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Compile Data Set for Download or QSAR

Found 70 hits Enz. Inhib. hit(s) with all data for entry = 50011296   
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
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50131550
PNG
((3S)-3-{[(1S)-1-carbamoyl-2-{4-[difluoro(phosphono...)
Show SMILES NC(=O)[C@H](Cc1ccc(cc1)C(F)(F)P(O)(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)Cc1ccc(cc1)C(F)(F)P(O)(O)=O |r|
Show InChI InChI=1S/C23H25F4N3O11P2/c24-22(25,42(36,37)38)14-5-1-12(2-6-14)9-16(20(28)34)30-21(35)17(11-19(32)33)29-18(31)10-13-3-7-15(8-4-13)23(26,27)43(39,40)41/h1-8,16-17H,9-11H2,(H2,28,34)(H,29,31)(H,30,35)(H,32,33)(H2,36,37,38)(H2,39,40,41)/t16-,17-/m0/s1
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2.40n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant PTP1B (1 to 321 residues) (unknown origin) expressed in Escherichia coli using p-nitrophenyl phosphate as substrate by spec...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM484440
PNG
(US10934285, Example 24)
Show SMILES N[C@@H]1CCCC11CCN(CC1)c1cnc(Sc2cccc(NC(=O)c3c(O)nc4CCCCn4c3=O)c2Cl)c(N)n1 |r|
Show InChI InChI=1S/C28H33ClN8O3S/c29-22-16(33-24(38)21-25(39)35-19-8-1-2-12-37(19)27(21)40)5-3-6-17(22)41-26-23(31)34-20(15-32-26)36-13-10-28(11-14-36)9-4-7-18(28)30/h3,5-6,15,18,39H,1-2,4,7-14,30H2,(H2,31,34)(H,33,38)/t18-/m1/s1
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n/an/a 1n/an/an/an/an/an/a


TBA

Assay Description
Allosteric inhibition of [IRSl_pY1172(dPEG8)pY1222] peptide-activated SHP2 (unknown origin) using DiFMUP as substrate preincubated for 30 to 60 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM50546219
PNG
(CHEMBL4752026 | US11596633, Compound B | US1170239...)
Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(C)c(nc2CO)-c2cccc(Cl)c2Cl)[C@@H]1N |r|
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n/an/a 1.5n/an/an/an/an/an/a


TBA

Assay Description
Allosteric inhibition of [H2N-LN(pY)AQLWHA(PEG8)LTI(pY)ATIRRF-amide]-activated N-terminal His6-fused human full length SHP2 (Met 1 to Arg 593 residue...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM50546222
PNG
(CHEMBL4752599)
Show SMILES N[C@@H]1c2ccncc2CC11CCN(CC1)c1cnc(Sc2ccnc(N)c2Cl)c(N)n1 |r|
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
Allosteric inhibition of dPEG8 peptide-activated SHP2 (unknown origin) using DiFMUP as substrate preincubated for 30 followed by substrate addition a...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM50546217
PNG
(CHEMBL4798989)
Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(C)n(-c3ccc(Oc4ccn(C)n4)c(Cl)c3Cl)c(=O)c2C)[C@@H]1N |r,wD:34.39,1.0,(46.21,-15.08,;44.72,-15.48,;44.17,-16.91,;42.63,-16.83,;42.24,-15.35,;40.9,-16.1,;39.58,-15.33,;39.58,-13.79,;40.91,-13.02,;42.25,-13.8,;38.25,-13.02,;36.92,-13.78,;35.59,-13.02,;34.26,-13.79,;35.59,-11.48,;34.26,-10.72,;32.94,-11.49,;31.6,-10.73,;31.59,-9.18,;30.25,-8.42,;30.25,-6.88,;28.99,-5.99,;29.46,-4.52,;31,-4.51,;31.9,-3.26,;31.49,-5.98,;32.92,-8.41,;32.92,-6.87,;34.26,-9.18,;35.59,-8.4,;36.92,-10.7,;36.92,-9.16,;38.25,-11.48,;39.59,-10.71,;43.53,-14.51,;43.61,-12.97,)|
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human SHP2 E76K mutant expressed in Escherichia coli using DiFMUP as substrate preincubated for 30 mins followed by substrate addition ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM50546218
PNG
(CHEMBL4741490 | US11466016, Example 114)
Show SMILES [H][C@]12CC[C@]([H])([C@@H](F)[C@@H](N)C1)N2c1nc2[nH]nc(-c3ccc4ncsc4c3Cl)c2nc1CO |r|
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
Allosteric inhibition of SHP2 (unknown origin) using DiFMUP as substrate preincubated for 30 mins in presence of activating peptide [IRSl_pY1172(dPEG...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM484836
PNG
(US10934302, Example 87)
Show SMILES N[C@@H]1c2ccccc2CC11CCN(CC1)c1cnc(Sc2ccnc(N)c2Cl)c(N)n1 |r|
Show InChI InChI=1S/C22H24ClN7S/c23-17-15(5-8-27-19(17)25)31-21-20(26)29-16(12-28-21)30-9-6-22(7-10-30)11-13-3-1-2-4-14(13)18(22)24/h1-5,8,12,18H,6-7,9-11,24H2,(H2,25,27)(H2,26,29)/t18-/m1/s1
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n/an/a 4n/an/an/an/an/an/a


