Compile Data Set for Download or QSAR
Found 19 Enz. Inhib. hit(s) with all data for entry = 50012706
TargetS-adenosylmethionine synthase isoform type-2(Human)
Usona Institute

Curated by ChEMBL
LigandPNGBDBM50559540(CHEMBL4750527)
Show SMILES CCOc1ccc2nn(-c3ccc4nn(C)cc4c3)c(=O)c(-c3ccc(OC)cc3)c2n1
Show InChI InChI=1S/C24H21N5O3/c1-4-32-21-12-11-20-23(25-21)22(15-5-8-18(31-3)9-6-15)24(30)29(27-20)17-7-10-19-16(13-17)14-28(2)26-19/h5-14H,4H2,1-3H3
Affinity DataIC50: 100nMAssay Description:Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells using L-methionine as substrate incubated for 60 mins followed by s...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetS-adenosylmethionine synthase isoform type-2(Human)
Usona Institute

Curated by ChEMBL
LigandPNGBDBM50559540(CHEMBL4750527)
Show SMILES CCOc1ccc2nn(-c3ccc4nn(C)cc4c3)c(=O)c(-c3ccc(OC)cc3)c2n1
Show InChI InChI=1S/C24H21N5O3/c1-4-32-21-12-11-20-23(25-21)22(15-5-8-18(31-3)9-6-15)24(30)29(27-20)17-7-10-19-16(13-17)14-28(2)26-19/h5-14H,4H2,1-3H3
Affinity DataIC50: 100nMAssay Description:Inhibition of MAT2A in human HCT-116 cells assessed as reduction in SAM incubated for 72 hrs by LC-MS/MS analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetS-adenosylmethionine synthase isoform type-2(Human)
Usona Institute

Curated by ChEMBL
LigandPNGBDBM50559542(CHEMBL4746079)
Show SMILES Cn1cc2cc(ccc2n1)-n1nc2ccc(OCC(F)(F)F)nc2c(-c2ccc(Cl)cc2)c1=O
Show InChI InChI=1S/C23H15ClF3N5O2/c1-31-11-14-10-16(6-7-17(14)29-31)32-22(33)20(13-2-4-15(24)5-3-13)21-18(30-32)8-9-19(28-21)34-12-23(25,26)27/h2-11H,12H2,1H3
Affinity DataIC50: 100nMAssay Description:Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells using L-methionine as substrate incubated for 60 mins followed by s...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetS-adenosylmethionine synthase isoform type-2(Human)
Usona Institute

Curated by ChEMBL
LigandPNGBDBM50559543(CHEMBL4754086)
Show SMILES Cn1cc2cc(ccc2n1)-n1nc2ccc(OCC(F)F)nc2c(-c2ccc(OC(F)F)cc2)c1=O
Show InChI InChI=1S/C24H17F4N5O3/c1-32-11-14-10-15(4-7-17(14)30-32)33-23(34)21(13-2-5-16(6-3-13)36-24(27)28)22-18(31-33)8-9-20(29-22)35-12-19(25)26/h2-11,19,24H,12H2,1H3
Affinity DataIC50: 100nMAssay Description:Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells using L-methionine as substrate incubated for 60 mins followed by s...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetS-adenosylmethionine synthase isoform type-2(Human)
Usona Institute

Curated by ChEMBL
LigandPNGBDBM50559544(CHEMBL4751206)
Show SMILES COc1ccc(cn1)-c1c2nc(OCC(F)F)ccc2nn(-c2ccc3nn(C)cc3c2)c1=O
Show InChI InChI=1S/C23H18F2N6O3/c1-30-11-14-9-15(4-5-16(14)28-30)31-23(32)21(13-3-7-19(33-2)26-10-13)22-17(29-31)6-8-20(27-22)34-12-18(24)25/h3-11,18H,12H2,1-2H3
Affinity DataIC50: 100nMAssay Description:Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells using L-methionine as substrate incubated for 60 mins followed by s...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetS-adenosylmethionine synthase isoform type-2(Human)
Usona Institute

Curated by ChEMBL
LigandPNGBDBM50559545(CHEMBL4762089)
Show SMILES Cn1cc2cc(ccc2n1)-n1nc2ccc(OCCC(F)(F)F)nc2c(-c2ccc(OC(F)F)cc2)c1=O
Show InChI InChI=1S/C25H18F5N5O3/c1-34-13-15-12-16(4-7-18(15)32-34)35-23(36)21(14-2-5-17(6-3-14)38-24(26)27)22-19(33-35)8-9-20(31-22)37-11-10-25(28,29)30/h2-9,12-13,24H,10-11H2,1H3
Affinity DataIC50: 100nMAssay Description:Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells using L-methionine as substrate incubated for 60 mins followed by s...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetS-adenosylmethionine synthase isoform type-2(Human)
Usona Institute

