Compile Data Set for Download or QSAR
Found 402 Enz. Inhib. hit(s) with Target = 'TYR_PHOSPHATASE_2 domain-containing protein'
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50544441(CHEMBL4637373 | US11192850, Entry 4u)
Show SMILES OC(=O)C(=O)Nc1ccc(cc1)C#Cc1ccc(cc1Br)C(F)(F)F
Show InChI InChI=1S/C17H9BrF3NO3/c18-14-9-12(17(19,20)21)6-5-11(14)4-1-10-2-7-13(8-3-10)22-15(23)16(24)25/h2-3,5-9H,(H,22,23)(H,24,25)
Affinity DataKi:  1.20nMAssay Description:Competitive inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using varying levels of p-nitrophenyl phosphate as...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50544440(CHEMBL4647367 | US11192850, Entry 4t)
Show SMILES OC(=O)C(=O)Nc1ccc(cc1)C#Cc1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C17H9ClF3NO3/c18-14-9-12(17(19,20)21)6-5-11(14)4-1-10-2-7-13(8-3-10)22-15(23)16(24)25/h2-3,5-9H,(H,22,23)(H,24,25)
Affinity DataKi:  2.70nMAssay Description:Competitive inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using varying levels of p-nitrophenyl phosphate as...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50544442(CHEMBL4638011 | US11192850, Entry 4v)
Show SMILES OC(=O)C(=O)Nc1ccc(cc1)C#Cc1ccc(cc1F)C(F)(F)F
Show InChI InChI=1S/C17H9F4NO3/c18-14-9-12(17(19,20)21)6-5-11(14)4-1-10-2-7-13(8-3-10)22-15(23)16(24)25/h2-3,5-9H,(H,22,23)(H,24,25)
Affinity DataKi:  4.90nMAssay Description:Competitive inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using varying levels of p-nitrophenyl phosphate as...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50341982(5-(2-cyclohexyl-4-((1-(6-(4-fluoro-2-methylphenyls...)
Show SMILES Cc1cc(F)ccc1S(=O)(=O)NCCCCCCn1cc(COc2ccc(-c3cc(no3)C(O)=O)c(c2)C2CCCCC2)nn1
Show InChI InChI=1S/C32H38FN5O6S/c1-22-17-24(33)11-14-31(22)45(41,42)34-15-7-2-3-8-16-38-20-25(35-37-38)21-43-26-12-13-27(30-19-29(32(39)40)36-44-30)28(18-26)23-9-5-4-6-10-23/h11-14,17-20,23,34H,2-10,15-16,21H2,1H3,(H,39,40)
Affinity DataKi:  150nMAssay Description:Inhibition of Mycobacterium tuberculosis ptpBMore data for this Ligand-Target Pair
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50464769(CHEMBL4290098)
Show SMILES CC(C)=CCc1c(O)ccc(C(=O)[C@@H]2[C@H](CC(C)=C[C@H]2c2c(O)cc(O)c3c2oc(c(CC=C(C)C)c3=O)-c2ccc(O)cc2O)c2ccc(O)cc2O)c1O
Show InChI InChI=1S/C45H44O11/c1-21(2)6-10-27-33(48)15-14-29(41(27)53)42(54)38-31(26-12-8-24(46)18-34(26)49)16-23(5)17-32(38)39-36(51)20-37(52)40-43(55)30(11-7-22(3)4)44(56-45(39)40)28-13-9-25(47)19-35(28)50/h6-9,12-15,17-20,31-32,38,46-53H,10-11,16H2,1-5H3/t31-,32-,38-/m1/s1
Affinity DataKi:  200nMAssay Description:Inhibition of Mycobacterium tuberculosis PtpB using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition meas...More data for this Ligand-Target Pair
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM26104(5-{2-cyclohexyl-4-[4-fluoro-3-(trifluoromethyl)phe...)