TBA

Assay Description
Allosteric inhibition of dPEG8 peptide-activated SHP2 (unknown origin) using DiFMUP as substrate preincubated for 30 followed by substrate addition a...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Protein phosphatase 1D


(Homo sapiens (Human))
BDBM50118478
PNG
(CHEMBL3613749)
Show SMILES Cc1ncc(Cl)cc1NCc1ccc(s1)C(=O)N[C@@H](CC1CCCC1)C(=O)NC1CC1 |r|
Show InChI InChI=1S/C23H29ClN4O2S/c1-14-19(11-16(24)12-25-14)26-13-18-8-9-21(31-18)23(30)28-20(10-15-4-2-3-5-15)22(29)27-17-6-7-17/h8-9,11-12,15,17,20,26H,2-7,10,13H2,1H3,(H,27,29)(H,28,30)/t20-/m0/s1
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n/an/a 6n/an/an/an/an/an/a


TBA

Assay Description
Allosteric inhibition of human Wip1 (2 to 420 residues) expressed in baculovirus infected sf9 cells using FDP as substrate by fluorescence method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM50546221
PNG
(CHEMBL4752704)
Show SMILES N[C@@H]1c2cnccc2CC11CCN(CC1)c1cnc(Sc2ccnc(N)c2Cl)c(N)n1 |r|
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n/an/a 7n/an/an/an/an/an/a


TBA

Assay Description
Allosteric inhibition of dPEG8 peptide-activated SHP2 (unknown origin) using DiFMUP as substrate preincubated for 30 followed by substrate addition a...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM50546220
PNG
(CHEMBL4761760)
Show SMILES N[C@@H]1Cc2ccccc2C11CCN(CC1)c1cnc(Sc2ccnc(N)c2Cl)c(N)n1 |r|
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n/an/a 8n/an/an/an/an/an/a


TBA

Assay Description
Allosteric inhibition of dPEG8 peptide-activated SHP2 (unknown origin) using DiFMUP as substrate preincubated for 30 followed by substrate addition a...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM474104
PNG
(1'-(6-amino-5-((2-amino-3-chloropyridin- 4-yl)thio...)
Show SMILES NC1C2CC2CC11CCN(CC1)c1cnc(Sc2ccnc(N)c2Cl)c(N)n1
Show InChI InChI=1S/C19H24ClN7S/c20-14-12(1-4-24-16(14)22)28-18-17(23)26-13(9-25-18)27-5-2-19(3-6-27)8-10-7-11(10)15(19)21/h1,4,9-11,15H,2-3,5-8,21H2,(H2,22,24)(H2,23,26)
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n/an/a 8.30n/an/an/an/an/an/a