Curated by ChEMBL
LigandPNGBDBM50559546(CHEMBL4760483)
Show SMILES Cn1cc2cc(ccc2n1)-n1nc2ccc(SCC(F)(F)F)nc2c(-c2ccc(OC(F)F)cc2)c1=O
Show InChI InChI=1S/C24H16F5N5O2S/c1-33-11-14-10-15(4-7-17(14)31-33)34-22(35)20(13-2-5-16(6-3-13)36-23(25)26)21-18(32-34)8-9-19(30-21)37-12-24(27,28)29/h2-11,23H,12H2,1H3
Affinity DataIC50: 100nMAssay Description:Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells using L-methionine as substrate incubated for 60 mins followed by s...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetS-adenosylmethionine synthase isoform type-2(Human)
Usona Institute

Curated by ChEMBL
LigandPNGBDBM50559547(CHEMBL4754303)
Show SMILES FC(F)COc1ccc2nn(-c3ccc4ncsc4c3)c(=O)c(-c3ccc(OC(F)F)cc3)c2n1
Show InChI InChI=1S/C23H14F4N4O3S/c24-18(25)10-33-19-8-7-16-21(29-19)20(12-1-4-14(5-2-12)34-23(26)27)22(32)31(30-16)13-3-6-15-17(9-13)35-11-28-15/h1-9,11,18,23H,10H2
Affinity DataIC50: 100nMAssay Description:Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells using L-methionine as substrate incubated for 60 mins followed by s...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetS-adenosylmethionine synthase isoform type-2(Human)
Usona Institute

Curated by ChEMBL
LigandPNGBDBM50559548(CHEMBL4741054)
Show SMILES [2H]C([2H])([2H])Oc1n(C)nc2ccc(cc12)-n1nc2ccc(OCC(F)F)nc2c(-c2ccc(OC(F)F)cc2)c1=O
Show InChI InChI=1S/C25H19F4N5O4/c1-33-24(36-2)16-11-14(5-8-17(16)31-33)34-23(35)21(13-3-6-15(7-4-13)38-25(28)29)22-18(32-34)9-10-20(30-22)37-12-19(26)27/h3-11,19,25H,12H2,1-2H3/i2D3
Affinity DataIC50: 100nMAssay Description:Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells using L-methionine as substrate incubated for 60 mins followed by s...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetS-adenosylmethionine synthase isoform type-2(Human)
Usona Institute

Curated by ChEMBL
LigandPNGBDBM50559549(CHEMBL4786665)
Show SMILES FC(F)COc1ccc2nn(-c3ccc4OCCc4c3)c(=O)c(-c3ccc(OC(F)F)cc3)c2n1
Show InChI InChI=1S/C24H17F4N3O4/c25-19(26)12-34-20-8-6-17-22(29-20)21(13-1-4-16(5-2-13)35-24(27)28)23(32)31(30-17)15-3-7-18-14(11-15)9-10-33-18/h1-8,11,19,24H,9-10,12H2
Affinity DataIC50: 100nMAssay Description:Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells using L-methionine as substrate incubated for 60 mins followed by s...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetS-adenosylmethionine synthase isoform type-2(Human)
Usona Institute

Curated by ChEMBL
LigandPNGBDBM50559549(CHEMBL4786665)
Show SMILES FC(F)COc1ccc2nn(-c3ccc4OCCc4c3)c(=O)c(-c3ccc(OC(F)F)cc3)c2n1
Show InChI InChI=1S/C24H17F4N3O4/c25-19(26)12-34-20-8-6-17-22(29-20)21(13-1-4-16(5-2-13)35-24(27)28)23(32)31(30-17)15-3-7-18-14(11-15)9-10-33-18/h1-8,11,19,24H,9-10,12H2
Affinity DataIC50: 100nMAssay Description:Inhibition of MAT2A in human HCT-116 cells assessed as reduction in SAM incubated for 72 hrs by LC-MS/MS analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetS-adenosylmethionine synthase isoform type-2(Human)
Usona Institute

Curated by ChEMBL
LigandPNGBDBM50559548(CHEMBL4741054)
Show SMILES [2H]C([2H])([2H])Oc1n(C)nc2ccc(cc12)-n1nc2ccc(OCC(F)F)nc2c(-c2ccc(OC(F)F)cc2)c1=O
Show InChI InChI=1S/C25H19F4N5O4/c1-33-24(36-2)16-11-14(5-8-17(16)31-33)34-23(35)21(13-3-6-15(7-4-13)38-25(28)29)22-18(32-34)9-10-20(30-22)37-12-19(26)27/h3-11,19,25H,12H2,1-2H3/i2D3
Affinity DataIC50: 100nMAssay Description:Inhibition of MAT2A in human HCT-116 cells assessed as reduction in SAM incubated for 72 hrs by LC-MS/MS analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetS-adenosylmethionine synthase isoform type-2(Human)
Usona Institute

Curated by ChEMBL
LigandPNGBDBM50559547(CHEMBL4754303)
Show SMILES FC(F)COc1ccc2nn(-c3ccc4ncsc4c3)c(=O)c(-c3ccc(OC(F)F)cc3)c2n1
Show InChI InChI=1S/C23H14F4N4O3S/c24-18(25)10-33-19-8-7-16-21(29-19)20(12-1-4-14(5-2-12)34-23(26)27)22(32)31(30-16)13-3-6-15-17(9-13)35-11-28-15/h1-9,11,18,23H,10H2
Affinity DataIC50: 100nMAssay Description:Inhibition of MAT2A in human HCT-116 cells assessed as reduction in SAM incubated for 72 hrs by LC-MS/MS analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetS-adenosylmethionine synthase isoform type-2(Human)
Usona Institute

