Compile Data Set for Download or QSAR
Found 20 Enz. Inhib. hit(s) with all data for entry = 50029709
TargetSqualene synthase(Rattus norvegicus)
TBA

Curated by ChEMBL
LigandPNGBDBM50031839(((E)-6,10-Dimethyl-1-phosphono-undeca-5,9-dienyl)-...)
Show SMILES CC(C)=CCC\C(C)=C\CCCC(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C13H26O6P2/c1-11(2)7-6-9-12(3)8-4-5-10-13(20(14,15)16)21(17,18)19/h7-8,13H,4-6,9-10H2,1-3H3,(H2,14,15,16)(H2,17,18,19)/b12-8+
Affinity DataIC50: 17nMAssay Description:Inhibition of squalene synthase from rat liver microsomesMore data for this Ligand-Target Pair
LigandPNGBDBM50059875((S)-3-Phenyl-2-((4E,8E)-5,9,13-trimethyl-2-phospho...)
Show SMILES CC(CC\C=C(/C)CCC=C(C)C)CC=C(C(=O)N[C@@H](Cc1ccccc1)C(O)=O)P(O)(O)=O
Show InChI InChI=1S/C26H38NO6P/c1-19(2)10-8-11-20(3)12-9-13-21(4)16-17-24(34(31,32)33)25(28)27-23(26(29)30)18-22-14-6-5-7-15-22/h5-7,10,12,14-15,17,21,23H,8-9,11,13,16,18H2,1-4H3,(H,27,28)(H,29,30)(H2,31,32,33)/b20-12+,24-17?/t21?,23-/m0/s1
Affinity DataIC50: 80nMAssay Description:Inhibition of farnesyl protein transferase from bovine brainMore data for this Ligand-Target Pair
TargetSqualene synthase(Rattus norvegicus)
TBA

Curated by ChEMBL
LigandPNGBDBM50287113((S)-3-Phenyl-2-((4E,8E)-5,9,13-trimethyl-2-phospho...)
Show SMILES CC(C)=CCC\C(C)=C\CCC(C)=CCC(CP(O)(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C27H40NO6P/c1-20(2)10-8-11-21(3)12-9-13-22(4)16-17-24(19-35(32,33)34)26(29)28-25(27(30)31)18-23-14-6-5-7-15-23/h5-7,10,12,14-16,24-25H,8-9,11,13,17-19H2,1-4H3,(H,28,29)(H,30,31)(H2,32,33,34)/b21-12+,22-16?/t24?,25-/m0/s1
Affinity DataIC50: 90nMAssay Description:Inhibition of squalene synthase from rat liver microsomesMore data for this Ligand-Target Pair
LigandPNGBDBM50287113((S)-3-Phenyl-2-((4E,8E)-5,9,13-trimethyl-2-phospho...)
Show SMILES CC(C)=CCC\C(C)=C\CCC(C)=CCC(CP(O)(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C27H40NO6P/c1-20(2)10-8-11-21(3)12-9-13-22(4)16-17-24(19-35(32,33)34)26(29)28-25(27(30)31)18-23-14-6-5-7-15-23/h5-7,10,12,14-16,24-25H,8-9,11,13,17-19H2,1-4H3,(H,28,29)(H,30,31)(H2,32,33,34)/b21-12+,22-16?/t24?,25-/m0/s1
Affinity DataIC50: 170nMAssay Description:Inhibition of farnesyl protein transferase from bovine brainMore data for this Ligand-Target Pair
TargetSqualene synthase(Rattus norvegicus)
TBA