TBA

Assay Description
Allosteric inhibition of dPEG8 peptide-activated SHP2 (unknown origin) using DiFMUP as substrate preincubated for 30 followed by substrate addition a...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM408034
PNG
(US10336774, Example 3)
Show SMILES N[C@@H]1CCCC11CCN(CC1)c1cnc(Sc2cccc(Cl)c2Cl)c(N)n1 |r|
Show InChI InChI=1S/C19H23Cl2N5S/c20-12-3-1-4-13(16(12)21)27-18-17(23)25-15(11-24-18)26-9-7-19(8-10-26)6-2-5-14(19)22/h1,3-4,11,14H,2,5-10,22H2,(H2,23,25)/t14-/m1/s1
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n/an/a 10n/an/an/an/an/an/a


TBA

Assay Description
Allosteric inhibition of [IRSl_pY1172(dPEG8)pY1222] peptide-activated SHP2 (unknown origin) using DiFMUP as substrate preincubated for 30 to 60 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM50546214
PNG
(CHEMBL4762331)
Show SMILES CC1(N)CCN(CC1)c1cnc2c(n[nH]c2c1)-c1cccc(Cl)c1Cl
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n/an/a 18n/an/an/an/an/an/a


TBA

Assay Description
Allosteric inhibition of full length N-terminal His6-tagged human SHP2 (2 to 593 residues) expressed in Escherichia coli using DiFMUP as substrate in...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM50546215
PNG
(CHEMBL4757856)
Show SMILES CC1(N)CCN(CC1)c1nc2sc(nn2c1CO)-c1cccc(Cl)c1Cl
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n/an/a 22n/an/an/an/an/an/a


TBA

Assay Description
Allosteric inhibition of full length N-terminal His6-tagged human SHP2 (2 to 593 residues) expressed in Escherichia coli using DiFMUP as substrate in...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM50546219
PNG
(CHEMBL4752026 | US11596633, Compound B | US1170239...)
Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(C)c(nc2CO)-c2cccc(Cl)c2Cl)[C@@H]1N |r|
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n/an/a 31n/an/an/an/an/an/a


TBA

Assay Description
Allosteric inhibition of SHP2 in human PC9 cells assessed as reduction in oncogenic EGFR exon19del-driven ERK1/ERK2 phosphorylation at Thr202/Tyr204 ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM50546224
PNG
(CHEMBL4746963 | US11739093, Compound 2)
Show SMILES Cc1nc(N2CCC3(CCC[C@H]3N)CC2)c2cncn2c1-c1cccc(Cl)c1Cl |r,wD:11.12,(9.5,-35.4,;9.5,-36.94,;10.84,-37.71,;10.84,-39.26,;12.18,-40.03,;12.17,-41.57,;13.5,-42.34,;14.84,-41.58,;15.24,-43.06,;16.78,-43.14,;17.33,-41.71,;16.13,-40.74,;16.22,-39.2,;14.84,-40.03,;13.51,-39.25,;9.51,-40.03,;9.19,-41.55,;7.65,-41.71,;7.02,-40.3,;8.16,-39.26,;8.17,-37.71,;6.84,-36.94,;5.51,-37.71,;4.18,-36.95,;4.17,-35.4,;5.51,-34.63,;5.51,-33.09,;6.84,-35.4,;8.18,-34.63,)|
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n/an/a 34n/an/an/an/an/an/a


TBA

Assay Description
Allosteric inhibition of activated SHP2 (unknown origin) using DiFMUP as substrate preincubated for 30 to 60 mins followed by substrate addition by f...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM50546223
PNG
(CHEMBL4740286 | US20240092795, Example 2)
Show SMILES N[C@@H]1CCCC11CCN(CC1)c1cc(O)c(Sc2cccc(Cl)c2Cl)nc1CO |r|
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n/an/a 37n/an/an/an/an/an/a


TBA

Assay Description
Allosteric inhibition of activated SHP2 (unknown origin) using DiFMUP as substrate preincubated for 30 to 60 mins followed by substrate addition by f...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM433290
PNG
(3-(4-(aminomethyl)-4- methylpiperidin-1-yl)-6- ((2...)
Show SMILES CC1(CN)CCN(CC1)c1ncc(Sc2cccc(Cl)c2Cl)[nH]c1=O
Show InChI InChI=1S/C17H20Cl2N4OS/c1-17(10-20)5-7-23(8-6-17)15-16(24)22-13(9-21-15)25-12-4-2-3-11(18)14(12)19/h2-4,9H,5-8,10,20H2,1H3,(H,22,24)
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n/an/a<50n/an/an/an/an/an/a