Show SMILES OC(=O)c1cc(on1)-c1ccc(cc1C1CCCCC1)-c1ccc(F)c(c1)C(F)(F)F
Show InChI InChI=1S/C23H19F4NO3/c24-19-9-7-15(11-18(19)23(25,26)27)14-6-8-16(21-12-20(22(29)30)28-31-21)17(10-14)13-4-2-1-3-5-13/h6-13H,1-5H2,(H,29,30)
Affinity DataKi:  220nM ΔG°:  -37.6kJ/molepH: 7.4 T: 2°CAssay Description:The reaction was started by addition of pNPP substrate, and reaction progress was monitored at 405 nm. The initial rate data collected was used for d...More data for this Ligand-Target Pair
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM26104(5-{2-cyclohexyl-4-[4-fluoro-3-(trifluoromethyl)phe...)
Show SMILES OC(=O)c1cc(on1)-c1ccc(cc1C1CCCCC1)-c1ccc(F)c(c1)C(F)(F)F
Show InChI InChI=1S/C23H19F4NO3/c24-19-9-7-15(11-18(19)23(25,26)27)14-6-8-16(21-12-20(22(29)30)28-31-21)17(10-14)13-4-2-1-3-5-13/h6-13H,1-5H2,(H,29,30)
Affinity DataKi:  220nMAssay Description:Competitive inhibition of Mycobacterium tuberculosis H37Rv PTP-B expressed in Escherichia coli DE3 using p-nitrophenyl phosphate as substrate preincu...More data for this Ligand-Target Pair
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50341985(CHEMBL1765366)
Show SMILES [O-][N+](=O)c1ccc2N(Cc3cccc(F)c3)C(=O)[C@@]3(N(C(=O)CS3(=O)=O)c3ccc(F)c(F)c3)c2c1
Show InChI InChI=1S/C23H14F3N3O6S/c24-14-3-1-2-13(8-14)11-27-20-7-5-16(29(32)33)9-17(20)23(22(27)31)28(21(30)12-36(23,34)35)15-4-6-18(25)19(26)10-15/h1-10H,11-12H2/t23-/m1/s1
Affinity DataKi:  250nMAssay Description:Inhibition of Mycobacterium tuberculosis ptpBMore data for this Ligand-Target Pair
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50464771(CHEMBL4279417)
Show SMILES CC(C)=CCc1c(oc2c([C@@H]3C=C(C)C[C@@H]([C@H]3C(=O)c3ccc(O)cc3O)c3ccc(O)cc3O)c(O)cc(O)c2c1=O)-c1ccc(O)cc1O
Show InChI InChI=1S/C40H36O11/c1-18(2)4-8-26-38(50)36-33(48)17-32(47)35(40(36)51-39(26)25-11-7-22(43)16-31(25)46)28-13-19(3)12-27(23-9-5-20(41)14-29(23)44)34(28)37(49)24-10-6-21(42)15-30(24)45/h4-7,9-11,13-17,27-28,34,41-48H,8,12H2,1-3H3/t27-,28-,34-/m1/s1
Affinity DataKi:  390nMAssay Description:Inhibition of Mycobacterium tuberculosis PtpB using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition meas...More data for this Ligand-Target Pair
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50544111(CHEMBL4638054)
Show SMILES OC(=O)c1ccc(\C=C\C(=O)c2cccc(c2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C16H11NO5/c18-15(13-2-1-3-14(10-13)17(21)22)9-6-11-4-7-12(8-5-11)16(19)20/h1-10H,(H,19,20)/b9-6+
Affinity DataKi:  400nMAssay Description:Competitive inhibition of Mycobacterium tuberculosis PtpB assessed as inhibition constant using varying level of pNPP as substrate by Lineweaver-Burk...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM26103(5-{4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(propa...)
Show SMILES CC(C)c1cc(ccc1-c1cc(no1)C(O)=O)-c1ccc(F)c(c1)C(F)(F)F
Show InChI InChI=1S/C20H15F4NO3/c1-10(2)14-7-11(12-4-6-16(21)15(8-12)20(22,23)24)3-5-13(14)18-9-17(19(26)27)25-28-18/h3-10H,1-2H3,(H,26,27)
Affinity DataKi:  500nM ΔG°:  -35.6kJ/molepH: 7.4 T: 2°CAssay Description:The reaction was started by addition of pNPP substrate, and reaction progress was monitored at 405 nm. The initial rate data collected was used for d...More data for this Ligand-Target Pair
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM26102(5-[2-(propan-2-yl)-4-[3-(trifluoromethyl)phenyl]ph...)