Curated by ChEMBL
LigandPNGBDBM50559546(CHEMBL4760483)
Show SMILES Cn1cc2cc(ccc2n1)-n1nc2ccc(SCC(F)(F)F)nc2c(-c2ccc(OC(F)F)cc2)c1=O
Show InChI InChI=1S/C24H16F5N5O2S/c1-33-11-14-10-15(4-7-17(14)31-33)34-22(35)20(13-2-5-16(6-3-13)36-23(25)26)21-18(32-34)8-9-19(30-21)37-12-24(27,28)29/h2-11,23H,12H2,1H3
Affinity DataIC50: 100nMAssay Description:Inhibition of MAT2A in human HCT-116 cells assessed as reduction in SAM incubated for 72 hrs by LC-MS/MS analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetS-adenosylmethionine synthase isoform type-2(Human)
Usona Institute

Curated by ChEMBL
LigandPNGBDBM50559544(CHEMBL4751206)
Show SMILES COc1ccc(cn1)-c1c2nc(OCC(F)F)ccc2nn(-c2ccc3nn(C)cc3c2)c1=O
Show InChI InChI=1S/C23H18F2N6O3/c1-30-11-14-9-15(4-5-16(14)28-30)31-23(32)21(13-3-7-19(33-2)26-10-13)22-17(29-31)6-8-20(27-22)34-12-18(24)25/h3-11,18H,12H2,1-2H3
Affinity DataIC50: 100nMAssay Description:Inhibition of MAT2A in human HCT-116 cells assessed as reduction in SAM incubated for 72 hrs by LC-MS/MS analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetS-adenosylmethionine synthase isoform type-2(Human)
Usona Institute

Curated by ChEMBL
LigandPNGBDBM50559543(CHEMBL4754086)
Show SMILES Cn1cc2cc(ccc2n1)-n1nc2ccc(OCC(F)F)nc2c(-c2ccc(OC(F)F)cc2)c1=O
Show InChI InChI=1S/C24H17F4N5O3/c1-32-11-14-10-15(4-7-17(14)30-32)33-23(34)21(13-2-5-16(6-3-13)36-24(27)28)22-18(31-33)8-9-20(29-22)35-12-19(25)26/h2-11,19,24H,12H2,1H3
Affinity DataIC50: 100nMAssay Description:Inhibition of MAT2A in human HCT-116 cells assessed as reduction in SAM incubated for 72 hrs by LC-MS/MS analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetS-adenosylmethionine synthase isoform type-2(Human)
Usona Institute

Curated by ChEMBL
LigandPNGBDBM50559542(CHEMBL4746079)
Show SMILES Cn1cc2cc(ccc2n1)-n1nc2ccc(OCC(F)(F)F)nc2c(-c2ccc(Cl)cc2)c1=O
Show InChI InChI=1S/C23H15ClF3N5O2/c1-31-11-14-10-16(6-7-17(14)29-31)32-22(33)20(13-2-4-15(24)5-3-13)21-18(30-32)8-9-19(28-21)34-12-23(25,26)27/h2-11H,12H2,1H3
Affinity DataIC50: 100nMAssay Description:Inhibition of MAT2A in human HCT-116 cells assessed as reduction in SAM incubated for 72 hrs by LC-MS/MS analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetS-adenosylmethionine synthase isoform type-2(Human)
Usona Institute

Curated by ChEMBL
LigandPNGBDBM50559541(CHEMBL4746939)
Show SMILES Cn1cc2cc(ccc2n1)-n1nc2ccc(OCC(F)(F)F)nc2c(-c2ccc(OC(F)F)cc2)c1=O
Show InChI InChI=1S/C24H16F5N5O3/c1-33-11-14-10-15(4-7-17(14)31-33)34-22(35)20(13-2-5-16(6-3-13)37-23(25)26)21-18(32-34)8-9-19(30-21)36-12-24(27,28)29/h2-11,23H,12H2,1H3
Affinity DataIC50: 100nMAssay Description:Inhibition of MAT2A in human HCT-116 cells assessed as reduction in SAM incubated for 72 hrs by LC-MS/MS analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetS-adenosylmethionine synthase isoform type-2(Human)
Usona Institute

Curated by ChEMBL
LigandPNGBDBM50559541(CHEMBL4746939)
Show SMILES Cn1cc2cc(ccc2n1)-n1nc2ccc(OCC(F)(F)F)nc2c(-c2ccc(OC(F)F)cc2)c1=O
Show InChI InChI=1S/C24H16F5N5O3/c1-33-11-14-10-15(4-7-17(14)31-33)34-22(35)20(13-2-5-16(6-3-13)37-23(25)26)21-18(32-34)8-9-19(30-21)36-12-24(27,28)29/h2-11,23H,12H2,1H3
Affinity DataIC50: 100nMAssay Description:Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells using L-methionine as substrate incubated for 60 mins followed by s...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid