-17-18(27-26-16)25-15(10-24-17)28-6-4-19(5-7-28)3-1-2-13(19)21/h8-10,13H,1-7,21H2,(H2,22,23)(H,25,26,27)/t13-/s2
PDB

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n/an/a 509n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384133
PNG
(1-(3-(3-Chloro-4- fluorophenyl)-1H- pyrazolo[3,4-b...)
Show SMILES CC1(N)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C17H18ClFN6/c1-17(20)4-6-25(7-5-17)13-9-21-15-14(23-24-16(15)22-13)10-2-3-12(19)11(18)8-10/h2-3,8-9H,4-7,20H2,1H3,(H,22,23,24)
PDB

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n/an/a 510n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384128
PNG
((1-(3-(3-Chloro-4- fluorophenyl)-1H- pyrazolo[3,4-...)
Show SMILES CC1(CN)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C18H20ClFN6/c1-18(10-21)4-6-26(7-5-18)14-9-22-16-15(24-25-17(16)23-14)11-2-3-13(20)12(19)8-11/h2-3,8-9H,4-7,10,21H2,1H3,(H,23,24,25)
PDB

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n/an/a 521n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384212
PNG
(4-[6-(4-amino-4- ethylpiperidin-1-yl)- 1H-pyrazolo...)
Show SMILES CCC1(N)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccnc(N)c1Cl
Show InChI InChI=1S/C17H21ClN8/c1-2-17(20)4-7-26(8-5-17)11-9-22-14-13(24-25-16(14)23-11)10-3-6-21-15(19)12(10)18/h3,6,9H,2,4-5,7-8,20H2,1H3,(H2,19,21)(H,23,24,25)
PDB

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n/an/a 529n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384210
PNG
(4-{6-[4-(amino- methyl)-4-methyl- piperidin-1-yl]-...)
Show SMILES CC1(CN)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cc(N)ncc1Cl
Show InChI InChI=1S/C17H21ClN8/c1-17(9-19)2-4-26(5-3-17)13-8-22-15-14(24-25-16(15)23-13)10-6-12(20)21-7-11(10)18/h6-8H,2-5,9,19H2,1H3,(H2,20,21)(H,23,24,25)
PDB

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n/an/a 533n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384133
PNG
(1-(3-(3-Chloro-4- fluorophenyl)-1H- pyrazolo[3,4-b...)
Show SMILES CC1(N)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C17H18ClFN6/c1-17(20)4-6-25(7-5-17)13-9-21-15-14(23-24-16(15)22-13)10-2-3-12(19)11(18)8-10/h2-3,8-9H,4-7,20H2,1H3,(H,22,23,24)
PDB

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n/an/a 534n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384169
PNG
((R)-8-(3-(3-chloro- pyridin-4-y l)-1H- pyrazolo[3,...)
Show SMILES N[C@@H]1CCCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccncc1Cl
Show InChI InChI=1/C19H22ClN7/c20-13-10-22-7-3-12(13)16-17-18(26-25-16)24-15(11-23-17)27-8-5-19(6-9-27)4-1-2-14(19)21/h3,7,10-11,14H,1-2,4-6,8-9,21H2,(H,24,25,26)/t14-/s2
PDB

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n/an/a 552n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384127
PNG
((1-(3-(3,4-dichloro- phenyl)-1H- pyrazolo[3,4-b]- ...)
Show SMILES CC1(CN)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C18H20Cl2N6/c1-18(10-21)4-6-26(7-5-18)14-9-22-16-15(24-25-17(16)23-14)11-2-3-12(19)13(20)8-11/h2-3,8-9H,4-7,10,21H2,1H3,(H,23,24,25)
PDB

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n/an/a 562n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384128
PNG
((1-(3-(3-Chloro-4- fluorophenyl)-1H- pyrazolo[3,4-...)
Show SMILES CC1(CN)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C18H20ClFN6/c1-18(10-21)4-6-26(7-5-18)14-9-22-16-15(24-25-17(16)23-14)11-2-3-13(20)12(19)8-11/h2-3,8-9H,4-7,10,21H2,1H3,(H,23,24,25)
PDB

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n/an/a 569n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384161
PNG
((R)-8-(3-(3- (trifluoromethyl)- phenyl)-1H- pyrazo...)
Show SMILES N[C@@H]1CCCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1/C21H23F3N6/c22-21(23,24)14-4-1-3-13(11-14)17-18-19(29-28-17)27-16(12-26-18)30-9-7-20(8-10-30)6-2-5-15(20)25/h1,3-4,11-12,15H,2,5-10,25H2,(H,27,28,29)/t15-/s2
PDB

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n/an/a 586n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384216
PNG
(4-[6-(4-amino-4- methylpiperidin-1- yl)-1H-pyrazol...)
Show SMILES CC1(N)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cc(N)ccc1Cl
Show InChI InChI=1S/C17H20ClN7/c1-17(20)4-6-25(7-5-17)13-9-21-15-14(23-24-16(15)22-13)11-8-10(19)2-3-12(11)18/h2-3,8-9H,4-7,19-20H2,1H3,(H,22,23,24)
PDB

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n/an/a 587n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384135
PNG
(4-Methyl-1-(3-(3-(trifluoromethyl)phenyl)-1H-pyraz...)
Show SMILES CC1(N)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C18H19F3N6/c1-17(22)5-7-27(8-6-17)13-10-23-15-14(25-26-16(15)24-13)11-3-2-4-12(9-11)18(19,20)21/h2-4,9-10H,5-8,22H2,1H3,(H,24,25,26)
PDB

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n/an/a 620n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384126
PNG
(1-(3-(3,5-dichloro- phenyl)-1H- pyrazolo[3,4-b]- p...)
Show SMILES CC1(N)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C17H18Cl2N6/c1-17(20)2-4-25(5-3-17)13-9-21-15-14(23-24-16(15)22-13)10-6-11(18)8-12(19)7-10/h6-9H,2-5,20H2,1H3,(H,22,23,24)
PDB

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n/an/a 623n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384151
PNG
(4-(Aminomethyl)-1-(3-(2-chloro-3-fluorophenyl)-1H-...)
Show SMILES NCC1(O)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(F)c1Cl
Show InChI InChI=1S/C17H18ClFN6O/c18-13-10(2-1-3-11(13)19)14-15-16(24-23-14)22-12(8-21-15)25-6-4-17(26,9-20)5-7-25/h1-3,8,26H,4-7,9,20H2,(H,22,23,24)
PDB

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n/an/a 623n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384125
PNG
((1-(3-(3,5-dichloro- phenyl)-1H- pyrazolo[3,4-b]- ...)
Show SMILES CC1(CN)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C18H20Cl2N6/c1-18(10-21)2-4-26(5-3-18)14-9-22-16-15(24-25-17(16)23-14)11-6-12(19)8-13(20)7-11/h6-9H,2-5,10,21H2,1H3,(H,23,24,25)
PDB

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n/an/a 632n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384181
PNG
(4-Methyl-1-(3-(5-(trifluoromethyl)-1H-pyrazol-4-yl...)
Show SMILES CC1(N)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cn[nH]c1C(F)(F)F
Show InChI InChI=1S/C15H15F3N8/c1-14(19)2-4-26(5-3-14)9-7-20-11-10(23-25-13(11)22-9)8-6-21-24-12(8)15(16,17)18/h6-7H,2-5,19H2,1H3/b10-8-
PDB

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n/an/a 638n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384166
PNG
((R)-8-(3-(2-chloro- pyridin-3-yl)-1H- pyrazolo[3,4...)
Show SMILES N[C@@H]1CCCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccnc1Cl
Show InChI InChI=1/C19H22ClN7/c20-17-12(3-2-8-22-17)15-16-18(26-25-15)24-14(11-23-16)27-9-6-19(7-10-27)5-1-4-13(19)21/h2-3,8,11,13H,1,4-7,9-10,21H2,(H,24,25,26)/t13-/s2
PDB

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n/an/a 641n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384159
PNG
((R)-8-(3-(3,4-dichloro- phenyl)-1H- pyrazolo[3,4-b...)
Show SMILES N[C@@H]1CCCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C20H22Cl2N6/c21-13-4-3-12(10-14(13)22)17-18-19(27-26-17)25-16(11-24-18)28-8-6-20(7-9-28)5-1-2-15(20)23/h3-4,10-11,15H,1-2,5-9,23H2,(H,25,26,27)/t15-/s2
PDB

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n/an/a 666n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384132
PNG
(1-(3-(3,4-dichloro- phenyl)-1H- pyrazolo[3,4-b]- p...)
Show SMILES CC1(N)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C17H18Cl2N6/c1-17(20)4-6-25(7-5-17)13-9-21-15-14(23-24-16(15)22-13)10-2-3-11(18)12(19)8-10/h2-3,8-9H,4-7,20H2,1H3,(H,22,23,24)
PDB

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n/an/a 667n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384203
PNG
(4-(6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[...)
Show SMILES Cc1c(N)nccc1-c1n[nH]c2nc(cnc12)N1CCC(C)(N)CC1
Show InChI InChI=1S/C17H22N8/c1-10-11(3-6-20-15(10)18)13-14-16(24-23-13)22-12(9-21-14)25-7-4-17(2,19)5-8-25/h3,6,9H,4-5,7-8,19H2,1-2H3,(H2,18,20)(H,22,23,24)
PDB

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n/an/a 670n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384176
PNG
(4-(aminomethyl)-1- (3-(2-chloro-6- fluorophenyl)-1...)
Show SMILES NCC1(O)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1c(F)cccc1Cl
Show InChI InChI=1S/C17H18ClFN6O/c18-10-2-1-3-11(19)13(10)14-15-16(24-23-14)22-12(8-21-15)25-6-4-17(26,9-20)5-7-25/h1-3,8,26H,4-7,9,20H2,(H,22,23,24)
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US Patent
n/an/a 687n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384195
PNG
(7-(3-(2-Amino-3-chloropyridin-4-yl)-1H-pyrazolo[3,...)
Show SMILES NC1CCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccnc(N)c1Cl
Show InChI InChI=1/C18H21ClN8/c19-13-10(2-6-22-16(13)21)14-15-17(26-25-14)24-12(9-23-15)27-7-4-18(5-8-27)3-1-11(18)20/h2,6,9,11H,1,3-5,7-8,20H2,(H2,21,22)(H,24,25,26)
PDB

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n/an/a 701n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384149
PNG
((1-(3-(3-chloro-5- methoxyphenyl)-1H- pyrazolo[3,4...)
Show SMILES COc1cc(Cl)cc(c1)-c1n[nH]c2nc(cnc12)N1CCC(C)(CN)CC1
Show InChI InChI=1S/C19H23ClN6O/c1-19(11-21)3-5-26(6-4-19)15-10-22-17-16(24-25-18(17)23-15)12-7-13(20)9-14(8-12)27-2/h7-10H,3-6,11,21H2,1-2H3,(H,23,24,25)
PDB

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n/an/a 704n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384145
PNG
((1-(3-(3-chloro- pyridin-4-yl)-1H- pyrazolo[3,4-b]...)
Show SMILES CC1(CN)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccncc1Cl
Show InChI InChI=1S/C17H20ClN7/c1-17(10-19)3-6-25(7-4-17)13-9-21-15-14(23-24-16(15)22-13)11-2-5-20-8-12(11)18/h2,5,8-9H,3-4,6-7,10,19H2,1H3,(H,22,23,24)
PDB

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n/an/a 710n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384168
PNG
((R)-8-(3-(2-methyl- pyridin-3-yl)-1H- pyrazolo[3,4...)
Show SMILES Cc1ncccc1-c1n[nH]c2nc(cnc12)N1CCC2(CCC[C@H]2N)CC1
Show InChI InChI=1/C20H25N7/c1-13-14(4-3-9-22-13)17-18-19(26-25-17)24-16(12-23-18)27-10-7-20(8-11-27)6-2-5-15(20)21/h3-4,9,12,15H,2,5-8,10-11,21H2,1H3,(H,24,25,26)/t15-/s2
PDB

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n/an/a 712n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384188
PNG
(4-(6-(4-Amino-4-methylpiperidin-1-yl)-1H-pyrazolo[...)
Show SMILES N[C@@H]1CCCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccnc(O)c1Cl
Show InChI InChI=1/C19H22ClN7O/c20-14-11(3-7-22-18(14)28)15-16-17(26-25-15)24-13(10-23-16)27-8-5-19(6-9-27)4-1-2-12(19)21/h3,7,10,12H,1-2,4-6,8-9,21H2,(H,22,28)(H,24,25,26)/t12-/s2
PDB

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n/an/a 726n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384194
PNG
(1-(3-(2-Amino-3-chloropyridin-4-yl)-1H-pyrazolo[3,...)
Show SMILES NCC1(O)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccnc(N)c1Cl
Show InChI InChI=1S/C16H19ClN8O/c17-11-9(1-4-20-14(11)19)12-13-15(24-23-12)22-10(7-21-13)25-5-2-16(26,8-18)3-6-25/h1,4,7,26H,2-3,5-6,8,18H2,(H2,19,20)(H,22,23,24)
PDB

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n/an/a 779n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384118
PNG
(8-(3-(2,3-dichloro- phenyl)-1H- pyrazolo[3,4-b]- p...)
Show SMILES Clc1cccc(-c2n[nH]c3nc(cnc23)N2CCC3(CCNC3)CC2)c1Cl
Show InChI InChI=1S/C19H20Cl2N6/c20-13-3-1-2-12(15(13)21)16-17-18(26-25-16)24-14(10-23-17)27-8-5-19(6-9-27)4-7-22-11-19/h1-3,10,22H,4-9,11H2,(H,24,25,26)
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n/an/a 787n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384210
PNG
(4-{6-[4-(amino- methyl)-4-methyl- piperidin-1-yl]-...)
Show SMILES CC1(CN)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cc(N)ncc1Cl
Show InChI InChI=1S/C17H21ClN8/c1-17(9-19)2-4-26(5-3-17)13-8-22-15-14(24-25-16(15)23-13)10-6-12(20)21-7-11(10)18/h6-8H,2-5,9,19H2,1H3,(H2,20,21)(H,23,24,25)
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n/an/a 840n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384173
PNG
(4-(aminomethyl)-1- (3-(2-chlorophenyl)- 1H-pyrazol...)
Show SMILES NCC1(O)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccccc1Cl
Show InChI InChI=1S/C17H19ClN6O/c18-12-4-2-1-3-11(12)14-15-16(23-22-14)21-13(9-20-15)24-7-5-17(25,10-19)6-8-24/h1-4,9,25H,5-8,10,19H2,(H,21,22,23)
PDB

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n/an/a 918n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384145
PNG
((1-(3-(3-chloro- pyridin-4-yl)-1H- pyrazolo[3,4-b]...)
Show SMILES CC1(CN)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccncc1Cl
Show InChI InChI=1S/C17H20ClN7/c1-17(10-19)3-6-25(7-4-17)13-9-21-15-14(23-24-16(15)22-13)11-2-5-20-8-12(11)18/h2,5,8-9H,3-4,6-7,10,19H2,1H3,(H,22,23,24)
PDB

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n/an/a 929n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384135
PNG
(4-Methyl-1-(3-(3-(trifluoromethyl)phenyl)-1H-pyraz...)
Show SMILES CC1(N)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C18H19F3N6/c1-17(22)5-7-27(8-6-17)13-10-23-15-14(25-26-16(15)24-13)11-3-2-4-12(9-11)18(19,20)21/h2-4,9-10H,5-8,22H2,1H3,(H,24,25,26)
PDB

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n/an/a 956n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384155
PNG
((S)-8-(3-(2-chloro- pyridin-3-yl)-1H- pyrazolo[3,4...)
Show SMILES N[C@@H]1COCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccnc1Cl
Show InChI InChI=1/C18H20ClN7O/c19-16-11(2-1-5-21-16)14-15-17(25-24-14)23-13(8-22-15)26-6-3-18(4-7-26)10-27-9-12(18)20/h1-2,5,8,12H,3-4,6-7,9-10,20H2,(H,23,24,25)/t12-/s2
PDB

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n/an/a 966n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384150
PNG
((1-(3-(2-chloro- pyridin-3-yl)-1H- pyrazolo[3,4-b]...)
Show SMILES CC1(CN)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccnc1Cl
Show InChI InChI=1S/C17H20ClN7/c1-17(10-19)4-7-25(8-5-17)12-9-21-14-13(23-24-16(14)22-12)11-3-2-6-20-15(11)18/h2-3,6,9H,4-5,7-8,10,19H2,1H3,(H,22,23,24)
PDB

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n/an/a 967n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384136
PNG
((4-methyl-1-(3-(3- (trifluoromethyl)- phenyl)-1H- ...)
Show SMILES CC1(CN)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C19H21F3N6/c1-18(11-23)5-7-28(8-6-18)14-10-24-16-15(26-27-17(16)25-14)12-3-2-4-13(9-12)19(20,21)22/h2-4,9-10H,5-8,11,23H2,1H3,(H,25,26,27)
PDB

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n/an/a 976n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384215
PNG
((4S)-8-[3-(2-amino- 5-chloropyridin-4- yl)-1H-pyra...)
Show SMILES N[C@@H]1COCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cc(N)ncc1Cl
Show InChI InChI=1/C18H21ClN8O/c19-11-6-22-13(21)5-10(11)15-16-17(26-25-15)24-14(7-23-16)27-3-1-18(2-4-27)9-28-8-12(18)20/h5-7,12H,1-4,8-9,20H2,(H2,21,22)(H,24,25,26)/t12-/s2
PDB

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n/an/a 1.03E+3n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384172
PNG
((4-amino-1-(3-(2- chloropyridin-3-yl)- 1H-pyrazolo...)
Show SMILES NC1(CO)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccnc1Cl
Show InChI InChI=1S/C16H18ClN7O/c17-14-10(2-1-5-19-14)12-13-15(23-22-12)21-11(8-20-13)24-6-3-16(18,9-25)4-7-24/h1-2,5,8,25H,3-4,6-7,9,18H2,(H,21,22,23)
PDB

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n/an/a 1.04E+3n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384119
PNG
((1R,5S,6S)-3-(3-(2,3- dichlorophenyl)-1H- pyrazolo...)
Show SMILES N[C@H]1[C@@H]2CN(C[C@H]12)c1cnc2c(n[nH]c2n1)-c1cccc(Cl)c1Cl
Show InChI InChI=1/C16H14Cl2N6/c17-10-3-1-2-7(12(10)18)14-15-16(23-22-14)21-11(4-20-15)24-5-8-9(6-24)13(8)19/h1-4,8-9,13H,5-6,19H2,(H,21,22,23)/t8-,9+,13+
PDB

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n/an/a 1.07E+3n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384201
PNG
((4-Amino-1-(3-(2-chloro-6-fluorophenyl)-1H-pyrazol...)
Show SMILES NC1(CO)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1c(F)cccc1Cl
Show InChI InChI=1S/C17H18ClFN6O/c18-10-2-1-3-11(19)13(10)14-15-16(24-23-14)22-12(8-21-15)25-6-4-17(20,9-26)5-7-25/h1-3,8,26H,4-7,9,20H2,(H,22,23,24)
PDB

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n/an/a 1.08E+3n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384189
PNG
((S)-4-(6-(4-Amino-2-oxa-8-azaspiro[4.5]decan-8-yl)...)
Show SMILES N[C@@H]1COCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccnc(O)c1Cl
Show InChI InChI=1/C18H20ClN7O2/c19-13-10(1-4-21-17(13)27)14-15-16(25-24-14)23-12(7-22-15)26-5-2-18(3-6-26)9-28-8-11(18)20/h1,4,7,11H,2-3,5-6,8-9,20H2,(H,21,27)(H,23,24,25)/t11-/s2
PDB

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n/an/a 1.10E+3n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384198
PNG
(1-(3-(2-Amino-3-chloropyridin-4-yl)-1H-pyrazolo[3,...)
Show SMILES CC1(CN)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccnc(O)c1Cl
Show InChI InChI=1S/C17H20ClN7O/c1-17(9-19)3-6-25(7-4-17)11-8-21-14-13(23-24-15(14)22-11)10-2-5-20-16(26)12(10)18/h2,5,8H,3-4,6-7,9,19H2,1H3,(H,20,26)(H,22,23,24)
PDB

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n/an/a 1.13E+3n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384168
PNG
((R)-8-(3-(2-methyl- pyridin-3-yl)-1H- pyrazolo[3,4...)
Show SMILES Cc1ncccc1-c1n[nH]c2nc(cnc12)N1CCC2(CCC[C@H]2N)CC1
Show InChI InChI=1/C20H25N7/c1-13-14(4-3-9-22-13)17-18-19(26-25-17)24-16(12-23-18)27-10-7-20(8-11-27)6-2-5-15(20)21/h3-4,9,12,15H,2,5-8,10-11,21H2,1H3,(H,24,25,26)/t15-/s2
PDB

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n/an/a 1.14E+3n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384125
PNG
((1-(3-(3,5-dichloro- phenyl)-1H- pyrazolo[3,4-b]- ...)
Show SMILES CC1(CN)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C18H20Cl2N6/c1-18(10-21)2-4-26(5-3-18)14-9-22-16-15(24-25-17(16)23-14)11-6-12(19)8-13(20)7-11/h6-9H,2-5,10,21H2,1H3,(H,23,24,25)
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n/an/a 1.17E+3n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384182
PNG
((R)-8-(3-(5-(Trifluoromethyl)-1H-pyrazol-4-yl)-1H-...)
Show SMILES N[C@@H]1CCCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cn[nH]c1C(F)(F)F
Show InChI InChI=1S/C18H19F3N8/c19-18(20,21)15-10(8-24-27-15)13-14-16(28-26-13)25-12(9-23-14)29-6-4-17(5-7-29)3-1-2-11(17)22/h8-9,11H,1-7,22H2/b13-10-/t11-/m1/s1
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n/an/a 1.18E+3n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384158
PNG
((R)-8-(3-(3,5-dichloro- phenyl)-1H- pyrazolo[3,4-b...)
Show SMILES N[C@@H]1CCCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1/C20H22Cl2N6/c21-13-8-12(9-14(22)10-13)17-18-19(27-26-17)25-16(11-24-18)28-6-4-20(5-7-28)3-1-2-15(20)23/h8-11,15H,1-7,23H2,(H,25,26,27)/t15-/s2
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n/an/a 1.42E+3n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384211
PNG
(1-[3-(2-amino-5- chloropyridin-4-yl)- 1H-pyrazolo[...)
Show SMILES NCC1(O)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cc(N)ncc1Cl
Show InChI InChI=1S/C16H19ClN8O/c17-10-6-20-11(19)5-9(10)13-14-15(24-23-13)22-12(7-21-14)25-3-1-16(26,8-18)2-4-25/h5-7,26H,1-4,8,18H2,(H2,19,20)(H,22,23,24)
PDB

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n/an/a 1.53E+3n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384144
PNG
((4-methyl-1-(3-(2- methylpyridin-3-yl)- 1H-pyrazol...)
Show SMILES Cc1ncccc1-c1n[nH]c2nc(cnc12)N1CCC(C)(CN)CC1
Show InChI InChI=1S/C18H23N7/c1-12-13(4-3-7-20-12)15-16-17(24-23-15)22-14(10-21-16)25-8-5-18(2,11-19)6-9-25/h3-4,7,10H,5-6,8-9,11,19H2,1-2H3,(H,22,23,24)
PDB

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n/an/a 1.60E+3n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384183
PNG
((R)-8-(3-(5-(Trifluoromethyl)-1H-pyrazol-4-yl)-1H-...)
Show SMILES CC1(CN)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cn[nH]c1C(F)(F)F
Show InChI InChI=1S/C16H17F3N8/c1-15(8-20)2-4-27(5-3-15)10-7-21-12-11(24-26-14(12)23-10)9-6-22-25-13(9)16(17,18)19/h6-7H,2-5,8,20H2,1H3/b11-9-
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n/an/a 1.63E+3n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384201
PNG
((4-Amino-1-(3-(2-chloro-6-fluorophenyl)-1H-pyrazol...)
Show SMILES NC1(CO)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1c(F)cccc1Cl
Show InChI InChI=1S/C17H18ClFN6O/c18-10-2-1-3-11(19)13(10)14-15-16(24-23-14)22-12(8-21-15)25-6-4-17(20,9-26)5-7-25/h1-3,8,26H,4-7,9,20H2,(H,22,23,24)
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n/an/a 1.65E+3n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384199
PNG
((4-Amino-1-(3-(2-amino-3-chloropyridin-4-yl)-1H-py...)
Show SMILES Nc1nccc(-c2n[nH]c3nc(cnc23)N2CCC(N)(CO)CC2)c1Cl
Show InChI InChI=1S/C16H19ClN8O/c17-11-9(1-4-20-14(11)18)12-13-15(24-23-12)22-10(7-21-13)25-5-2-16(19,8-26)3-6-25/h1,4,7,26H,2-3,5-6,8,19H2,(H2,18,20)(H,22,23,24)
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n/an/a 1.73E+3n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384136
PNG
((4-methyl-1-(3-(3- (trifluoromethyl)- phenyl)-1H- ...)
Show SMILES CC1(CN)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C19H21F3N6/c1-18(11-23)5-7-28(8-6-18)14-10-24-16-15(26-27-17(16)25-14)12-3-2-4-13(9-12)19(20,21)22/h2-4,9-10H,5-8,11,23H2,1H3,(H,25,26,27)
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n/an/a 1.75E+3n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384161
PNG
((R)-8-(3-(3- (trifluoromethyl)- phenyl)-1H- pyrazo...)
Show SMILES N[C@@H]1CCCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1/C21H23F3N6/c22-21(23,24)14-4-1-3-13(11-14)17-18-19(29-28-17)27-16(12-26-18)30-9-7-20(8-10-30)6-2-5-15(20)25/h1,3-4,11-12,15H,2,5-10,25H2,(H,27,28,29)/t15-/s2
PDB

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n/an/a 1.76E+3n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384137
PNG
(1-(3-(2-chloro- pyridin-3-yl)-1H- pyrazolo[3,4-b]-...)
Show SMILES CC1(N)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cccnc1Cl
Show InChI InChI=1S/C16H18ClN7/c1-16(18)4-7-24(8-5-16)11-9-20-13-12(22-23-15(13)21-11)10-3-2-6-19-14(10)17/h2-3,6,9H,4-5,7-8,18H2,1H3,(H,21,22,23)
PDB

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n/an/a 1.82E+3n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384181
PNG
(4-Methyl-1-(3-(5-(trifluoromethyl)-1H-pyrazol-4-yl...)
Show SMILES CC1(N)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cn[nH]c1C(F)(F)F
Show InChI InChI=1S/C15H15F3N8/c1-14(19)2-4-26(5-3-14)9-7-20-11-10(23-25-13(11)22-9)8-6-21-24-12(8)15(16,17)18/h6-7H,2-5,19H2,1H3/b10-8-
PDB

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n/an/a 1.89E+3n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384197
PNG
(4-(6-(4-Amino-4-methylpiperidin-1-yl)-1H-pyrazolo[...)
Show SMILES CC1(N)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccnc(O)c1Cl
Show InChI InChI=1S/C16H18ClN7O/c1-16(18)3-6-24(7-4-16)10-8-20-13-12(22-23-14(13)21-10)9-2-5-19-15(25)11(9)17/h2,5,8H,3-4,6-7,18H2,1H3,(H,19,25)(H,21,22,23)
PDB

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n/an/a 1.94E+3n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384213
PNG
(US10280171, Example 136a | US10280171, Example 136...)
Show SMILES NC1CC[C@]11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccnc(N)c1Cl
Show InChI InChI=1/C18H21ClN8/c19-13-10(2-6-22-16(13)21)14-15-17(26-25-14)24-12(9-23-15)27-7-4-18(5-8-27)3-1-11(18)20/h2,6,9,11H,1,3-5,7-8,20H2,(H2,21,22)(H,24,25,26)
PDB

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n/an/a 1.96E+3n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384211
PNG
(1-[3-(2-amino-5- chloropyridin-4-yl)- 1H-pyrazolo[...)
Show SMILES NCC1(O)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cc(N)ncc1Cl
Show InChI InChI=1S/C16H19ClN8O/c17-10-6-20-11(19)5-9(10)13-14-15(24-23-13)22-12(7-21-14)25-3-1-16(26,8-18)2-4-25/h5-7,26H,1-4,8,18H2,(H2,19,20)(H,22,23,24)
PDB

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n/an/a 2.01E+3n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384182
PNG
((R)-8-(3-(5-(Trifluoromethyl)-1H-pyrazol-4-yl)-1H-...)
Show SMILES N[C@@H]1CCCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cn[nH]c1C(F)(F)F
Show InChI InChI=1S/C18H19F3N8/c19-18(20,21)15-10(8-24-27-15)13-14-16(28-26-13)25-12(9-23-14)29-6-4-17(5-7-29)3-1-2-11(17)22/h8-9,11H,1-7,22H2/b13-10-/t11-/m1/s1
PDB

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n/an/a 2.15E+3n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384213
PNG
(US10280171, Example 136a | US10280171, Example 136...)
Show SMILES NC1CC[C@]11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccnc(N)c1Cl
Show InChI InChI=1/C18H21ClN8/c19-13-10(2-6-22-16(13)21)14-15-17(26-25-14)24-12(9-23-15)27-7-4-18(5-8-27)3-1-11(18)20/h2,6,9,11H,1,3-5,7-8,20H2,(H2,21,22)(H,24,25,26)
PDB

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n/an/a 2.27E+3n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384194
PNG
(1-(3-(2-Amino-3-chloropyridin-4-yl)-1H-pyrazolo[3,...)
Show SMILES NCC1(O)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccnc(N)c1Cl
Show InChI InChI=1S/C16H19ClN8O/c17-11-9(1-4-20-14(11)19)12-13-15(24-23-12)22-10(7-21-13)25-5-2-16(26,8-18)3-6-25/h1,4,7,26H,2-3,5-6,8,18H2,(H2,19,20)(H,22,23,24)
PDB

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n/an/a 2.49E+3n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384144
PNG
((4-methyl-1-(3-(2- methylpyridin-3-yl)- 1H-pyrazol...)
Show SMILES Cc1ncccc1-c1n[nH]c2nc(cnc12)N1CCC(C)(CN)CC1
Show InChI InChI=1S/C18H23N7/c1-12-13(4-3-7-20-12)15-16-17(24-23-15)22-14(10-21-16)25-8-5-18(2,11-19)6-9-25/h3-4,7,10H,5-6,8-9,11,19H2,1-2H3,(H,22,23,24)
PDB

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n/an/a 2.51E+3n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384183
PNG
((R)-8-(3-(5-(Trifluoromethyl)-1H-pyrazol-4-yl)-1H-...)
Show SMILES CC1(CN)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1cn[nH]c1C(F)(F)F
Show InChI InChI=1S/C16H17F3N8/c1-15(8-20)2-4-27(5-3-15)10-7-21-12-11(24-26-14(12)23-10)9-6-22-25-13(9)16(17,18)19/h6-7H,2-5,8,20H2,1H3/b11-9-
PDB

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n/an/a 2.60E+3n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384190
PNG
(4-(6-(4-Amino-4-(hydroxymethyl)piperidin-1-yl)-1H-...)
Show SMILES NC1(CO)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccnc(O)c1Cl
Show InChI InChI=1S/C16H18ClN7O2/c17-11-9(1-4-19-15(11)26)12-13-14(23-22-12)21-10(7-20-13)24-5-2-16(18,8-25)3-6-24/h1,4,7,25H,2-3,5-6,8,18H2,(H,19,26)(H,21,22,23)
PDB

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n/an/a 3.68E+3n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384213
PNG
(US10280171, Example 136a | US10280171, Example 136...)
Show SMILES NC1CC[C@]11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccnc(N)c1Cl
Show InChI InChI=1/C18H21ClN8/c19-13-10(2-6-22-16(13)21)14-15-17(26-25-14)24-12(9-23-15)27-7-4-18(5-8-27)3-1-11(18)20/h2,6,9,11H,1,3-5,7-8,20H2,(H2,21,22)(H,24,25,26)
PDB

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n/an/a 4.32E+3n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384197
PNG
(4-(6-(4-Amino-4-methylpiperidin-1-yl)-1H-pyrazolo[...)
Show SMILES CC1(N)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccnc(O)c1Cl
Show InChI InChI=1S/C16H18ClN7O/c1-16(18)3-6-24(7-4-16)10-8-20-13-12(22-23-14(13)21-10)9-2-5-19-15(25)11(9)17/h2,5,8H,3-4,6-7,18H2,1H3,(H,19,25)(H,21,22,23)
PDB

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US Patent
n/an/a 4.78E+3n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384200
PNG
(4-(6-(4-(Aminomethyl)-4-hydroxypiperidin-1-yl)-1H-...)
Show SMILES NCC1(O)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccnc(O)c1Cl
Show InChI InChI=1S/C16H18ClN7O2/c17-11-9(1-4-19-15(11)25)12-13-14(23-22-12)21-10(7-20-13)24-5-2-16(26,8-18)3-6-24/h1,4,7,26H,2-3,5-6,8,18H2,(H,19,25)(H,21,22,23)
PDB

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n/an/a 5.37E+3n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384188
PNG
(4-(6-(4-Amino-4-methylpiperidin-1-yl)-1H-pyrazolo[...)
Show SMILES N[C@@H]1CCCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccnc(O)c1Cl
Show InChI InChI=1/C19H22ClN7O/c20-14-11(3-7-22-18(14)28)15-16-17(26-25-15)24-13(10-23-16)27-8-5-19(6-9-27)4-1-2-12(19)21/h3,7,10,12H,1-2,4-6,8-9,21H2,(H,22,28)(H,24,25,26)/t12-/s2
PDB

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n/an/a 6.80E+3n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384190
PNG
(4-(6-(4-Amino-4-(hydroxymethyl)piperidin-1-yl)-1H-...)
Show SMILES NC1(CO)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccnc(O)c1Cl
Show InChI InChI=1S/C16H18ClN7O2/c17-11-9(1-4-19-15(11)26)12-13-14(23-22-12)21-10(7-20-13)24-5-2-16(18,8-25)3-6-24/h1,4,7,25H,2-3,5-6,8,18H2,(H,19,26)(H,21,22,23)
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n/an/a 7.85E+3n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384198
PNG
(1-(3-(2-Amino-3-chloropyridin-4-yl)-1H-pyrazolo[3,...)
Show SMILES CC1(CN)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccnc(O)c1Cl
Show InChI InChI=1S/C17H20ClN7O/c1-17(9-19)3-6-25(7-4-17)11-8-21-14-13(23-24-15(14)22-11)10-2-5-20-16(26)12(10)18/h2,5,8H,3-4,6-7,9,19H2,1H3,(H,20,26)(H,22,23,24)
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n/an/a 8.28E+3n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384200
PNG
(4-(6-(4-(Aminomethyl)-4-hydroxypiperidin-1-yl)-1H-...)
Show SMILES NCC1(O)CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccnc(O)c1Cl
Show InChI InChI=1S/C16H18ClN7O2/c17-11-9(1-4-19-15(11)25)12-13-14(23-22-12)21-10(7-20-13)24-5-2-16(26,8-18)3-6-24/h1,4,7,26H,2-3,5-6,8,18H2,(H,19,25)(H,21,22,23)
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n/an/a 9.70E+3n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM384189
PNG
((S)-4-(6-(4-Amino-2-oxa-8-azaspiro[4.5]decan-8-yl)...)
Show SMILES N[C@@H]1COCC11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccnc(O)c1Cl
Show InChI InChI=1/C18H20ClN7O2/c19-13-10(1-4-21-17(13)27)14-15-16(25-24-14)23-12(7-22-15)26-5-2-18(3-6-26)9-28-8-11(18)20/h1,4,7,11H,2-3,5-6,8-9,20H2,(H,21,27)(H,23,24,25)/t11-/s2
PDB

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n/an/a 1.00E+4n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
KYSE-520 cells (10 k cells/well) were grown in 384-well plate in 20 uL of medium (RPMI-1640, without phenol red, containing 10% FBS) at 37 C. with 5...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
PTPN11-E76K


(Homo sapiens (Human))
BDBM384213
PNG
(US10280171, Example 136a | US10280171, Example 136...)
Show SMILES NC1CC[C@]11CCN(CC1)c1cnc2c(n[nH]c2n1)-c1ccnc(N)c1Cl
Show InChI InChI=1/C18H21ClN8/c19-13-10(2-6-22-16(13)21)14-15-17(26-25-14)24-12(9-23-15)27-7-4-18(5-8-27)3-1-11(18)20/h2,6,9,11H,1,3-5,7-8,20H2,(H2,21,22)(H,24,25,26)
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n/an/a 1.52E+4n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purifica...


US Patent US10280171 (2019)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%