TBA

Assay Description
Allosteric inhibition of SHP2 (unknown origin) using DiFMUP as substrate preincubated for 60 mins in presence of activating peptide IRS-1 followed by...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM50546232
PNG
(CHEMBL4762771)
Show SMILES OS(=O)(=O)c1ccc(N\N=C2/C(=O)N(N=C2c2ccc(cc2)[N+]([O-])=O)c2ccc(cc2)[N+]([O-])=O)cc1 |c:14|
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n/an/a 70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal His6-tagged TEV cleavage site-fused human SHP2 catalytic domain (248 to 527 residues) expressed in Escherichia coli Rosetta(...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM392330
PNG
(US10301278, Example 2)
Show SMILES CC1(N)CCN(CC1)c1cnc(Sc2ccccc2Cl)c(N)n1
Show InChI InChI=1S/C16H20ClN5S/c1-16(19)6-8-22(9-7-16)13-10-20-15(14(18)21-13)23-12-5-3-2-4-11(12)17/h2-5,10H,6-9,19H2,1H3,(H2,18,21)
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n/an/a 70n/an/an/an/an/an/a


TBA

Assay Description
Allosteric inhibition of [IRSl_pY1172(dPEG8)pY1222] peptide-activated SHP2 (unknown origin) using DiFMUP as substrate preincubated for 30 to 60 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM50546225
PNG
(CHEMBL4752507)
Show SMILES N[C@@H]1CCCC11CCN(CC1)c1cnc(c(N)n1)-c1cccc(Cl)c1Cl |r|
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n/an/a 70n/an/an/an/an/an/a


TBA

Assay Description
Allosteric inhibition of [IRSl_pY1172(dPEG8)pY1222] peptide-activated SHP2 (unknown origin) using DiFMUP as substrate preincubated for 30 to 60 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM50546216
PNG
(CHEMBL4745519)
Show SMILES C[C@@H]1OCC2(CCC(CC2)c2cnc3nc(Sc4ccnc(N5CCCC5)c4Cl)ccc3n2)[C@@H]1N |r|
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n/an/a 100n/an/an/an/an/an/a


TBA

Assay Description
Allosteric inhibition of full-length His6-tagged human SHP2 (2 to 527 residues) expressed in Escherichia coli using DiFMUP as substrate in presence o...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM50087879
PNG
(CHEMBL472004 | NSC-87877)
Show SMILES Oc1c(cc(c2cccnc12)S(O)(=O)=O)\N=N\c1ccc2cc(ccc2c1)S(O)(=O)=O
Show InChI InChI=1S/C19H13N3O7S2/c23-19-16(10-17(31(27,28)29)15-2-1-7-20-18(15)19)22-21-13-5-3-12-9-14(30(24,25)26)6-4-11(12)8-13/h1-10,23H,(H,24,25,26)(H,27,28,29)/b22-21+
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n/an/a 320n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human SHP2 catalytic domain (205 to 593 residues) expressed in Escherichia coli DH5alpha using 6,8-difluoro-4-methylumbelliferyl phosph...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 6


(Homo sapiens (Human))
BDBM50087879
PNG
(CHEMBL472004 | NSC-87877)
Show SMILES Oc1c(cc(c2cccnc12)S(O)(=O)=O)\N=N\c1ccc2cc(ccc2c1)S(O)(=O)=O
Show InChI InChI=1S/C19H13N3O7S2/c23-19-16(10-17(31(27,28)29)15-2-1-7-20-18(15)19)22-21-13-5-3-12-9-14(30(24,25)26)6-4-11(12)8-13/h1-10,23H,(H,24,25,26)(H,27,28,29)/b22-21+
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n/an/a 360n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human SHP1 catalytic domain (205 to 597 residues) expressed in Escherichia coli DH5alpha using 6,8-difluoro-4-methylumbelliferyl phosph...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM50546228
PNG
(CHEMBL4784105)
Show SMILES Cc1ccc(cc1)N1N=C(\C(=N\Nc2ccc(cc2)S(O)(=O)=O)C1=O)c1ccc(cc1)[N+]([O-])=O |c:9|
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n/an/a 410n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal His6-tagged TEV cleavage site-fused human SHP2 catalytic domain (248 to 527 residues) expressed in Escherichia coli Rosetta(...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM50546229
PNG
(CHEMBL4780471)
Show SMILES COc1ccc(cc1)N1N=C(\C(=N\Nc2ccc(cc2)S(O)(=O)=O)C1=O)c1ccc(cc1)[N+]([O-])=O |c:10|
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n/an/a 500n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal His6-tagged TEV cleavage site-fused human SHP2 catalytic domain (248 to 527 residues) expressed in Escherichia coli Rosetta(...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50546209
PNG
(CHEMBL4776707)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)NCCCNCCCCNCCCN)[C@H](C)CCC(OS(O)(=O)=O)C(C)C |r|
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n/an/a 600n/an/an/an/an/an/a