Show SMILES CC(C)c1cc(ccc1-c1cc(no1)C(O)=O)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C20H16F3NO3/c1-11(2)16-9-13(12-4-3-5-14(8-12)20(21,22)23)6-7-15(16)18-10-17(19(25)26)24-27-18/h3-11H,1-2H3,(H,25,26)
Affinity DataKi:  850nM ΔG°:  -34.3kJ/molepH: 7.4 T: 2°CAssay Description:The reaction was started by addition of pNPP substrate, and reaction progress was monitored at 405 nm. The initial rate data collected was used for d...More data for this Ligand-Target Pair
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50343142(CHEMBL1773168 | N-(4-butylphenyl)-2-oxo-1,2-dihydr...)
Show SMILES CCCCc1ccc(NS(=O)(=O)c2ccc3NC(=O)c4cccc2c34)cc1
Show InChI InChI=1S/C21H20N2O3S/c1-2-3-5-14-8-10-15(11-9-14)23-27(25,26)19-13-12-18-20-16(19)6-4-7-17(20)21(24)22-18/h4,6-13,23H,2-3,5H2,1H3,(H,22,24)
Affinity DataKi:  1.10E+3nMAssay Description:Non-competitive inhibition of Mycobacterium tuberculosis N-terminal His6-tagged PTPB assessed as production of p-nitrophenol from pNPP substrate by L...More data for this Ligand-Target Pair
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50518482(CHEMBL4582827)
Show SMILES CCOC(=O)C1=C(C)Oc2nc(C)n(Cc3cn(nn3)[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c(=O)c2C1c1ccc(cc1)C(C)C
Show InChI InChI=1S/C38H45N5O13/c1-10-50-38(49)29-19(4)52-35-31(30(29)26-13-11-25(12-14-26)18(2)3)36(48)42(20(5)39-35)15-27-16-43(41-40-27)37-34(55-24(9)47)33(54-23(8)46)32(53-22(7)45)28(56-37)17-51-21(6)44/h11-14,16,18,28,30,32-34,37H,10,15,17H2,1-9H3/t28-,30?,32-,33+,34-,37-/m1/s1
Affinity DataKi:  1.10E+3nMAssay Description:Competitive inhibition of Mycobacterium tuberculosis PTPB using varying levels of pNPP as substrate preincubated for 15 mins followed by substrate ad...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50464770(CHEMBL4280952)
Show SMILES CC(C)=CCc1c(O)ccc(C(=O)[C@@H]2[C@H](CC(C)=C[C@@H]2c2c(O)cc(\C=C\c3ccc(O)cc3O)cc2O)c2ccc(O)cc2O)c1O
Show InChI InChI=1S/C39H38O9/c1-20(2)4-10-27-31(42)13-12-28(38(27)47)39(48)36-29(26-11-9-25(41)19-33(26)44)14-21(3)15-30(36)37-34(45)16-22(17-35(37)46)5-6-23-7-8-24(40)18-32(23)43/h4-9,11-13,15-19,29-30,36,40-47H,10,14H2,1-3H3/b6-5+/t29-,30+,36-/m1/s1
Affinity DataKi:  1.60E+3nMAssay Description:Inhibition of Mycobacterium tuberculosis PtpB using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition meas...More data for this Ligand-Target Pair
Ligand InfoKEGGPC cidPC sid
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50518483(CHEMBL4462119)
Show SMILES CCOC(=O)C1=C(C)Oc2nc(C)n(Cc3cn(nn3)[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c(=O)c2C1c1ccc(Br)cc1
Show InChI InChI=1S/C35H38BrN5O13/c1-8-48-35(47)26-16(2)50-32-28(27(26)22-9-11-23(36)12-10-22)33(46)40(17(3)37-32)13-24-14-41(39-38-24)34-31(53-21(7)45)30(52-20(6)44)29(51-19(5)43)25(54-34)15-49-18(4)42/h9-12,14,25,27,29-31,34H,8,13,15H2,1-7H3/t25-,27?,29-,30+,31-,34-/m1/s1
Affinity DataKi:  1.80E+3nMAssay Description:Competitive inhibition of Mycobacterium tuberculosis PTPB using varying levels of pNPP as substrate preincubated for 15 mins followed by substrate ad...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50518497(CHEMBL4594179)
Show SMILES CCOC(=O)C1=C(C)Oc2nc(C)n(Cc3cn(nn3)[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c(=O)c2C1c1ccc(C)cc1
Show InChI InChI=1S/C36H41N5O13/c1-9-48-36(47)27-18(3)50-33-29(28(27)24-12-10-17(2)11-13-24)34(46)40(19(4)37-33)14-25-15-41(39-38-25)35-32(53-23(8)45)31(52-22(7)44)30(51-21(6)43)26(54-35)16-49-20(5)42/h10-13,15,26,28,30-32,35H,9,14,16H2,1-8H3/t26-,28?,30-,31+,32-,35-/m1/s1
Affinity DataKi:  2.16E+3nMAssay Description:Competitive inhibition of Mycobacterium tuberculosis PTPB using varying levels of pNPP as substrate preincubated for 15 mins followed by substrate ad...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM26101(5-{4-[3-(trifluoromethyl)phenyl]phenyl}-1,2-oxazol...)
Show SMILES OC(=O)c1cc(on1)-c1ccc(cc1)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C17H10F3NO3/c18-17(19,20)13-3-1-2-12(8-13)10-4-6-11(7-5-10)15-9-14(16(22)23)21-24-15/h1-9H,(H,22,23)
Affinity DataKi:  2.50E+3nM ΔG°:  -31.7kJ/molepH: 7.4 T: 2°CAssay Description:The reaction was started by addition of pNPP substrate, and reaction progress was monitored at 405 nm. The initial rate data collected was used for d...More data for this Ligand-Target Pair
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50343147(CHEMBL1773180 | N1-(furan-2-ylmethyl)-N2-(1-(4-(4-...)
Show SMILES COc1ccc(cc1)N1CCN(CC1)C(C(C)NC(=O)C(=O)NCc1ccco1)c1cccs1
Show InChI InChI=1S/C25H30N4O4S/c1-18(27-25(31)24(30)26-17-21-5-3-15-33-21)23(22-6-4-16-34-22)29-13-11-28(12-14-29)19-7-9-20(32-2)10-8-19/h3-10,15-16,18,23H,11-14,17H2,1-2H3,(H,26,30)(H,27,31)
Affinity DataKi:  3.20E+3nMAssay Description:Competitive inhibition of Mycobacterium tuberculosis N-terminal His6-tagged PTPB assessed as production of p-nitrophenol from pNPP substrate by Linew...More data for this Ligand-Target Pair
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50343148(CHEMBL1773181 | N1-(1-(4-(4-fluorophenyl)piperazin...)
Show SMILES CC(NC(=O)C(=O)NCc1cccnc1)C(N1CCN(CC1)c1ccc(F)cc1)c1cccs1
Show InChI InChI=1S/C25H28FN5O2S/c1-18(29-25(33)24(32)28-17-19-4-2-10-27-16-19)23(22-5-3-15-34-22)31-13-11-30(12-14-31)21-8-6-20(26)7-9-21/h2-10,15-16,18,23H,11-14,17H2,1H3,(H,28,32)(H,29,33)
Affinity DataKi:  4.00E+3nMAssay Description:Competitive inhibition of Mycobacterium tuberculosis N-terminal His6-tagged PTPB assessed as production of p-nitrophenol from pNPP substrate by Linew...More data for this Ligand-Target Pair
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50509490(CHEMBL4467104)
Show SMILES CC[C@H](COC(C)=O)C[C@H](C)C[C@H](C)C[C@@H](C)\C=C(/C)\C=C(\C=C\C=C\C(O)=O)/C(O)=O
Show InChI InChI=1S/C26H40O6/c1-7-23(17-32-22(6)27)15-20(4)13-18(2)12-19(3)14-21(5)16-24(26(30)31)10-8-9-11-25(28)29/h8-11,14,16,18-20,23H,7,12-13,15,17H2,1-6H3,(H,28,29)(H,30,31)/b10-8+,11-9+,21-14+,24-16-/t18-,19-,20-,23+/m1/s1
Affinity DataKi:  5.20E+3nMAssay Description:Non-competitive inhibition of Mycobacterium tuberculosis H37Rv ptpB expressed in Escherichia coli BL21 (DH3) cells using p-nitrophenyl phosphate as s...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50509486(CHEMBL4443444)
Show SMILES CC[C@H](C)C[C@H](C)C[C@@H]1CO[C@H]([C@H](C)C1)C(\C)=C/C(=C/C=C/CC(O)=O)/C(O)=O
Show InChI InChI=1S/C24H38O5/c1-6-16(2)11-17(3)12-20-13-18(4)23(29-15-20)19(5)14-21(24(27)28)9-7-8-10-22(25)26/h7-9,14,16-18,20,23H,6,10-13,15H2,1-5H3,(H,25,26)(H,27,28)/b8-7+,19-14-,21-9-/t16-,17-,18+,20-,23+/m0/s1
Affinity DataKi:  7.00E+3nMAssay Description:Non-competitive inhibition of Mycobacterium tuberculosis H37Rv ptpB expressed in Escherichia coli BL21 (DH3) cells using p-nitrophenyl phosphate as s...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50363156(CHEMBL1946998)
Show SMILES OC(=O)c1ccc(\C=C\C(=O)c2ccc3ccccc3c2)cc1
Show InChI InChI=1S/C20H14O3/c21-19(12-7-14-5-8-16(9-6-14)20(22)23)18-11-10-15-3-1-2-4-17(15)13-18/h1-13H,(H,22,23)/b12-7+
Affinity DataKi:  8.00E+3nMAssay Description:Competitive inhibition of Mycobacterium tuberculosis PTP-B using p-nitrophenyl phosphate as substrate measured for 10 mins by Lineweaver-Burk plot an...More data for this Ligand-Target Pair
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM26099(5-{4-[3-(trifluoromethyl)phenyl]phenyl}-1,2-thiazo...)
Show SMILES FC(F)(F)c1cccc(c1)-c1ccc(cc1)C1CC(=O)NS1(=O)=O
Show InChI InChI=1S/C16H12F3NO3S/c17-16(18,19)13-3-1-2-12(8-13)10-4-6-11(7-5-10)14-9-15(21)20-24(14,22)23/h1-8,14H,9H2,(H,20,21)
Affinity DataKi:  8.80E+3nM ΔG°:  -28.6kJ/molepH: 7.4 T: 2°CAssay Description:The reaction was started by addition of pNPP substrate, and reaction progress was monitored at 405 nm. The initial rate data collected was used for d...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50509488(CHEMBL4582853)
Show SMILES CC[C@H](C)C[C@H](C)C[C@@H]1CO[C@H]([C@H](C)C1)C(\C)=C\C(=C/C=C/CC(O)=O)\C(O)=O
Show InChI InChI=1S/C24H38O5/c1-6-16(2)11-17(3)12-20-13-18(4)23(29-15-20)19(5)14-21(24(27)28)9-7-8-10-22(25)26/h7-9,14,16-18,20,23H,6,10-13,15H2,1-5H3,(H,25,26)(H,27,28)/b8-7+,19-14+,21-9+/t16-,17-,18+,20-,23+/m0/s1
Affinity DataKi:  8.90E+3nMAssay Description:Non-competitive inhibition of Mycobacterium tuberculosis H37Rv ptpB expressed in Escherichia coli BL21 (DH3) cells using p-nitrophenyl phosphate as s...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50363142(CHEMBL519069)
Show SMILES Brc1ccc(cc1)C(=O)\C=C\c1ccc2ccccc2c1
Show InChI InChI=1S/C19H13BrO/c20-18-10-8-16(9-11-18)19(21)12-6-14-5-7-15-3-1-2-4-17(15)13-14/h1-13H/b12-6+
Affinity DataKi:  1.00E+4nMAssay Description:Competitive inhibition of Mycobacterium tuberculosis PTP-B using p-nitrophenyl phosphate as substrate measured for 10 mins by Lineweaver-Burk plot an...More data for this Ligand-Target Pair
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50363136(CHEMBL455453)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)\C=C\c1ccc2OCOc2c1
Show InChI InChI=1S/C16H11NO5/c18-14(12-3-5-13(6-4-12)17(19)20)7-1-11-2-8-15-16(9-11)22-10-21-15/h1-9H,10H2/b7-1+
Affinity DataKi:  1.30E+4nMAssay Description:Competitive inhibition of Mycobacterium tuberculosis PTP-B using p-nitrophenyl phosphate as substrate measured for 10 mins by Lineweaver-Burk plot an...More data for this Ligand-Target Pair
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50509487(CHEMBL4471162)
Show SMILES CC[C@H](C)C[C@H](C)C[C@H](CO)C[C@@H](C)\C=C(/C)\C=C(/C)\C=C\C=C\C(=O)N1CCCC(O)C1=O
Show InChI InChI=1S/C29H47NO4/c1-7-21(2)15-24(5)18-26(20-31)19-25(6)17-23(4)16-22(3)11-8-9-13-28(33)30-14-10-12-27(32)29(30)34/h8-9,11,13,16-17,21,24-27,31-32H,7,10,12,14-15,18-20H2,1-6H3/b11-8+,13-9+,22-16+,23-17+/t21-,24-,25-,26-,27?/m0/s1
Affinity DataKi:  1.60E+4nMAssay Description:Non-competitive inhibition of Mycobacterium tuberculosis H37Rv ptpB expressed in Escherichia coli BL21 (DH3) cells using p-nitrophenyl phosphate as s...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50544441(CHEMBL4637373 | US11192850, Entry 4u)
Show SMILES OC(=O)C(=O)Nc1ccc(cc1)C#Cc1ccc(cc1Br)C(F)(F)F
Show InChI InChI=1S/C17H9BrF3NO3/c18-14-9-12(17(19,20)21)6-5-11(14)4-1-10-2-7-13(8-3-10)22-15(23)16(24)25/h2-3,5-9H,(H,22,23)(H,24,25)
Affinity DataIC50: 4.10nMAssay Description:Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50544440(CHEMBL4647367 | US11192850, Entry 4t)
Show SMILES OC(=O)C(=O)Nc1ccc(cc1)C#Cc1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C17H9ClF3NO3/c18-14-9-12(17(19,20)21)6-5-11(14)4-1-10-2-7-13(8-3-10)22-15(23)16(24)25/h2-3,5-9H,(H,22,23)(H,24,25)
Affinity DataIC50: 6.40nMAssay Description:Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50544442(CHEMBL4638011 | US11192850, Entry 4v)
Show SMILES OC(=O)C(=O)Nc1ccc(cc1)C#Cc1ccc(cc1F)C(F)(F)F
Show InChI InChI=1S/C17H9F4NO3/c18-14-9-12(17(19,20)21)6-5-11(14)4-1-10-2-7-13(8-3-10)22-15(23)16(24)25/h2-3,5-9H,(H,22,23)(H,24,25)
Affinity DataIC50: 12nMAssay Description:Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50544444(CHEMBL4649112 | US11192850, Entry 4x)
Show SMILES OC(=O)C(=O)Nc1ccc(cc1)C#Cc1ccc(cc1C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C18H9F6NO3/c19-17(20,21)12-6-5-11(14(9-12)18(22,23)24)4-1-10-2-7-13(8-3-10)25-15(26)16(27)28/h2-3,5-9H,(H,25,26)(H,27,28)
Affinity DataIC50: 14nMAssay Description:Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50544431(CHEMBL4637459 | US11192850, Entry 4k)
Show SMILES OC(=O)C(=O)Nc1ccc(cc1)C#Cc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C17H10F3NO3/c18-17(19,20)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)21-15(22)16(23)24/h3-10H,(H,21,22)(H,23,24)
Affinity DataIC50: 15nMAssay Description:Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50544441(CHEMBL4637373 | US11192850, Entry 4u)
Show SMILES OC(=O)C(=O)Nc1ccc(cc1)C#Cc1ccc(cc1Br)C(F)(F)F
Show InChI InChI=1S/C17H9BrF3NO3/c18-14-9-12(17(19,20)21)6-5-11(14)4-1-10-2-7-13(8-3-10)22-15(23)16(24)25/h2-3,5-9H,(H,22,23)(H,24,25)
Affinity DataIC50: 21nMAssay Description:Inhibition of Mycobacterium tuberculosis PTPB I203A mutant expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measur...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50544443(CHEMBL4641106 | US11192850, Entry 4w)
Show SMILES OC(=O)C(=O)Nc1ccc(cc1)C#Cc1ccc(cc1C#N)C(F)(F)F
Show InChI InChI=1S/C18H9F3N2O3/c19-18(20,21)14-6-5-12(13(9-14)10-22)4-1-11-2-7-15(8-3-11)23-16(24)17(25)26/h2-3,5-9H,(H,23,24)(H,25,26)
Affinity DataIC50: 23nMAssay Description:Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50544421(CHEMBL4633958)
Show SMILES OC(=O)C(=O)Nc1ccc(cc1)C#Cc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C17H11NO5/c19-15(17(22)23)18-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)16(20)21/h3-10H,(H,18,19)(H,20,21)(H,22,23)
Affinity DataIC50: 23nMAssay Description:Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50544440(CHEMBL4647367 | US11192850, Entry 4t)
Show SMILES OC(=O)C(=O)Nc1ccc(cc1)C#Cc1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C17H9ClF3NO3/c18-14-9-12(17(19,20)21)6-5-11(14)4-1-10-2-7-13(8-3-10)22-15(23)16(24)25/h2-3,5-9H,(H,22,23)(H,24,25)
Affinity DataIC50: 25nMAssay Description:Inhibition of Mycobacterium tuberculosis PTPB I203A mutant expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measur...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50544422(CHEMBL4647032 | US11192850, Entry 4b)
Show SMILES COC(=O)c1cc(ccc1O)C#Cc1ccc(NC(=O)C(O)=O)cc1
Show InChI InChI=1S/C18H13NO6/c1-25-18(24)14-10-12(6-9-15(14)20)3-2-11-4-7-13(8-5-11)19-16(21)17(22)23/h4-10,20H,1H3,(H,19,21)(H,22,23)
Affinity DataIC50: 25nMAssay Description:Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50544428(CHEMBL4645770 | US11192850, Entry 4h)
Show SMILES CC(C)(C)c1ccc(cc1)C#Cc1ccc(NC(=O)C(O)=O)cc1
Show InChI InChI=1S/C20H19NO3/c1-20(2,3)16-10-6-14(7-11-16)4-5-15-8-12-17(13-9-15)21-18(22)19(23)24/h6-13H,1-3H3,(H,21,22)(H,23,24)
Affinity DataIC50: 26nMAssay Description:Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50544429(CHEMBL4649838 | US11192850, Entry 4i)
Show SMILES OC(=O)C(=O)Nc1ccc(cc1)C#Cc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C17H10F3NO4/c18-17(19,20)25-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)21-15(22)16(23)24/h3-10H,(H,21,22)(H,23,24)
Affinity DataIC50: 27nMAssay Description:Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50544424(CHEMBL4632655 | US11192850, Entry 4d)
Show SMILES COC(=O)c1cc(C#Cc2ccc(NC(=O)C(O)=O)cc2)c(cc1O)N(C)C
Show InChI InChI=1S/C20H18N2O6/c1-22(2)16-11-17(23)15(20(27)28-3)10-13(16)7-4-12-5-8-14(9-6-12)21-18(24)19(25)26/h5-6,8-11,23H,1-3H3,(H,21,24)(H,25,26)
Affinity DataIC50: 30nMAssay Description:Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM528531(BDBM50544423 | US11192850, Entry 4c)
Show SMILES COC(=O)c1ccc(cc1O)C#Cc1ccc(NC(=O)C(O)=O)cc1
Show InChI InChI=1S/C18H13NO6/c1-25-18(24)14-9-6-12(10-15(14)20)3-2-11-4-7-13(8-5-11)19-16(21)17(22)23/h4-10,20H,1H3,(H,19,21)(H,22,23)
Affinity DataIC50: 32nMAssay Description:Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50544434(CHEMBL4644874 | US11192850, Entry 4n)
Show SMILES OC(=O)C(=O)Nc1ccc(cc1)C#Cc1ccc(O)c(Br)c1
Show InChI InChI=1S/C16H10BrNO4/c17-13-9-11(5-8-14(13)19)2-1-10-3-6-12(7-4-10)18-15(20)16(21)22/h3-9,19H,(H,18,20)(H,21,22)
Affinity DataIC50: 33nMAssay Description:Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50544439(CHEMBL4646506 | US11192850, Entry 4s)
Show SMILES CC(C)(C)OC(=O)Nc1ccc(cc1)C#Cc1ccc(NC(=O)C(O)=O)cc1
Show InChI InChI=1S/C21H20N2O5/c1-21(2,3)28-20(27)23-17-12-8-15(9-13-17)5-4-14-6-10-16(11-7-14)22-18(24)19(25)26/h6-13H,1-3H3,(H,22,24)(H,23,27)(H,25,26)
Affinity DataIC50: 35nMAssay Description:Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50544438(CHEMBL4635765 | US11192850, Entry 4r)
Show SMILES OC(=O)C(=O)Nc1ccc(cc1)C#Cc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C23H17NO4/c25-22(23(26)27)24-20-12-8-17(9-13-20)6-7-18-10-14-21(15-11-18)28-16-19-4-2-1-3-5-19/h1-5,8-15H,16H2,(H,24,25)(H,26,27)
Affinity DataIC50: 38nMAssay Description:Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50544442(CHEMBL4638011 | US11192850, Entry 4v)
Show SMILES OC(=O)C(=O)Nc1ccc(cc1)C#Cc1ccc(cc1F)C(F)(F)F
Show InChI InChI=1S/C17H9F4NO3/c18-14-9-12(17(19,20)21)6-5-11(14)4-1-10-2-7-13(8-3-10)22-15(23)16(24)25/h2-3,5-9H,(H,22,23)(H,24,25)
Affinity DataIC50: 40nMAssay Description:Inhibition of Mycobacterium tuberculosis PTPB I203A mutant expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measur...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50544431(CHEMBL4637459 | US11192850, Entry 4k)
Show SMILES OC(=O)C(=O)Nc1ccc(cc1)C#Cc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C17H10F3NO3/c18-17(19,20)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)21-15(22)16(23)24/h3-10H,(H,21,22)(H,23,24)
Affinity DataIC50: 43nMAssay Description:Inhibition of Mycobacterium tuberculosis PTPB I203A mutant expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measur...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50544430(CHEMBL4647377 | US11192850, Entry 4j)
Show SMILES OC(=O)C(=O)Nc1ccc(cc1)C#Cc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C17H10F3NO3/c18-17(19,20)13-3-1-2-12(10-13)5-4-11-6-8-14(9-7-11)21-15(22)16(23)24/h1-3,6-10H,(H,21,22)(H,23,24)
Affinity DataIC50: 53nMAssay Description:Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50544425(CHEMBL4640123 | US11192850, Entry 4e)
Show SMILES COC(=O)c1cc(C#Cc2cccc(NC(=O)C(O)=O)c2)c(cc1O)N(C)C
Show InChI InChI=1S/C20H18N2O6/c1-22(2)16-11-17(23)15(20(27)28-3)10-13(16)8-7-12-5-4-6-14(9-12)21-18(24)19(25)26/h4-6,9-11,23H,1-3H3,(H,21,24)(H,25,26)
Affinity DataIC50: 57nMAssay Description:Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTYR_PHOSPHATASE_2 domain-containing protein(Mycobacterium tuberculosis)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50544436(CHEMBL4649291 | US11192850, Entry 4p)
Show SMILES OC(=O)C(=O)Nc1ccc(cc1)C#Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C18H9F6NO3/c19-17(20,21)12-7-11(8-13(9-12)18(22,23)24)2-1-10-3-5-14(6-4-10)25-15(26)16(27)28/h3-9H,(H,25,26)(H,27,28)
Affinity DataIC50: 60nMAssay Description:Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
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