Curated by ChEMBL
LigandPNGBDBM50287115((S)-3-Phenyl-2-((5E,9E)-6,10,14-trimethyl-3-phosph...)
Show SMILES CC(CC\C=C(/C)CCC=C(C)C)CC=C(CC(=O)N[C@@H](Cc1ccccc1)C(O)=O)P(O)(O)=O
Show InChI InChI=1S/C27H40NO6P/c1-20(2)10-8-11-21(3)12-9-13-22(4)16-17-24(35(32,33)34)19-26(29)28-25(27(30)31)18-23-14-6-5-7-15-23/h5-7,10,12,14-15,17,22,25H,8-9,11,13,16,18-19H2,1-4H3,(H,28,29)(H,30,31)(H2,32,33,34)/b21-12+,24-17?/t22?,25-/m0/s1
Affinity DataIC50: 220nMAssay Description:Inhibition of squalene synthase from rat liver microsomesMore data for this Ligand-Target Pair
LigandPNGBDBM50059860(((2E,6E)-1-Hydroxy-3,7,11-trimethyl-dodeca-2,6,10-...)
Show SMILES CC(CC\C=C(/C)CCC=C(C)C)CC(=O)P(O)(O)=O
Show InChI InChI=1S/C15H27O4P/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)20(17,18)19/h7,9,14H,5-6,8,10-11H2,1-4H3,(H2,17,18,19)/b13-9+
Affinity DataIC50: 410nMAssay Description:Inhibition of farnesyl protein transferase from bovine brainMore data for this Ligand-Target Pair
LigandPNGBDBM50287115((S)-3-Phenyl-2-((5E,9E)-6,10,14-trimethyl-3-phosph...)
Show SMILES CC(CC\C=C(/C)CCC=C(C)C)CC=C(CC(=O)N[C@@H](Cc1ccccc1)C(O)=O)P(O)(O)=O
Show InChI InChI=1S/C27H40NO6P/c1-20(2)10-8-11-21(3)12-9-13-22(4)16-17-24(35(32,33)34)19-26(29)28-25(27(30)31)18-23-14-6-5-7-15-23/h5-7,10,12,14-15,17,22,25H,8-9,11,13,16,18-19H2,1-4H3,(H,28,29)(H,30,31)(H2,32,33,34)/b21-12+,24-17?/t22?,25-/m0/s1
Affinity DataIC50: 470nMAssay Description:Inhibition of farnesyl protein transferase from bovine brainMore data for this Ligand-Target Pair
TargetSqualene synthase(Rattus norvegicus)
TBA

Curated by ChEMBL
LigandPNGBDBM50287116(((3E,7E)-4,8,12-Trimethyl-1-phenethylcarbamoyl-tri...)
Show SMILES CC(CC\C=C(/C)CCC=C(C)C)CC=C(C(=O)NCCc1ccccc1)P(O)(O)=O
Show InChI InChI=1S/C25H38NO4P/c1-20(2)10-8-11-21(3)12-9-13-22(4)16-17-24(31(28,29)30)25(27)26-19-18-23-14-6-5-7-15-23/h5-7,10,12,14-15,17,22H,8-9,11,13,16,18-19H2,1-4H3,(H,26,27)(H2,28,29,30)/b21-12+,24-17?
Affinity DataIC50: 480nMAssay Description:Inhibition of squalene synthase from rat liver microsomesMore data for this Ligand-Target Pair
TargetSqualene synthase(Rattus norvegicus)
TBA