TBA

Assay Description
Allosteric inhibition of PTP1B (1 to 405 residues) (unknown origin) expressed in Escherichia coli BL21 cells using DiFMUP as substrate by dixon plot ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM50546233
PNG
(CHEMBL4757579)
Show SMILES CCOC(=O)c1ccc(cc1)N1N=C(\C(=N\Nc2ccc(cc2)S(O)(=O)=O)C1=O)c1ccc(cc1)[N+]([O-])=O |c:13|
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n/an/a 630n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal His6-tagged TEV cleavage site-fused human SHP2 (225 to 541 residues) expressed in Escherichia coli BL21(DE3)RILcodon+ or BL2...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM50546230
PNG
(CHEMBL4750975)
Show SMILES OS(=O)(=O)c1ccc(N\N=C2/C(=O)N(N=C2c2ccc(cc2)[N+]([O-])=O)c2ccc(cc2)C(F)(F)F)cc1 |c:14|
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n/an/a 940n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal His6-tagged TEV cleavage site-fused human SHP2 catalytic domain (248 to 527 residues) expressed in Escherichia coli Rosetta(...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM50546231
PNG
(CHEMBL4746515)
Show SMILES OS(=O)(=O)c1ccc(N\N=C2/C(=O)N(N=C2c2ccc(cc2)[N+]([O-])=O)c2ccc(Cl)cc2)cc1 |c:14|
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n/an/a 1.16E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal His6-tagged TEV cleavage site-fused human SHP2 catalytic domain (248 to 527 residues) expressed in Escherichia coli Rosetta(...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 6


(Homo sapiens (Human))
BDBM50546233
PNG
(CHEMBL4757579)
Show SMILES CCOC(=O)c1ccc(cc1)N1N=C(\C(=N\Nc2ccc(cc2)S(O)(=O)=O)C1=O)c1ccc(cc1)[N+]([O-])=O |c:13|
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n/an/a 1.80E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal His6-tagged TEV cleavage site-fused human SHP1 (222 to 535 residues) expressed in Escherichia coli BL21(DE3)RILcodon+ or BL2...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 6


(Homo sapiens (Human))
BDBM50546232
PNG
(CHEMBL4762771)
Show SMILES OS(=O)(=O)c1ccc(N\N=C2/C(=O)N(N=C2c2ccc(cc2)[N+]([O-])=O)c2ccc(cc2)[N+]([O-])=O)cc1 |c:14|
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n/an/a 2.08E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of SHP1 (unknown origin) using 6,8-difluoro-4-methylum-belliferylphosphate as substrate preincubated for 1 hr followed by substrate by flu...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50546233
PNG
(CHEMBL4757579)
Show SMILES CCOC(=O)c1ccc(cc1)N1N=C(\C(=N\Nc2ccc(cc2)S(O)(=O)=O)C1=O)c1ccc(cc1)[N+]([O-])=O |c:13|
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n/an/a 2.10E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal His6-tagged TEV cleavage site-fused human PTP1B (2 to 297 residues) expressed in Escherichia coli BL21(DE3)RILcodon+ or BL21...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM50342004
PNG
(4-(2-(3-(4-nitrophenyl)-5-oxo-1-phenyl-1H-pyrazol-...)
Show SMILES OS(=O)(=O)c1ccc(cc1)N=Nc1c([nH]n(-c2ccccc2)c1=O)-c1ccc(cc1)[N+]([O-])=O |w:10.10|
Show InChI InChI=1S/C21H15N5O6S/c27-21-20(23-22-15-8-12-18(13-9-15)33(30,31)32)19(14-6-10-17(11-7-14)26(28)29)24-25(21)16-4-2-1-3-5-16/h1-13,24H,(H,30,31,32)
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n/an/a 2.10E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal His6-tagged TEV cleavage site-fused human SHP2 (225 to 541 residues) expressed in Escherichia coli BL21(DE3)RILcodon+ or BL2...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 6


(Homo sapiens (Human))
BDBM50546229
PNG
(CHEMBL4780471)
Show SMILES COc1ccc(cc1)N1N=C(\C(=N\Nc2ccc(cc2)S(O)(=O)=O)C1=O)c1ccc(cc1)[N+]([O-])=O |c:10|
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n/an/a 2.14E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of SHP1 (unknown origin) using 6,8-difluoro-4-methylum-belliferylphosphate as substrate preincubated for 1 hr followed by substrate by flu...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM50342002
PNG
((2S,3aR,6S,6aR)-N-(cyclohexylmethyl)-6-(5-((R)-3-(...)
Show SMILES C(N[C@@H]1C[C@H]2OC[C@@H]([C@H]2O1)n1nnnc1-c1cccc(CN2CCCC2)c1)C1CCCCC1 |r|
Show InChI InChI=1S/C25H36N6O2/c1-2-7-18(8-3-1)15-26-23-14-22-24(33-23)21(17-32-22)31-25(27-28-29-31)20-10-6-9-19(13-20)16-30-11-4-5-12-30/h6,9-10,13,18,21-24,26H,1-5,7-8,11-12,14-17H2/t21-,22+,23-,24+/m0/s1
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n/an/a 2.47E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of SHP2 catalytic domain (unknown origin) using p-nitrophenyl phosphate as substrate incubated for 10 to 15 mins


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM50546227
PNG
(CHEMBL4797568)
Show SMILES Cc1cc(C)c2[nH]c3nc(SCC(=O)Nc4cccc5ccccc45)nnc3c2c1
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n/an/a 3.09E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of SHP2 E76K mutant in splenocytes derived from JMML patient assessed as reduction in cell proliferation in presence of GM-CSF


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50546232
PNG
(CHEMBL4762771)
Show SMILES OS(=O)(=O)c1ccc(N\N=C2/C(=O)N(N=C2c2ccc(cc2)[N+]([O-])=O)c2ccc(cc2)[N+]([O-])=O)cc1 |c:14|
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n/an/a 3.17E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PTP1B (unknown origin) using 6,8-difluoro-4-methylum-belliferylphosphate as substrate preincubated for 1 hr followed by substrate by fl...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM50546226
PNG
(CHEMBL4778434)
Show SMILES CC[C@@H](C)C[C@@H](C)\C=C(/C)\C=C\C=C\C=C(/C)C(=O)c1c(O)c(cn(O)c1=O)-c1ccc(O)cc1 |r|
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n/an/a 6.30E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of His-tagged human SHP2 PTP domain expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate preincubated for 30 mins...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50546228
PNG
(CHEMBL4784105)
Show SMILES Cc1ccc(cc1)N1N=C(\C(=N\Nc2ccc(cc2)S(O)(=O)=O)C1=O)c1ccc(cc1)[N+]([O-])=O |c:9|
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n/an/a 6.56E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PTP1B (unknown origin) using 6,8-difluoro-4-methylum-belliferylphosphate as substrate preincubated for 1 hr followed by substrate by fl...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50546229
PNG
(CHEMBL4780471)
Show SMILES COc1ccc(cc1)N1N=C(\C(=N\Nc2ccc(cc2)S(O)(=O)=O)C1=O)c1ccc(cc1)[N+]([O-])=O |c:10|
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n/an/a 6.80E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PTP1B (unknown origin) using 6,8-difluoro-4-methylum-belliferylphosphate as substrate preincubated for 1 hr followed by substrate by fl...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM50546227
PNG
(CHEMBL4797568)
Show SMILES Cc1cc(C)c2[nH]c3nc(SCC(=O)Nc4cccc5ccccc45)nnc3c2c1
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n/an/a 7.24E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of SHP2 E76K mutant in splenocytes derived from JMML patient assessed as reduction in GM-CSF induced colony formation of myeloid blast cel...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50341989
PNG
(3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFUR...)
Show SMILES CCc1oc2cc(ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1)S(=O)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C26H19Br2N3O7S3/c1-2-21-23(24(32)14-11-19(27)25(33)20(28)12-14)18-8-7-17(13-22(18)38-21)41(36,37)30-15-3-5-16(6-4-15)40(34,35)31-26-29-9-10-39-26/h3-13,30,33H,2H2,1H3,(H,29,31)
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n/an/a 8.00E+3n/an/an/an/an/an/a


TBA

Assay Description
Allosteric inhibition of PTP1B (unknown origin) using pNPP as substrate


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50546231
PNG
(CHEMBL4746515)
Show SMILES OS(=O)(=O)c1ccc(N\N=C2/C(=O)N(N=C2c2ccc(cc2)[N+]([O-])=O)c2ccc(Cl)cc2)cc1 |c:14|
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n/an/a 8.93E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PTP1B (unknown origin) using 6,8-difluoro-4-methylum-belliferylphosphate as substrate preincubated for 1 hr followed by substrate by fl...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 6


(Homo sapiens (Human))
BDBM50546228
PNG
(CHEMBL4784105)
Show SMILES Cc1ccc(cc1)N1N=C(\C(=N\Nc2ccc(cc2)S(O)(=O)=O)C1=O)c1ccc(cc1)[N+]([O-])=O |c:9|
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n/an/a 9.83E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of SHP1 (unknown origin) using 6,8-difluoro-4-methylum-belliferylphosphate as substrate preincubated for 1 hr followed by substrate by flu...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 6


(Homo sapiens (Human))
BDBM50546219
PNG
(CHEMBL4752026 | US11596633, Compound B | US1170239...)
Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(C)c(nc2CO)-c2cccc(Cl)c2Cl)[C@@H]1N |r|
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n/an/a>1.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of His6-fused human full length SHP1 expressed in Escherichia coli cells using DiFMUP as substrate preincubated for 30 mins followed by su...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 6


(Homo sapiens (Human))
BDBM50546219
PNG
(CHEMBL4752026 | US11596633, Compound B | US1170239...)
Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(C)c(nc2CO)-c2cccc(Cl)c2Cl)[C@@H]1N |r|
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n/an/a>1.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of His6-fused human SHP1 catalytic domain expressed in Escherichia coli cells using DiFMUP as substrate preincubated for 30 followed by su...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50546219
PNG
(CHEMBL4752026 | US11596633, Compound B | US1170239...)
Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(C)c(nc2CO)-c2cccc(Cl)c2Cl)[C@@H]1N |r|
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n/an/a>1.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of His6-fused human PTP1B expressed in Escherichia coli cells using DiFMUP as substrate preincubated for 30 followed by substrate addition...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(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)
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n/an/a<1.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Allosteric inhibition of [IRSl_pY1172(dPEG8)pY1222] peptide-activated SHP2 (unknown origin) using DiFMUP as substrate preincubated for 30 to 60 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM50131550
PNG
((3S)-3-{[(1S)-1-carbamoyl-2-{4-[difluoro(phosphono...)
Show SMILES NC(=O)[C@H](Cc1ccc(cc1)C(F)(F)P(O)(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)Cc1ccc(cc1)C(F)(F)P(O)(O)=O |r|
Show InChI InChI=1S/C23H25F4N3O11P2/c24-22(25,42(36,37)38)14-5-1-12(2-6-14)9-16(20(28)34)30-21(35)17(11-19(32)33)29-18(31)10-13-3-7-15(8-4-13)23(26,27)43(39,40)41/h1-8,16-17H,9-11H2,(H2,28,34)(H,29,31)(H,30,35)(H,32,33)(H2,36,37,38)(H2,39,40,41)/t16-,17-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant His6-fused SHP2 catalytic domain (unknown origin) using p-nitrophenyl phosphate as substrate by spectrophotometric analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00249
BindingDB Entry DOI: 10.7270/Q2736VH5
More data for this
Ligand-Target Pair
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