Curated by ChEMBL
LigandPNGBDBM50287118((R)-3-Phenyl-2-((4E,8E)-5,9,13-trimethyl-2-phospho...)
Show SMILES CC(CC\C=C(/C)CCC=C(C)C)CC=C(C(=O)N[C@H](Cc1ccccc1)C(O)=O)P(O)(O)=O
Show InChI InChI=1S/C26H38NO6P/c1-19(2)10-8-11-20(3)12-9-13-21(4)16-17-24(34(31,32)33)25(28)27-23(26(29)30)18-22-14-6-5-7-15-22/h5-7,10,12,14-15,17,21,23H,8-9,11,13,16,18H2,1-4H3,(H,27,28)(H,29,30)(H2,31,32,33)/b20-12+,24-17?/t21?,23-/m1/s1
Affinity DataIC50: 500nMAssay Description:Inhibition of squalene synthase from rat liver microsomesMore data for this Ligand-Target Pair
LigandPNGBDBM50287118((R)-3-Phenyl-2-((4E,8E)-5,9,13-trimethyl-2-phospho...)
Show SMILES CC(CC\C=C(/C)CCC=C(C)C)CC=C(C(=O)N[C@H](Cc1ccccc1)C(O)=O)P(O)(O)=O
Show InChI InChI=1S/C26H38NO6P/c1-19(2)10-8-11-20(3)12-9-13-21(4)16-17-24(34(31,32)33)25(28)27-23(26(29)30)18-22-14-6-5-7-15-22/h5-7,10,12,14-15,17,21,23H,8-9,11,13,16,18H2,1-4H3,(H,27,28)(H,29,30)(H2,31,32,33)/b20-12+,24-17?/t21?,23-/m1/s1
Affinity DataIC50: 980nMAssay Description:Inhibition of farnesyl protein transferase from bovine brainMore data for this Ligand-Target Pair
TargetSqualene synthase(Rattus norvegicus)
TBA

Curated by ChEMBL
LigandPNGBDBM50059875((S)-3-Phenyl-2-((4E,8E)-5,9,13-trimethyl-2-phospho...)
Show SMILES CC(CC\C=C(/C)CCC=C(C)C)CC=C(C(=O)N[C@@H](Cc1ccccc1)C(O)=O)P(O)(O)=O
Show InChI InChI=1S/C26H38NO6P/c1-19(2)10-8-11-20(3)12-9-13-21(4)16-17-24(34(31,32)33)25(28)27-23(26(29)30)18-22-14-6-5-7-15-22/h5-7,10,12,14-15,17,21,23H,8-9,11,13,16,18H2,1-4H3,(H,27,28)(H,29,30)(H2,31,32,33)/b20-12+,24-17?/t21?,23-/m0/s1
Affinity DataIC50: 1.30E+3nMAssay Description:Inhibition of squalene synthase from rat liver microsomesMore data for this Ligand-Target Pair
TargetSqualene synthase(Rattus norvegicus)
TBA

Curated by ChEMBL
LigandPNGBDBM50287117((S)-3-Phenyl-2-((4E,8E)-5,9,13-trimethyl-2-phospho...)
Show SMILES COC(=O)[C@H](Cc1ccccc1)NC(=O)C(=CCC(C)CC\C=C(/C)CCC=C(C)C)P(O)(O)=O
Show InChI InChI=1S/C27H40NO6P/c1-20(2)11-9-12-21(3)13-10-14-22(4)17-18-25(35(31,32)33)26(29)28-24(27(30)34-5)19-23-15-7-6-8-16-23/h6-8,11,13,15-16,18,22,24H,9-10,12,14,17,19H2,1-5H3,(H,28,29)(H2,31,32,33)/b21-13+,25-18?/t22?,24-/m0/s1
Affinity DataIC50: 1.40E+3nMAssay Description:Inhibition of squalene synthase from rat liver microsomesMore data for this Ligand-Target Pair
TargetSqualene synthase(Rattus norvegicus)
TBA

Curated by ChEMBL
LigandPNGBDBM50059860(((2E,6E)-1-Hydroxy-3,7,11-trimethyl-dodeca-2,6,10-...)
Show SMILES CC(CC\C=C(/C)CCC=C(C)C)CC(=O)P(O)(O)=O
Show InChI InChI=1S/C15H27O4P/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)20(17,18)19/h7,9,14H,5-6,8,10-11H2,1-4H3,(H2,17,18,19)/b13-9+
Affinity DataIC50: 2.30E+3nMAssay Description:Inhibition of squalene synthase from rat liver microsomesMore data for this Ligand-Target Pair
TargetSqualene synthase(Rattus norvegicus)
TBA

Curated by ChEMBL
LigandPNGBDBM50287114((4E,8E)-2-(1-Carboxy-2-phenyl-ethylcarbamoyl)-5,9,...)
Show SMILES CC(C)=CCC\C(C)=C\CC\C(C)=C\CC(C(O)=O)C(=O)NC(Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C27H37NO5/c1-19(2)10-8-11-20(3)12-9-13-21(4)16-17-23(26(30)31)25(29)28-24(27(32)33)18-22-14-6-5-7-15-22/h5-7,10,12,14-16,23-24H,8-9,11,13,17-18H2,1-4H3,(H,28,29)(H,30,31)(H,32,33)/b20-12+,21-16+
Affinity DataIC50: 2.40E+3nMAssay Description:Inhibition of squalene synthase from rat liver microsomesMore data for this Ligand-Target Pair
TargetSqualene synthase(Rattus norvegicus)
TBA

Curated by ChEMBL
LigandPNGBDBM50287112((S)-3-Phenyl-2-[(4E,8E)-5,9,13-trimethyl-2-(2-phos...)
Show SMILES CC(C)=CCC\C(C)=C\CCC(C)=CCC(CCP(O)(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C28H42NO6P/c1-21(2)10-8-11-22(3)12-9-13-23(4)16-17-25(18-19-36(33,34)35)27(30)29-26(28(31)32)20-24-14-6-5-7-15-24/h5-7,10,12,14-16,25-26H,8-9,11,13,17-20H2,1-4H3,(H,29,30)(H,31,32)(H2,33,34,35)/b22-12+,23-16?/t25?,26-/m0/s1
Affinity DataIC50: 4.20E+3nMAssay Description:Inhibition of squalene synthase from rat liver microsomesMore data for this Ligand-Target Pair
LigandPNGBDBM50287112((S)-3-Phenyl-2-[(4E,8E)-5,9,13-trimethyl-2-(2-phos...)
Show SMILES CC(C)=CCC\C(C)=C\CCC(C)=CCC(CCP(O)(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C28H42NO6P/c1-21(2)10-8-11-22(3)12-9-13-23(4)16-17-25(18-19-36(33,34)35)27(30)29-26(28(31)32)20-24-14-6-5-7-15-24/h5-7,10,12,14-16,25-26H,8-9,11,13,17-20H2,1-4H3,(H,29,30)(H,31,32)(H2,33,34,35)/b22-12+,23-16?/t25?,26-/m0/s1
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of farnesyl protein transferase from bovine brainMore data for this Ligand-Target Pair
LigandPNGBDBM50287116(((3E,7E)-4,8,12-Trimethyl-1-phenethylcarbamoyl-tri...)
Show SMILES CC(CC\C=C(/C)CCC=C(C)C)CC=C(C(=O)NCCc1ccccc1)P(O)(O)=O
Show InChI InChI=1S/C25H38NO4P/c1-20(2)10-8-11-21(3)12-9-13-22(4)16-17-24(31(28,29)30)25(27)26-19-18-23-14-6-5-7-15-23/h5-7,10,12,14-15,17,22H,8-9,11,13,16,18-19H2,1-4H3,(H,26,27)(H2,28,29,30)/b21-12+,24-17?
Affinity DataIC50: 1.30E+4nMAssay Description:Inhibition of farnesyl protein transferase from bovine brainMore data for this Ligand-Target Pair
LigandPNGBDBM50287114((4E,8E)-2-(1-Carboxy-2-phenyl-ethylcarbamoyl)-5,9,...)
Show SMILES CC(C)=CCC\C(C)=C\CC\C(C)=C\CC(C(O)=O)C(=O)NC(Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C27H37NO5/c1-19(2)10-8-11-20(3)12-9-13-21(4)16-17-23(26(30)31)25(29)28-24(27(32)33)18-22-14-6-5-7-15-22/h5-7,10,12,14-16,23-24H,8-9,11,13,17-18H2,1-4H3,(H,28,29)(H,30,31)(H,32,33)/b20-12+,21-16+
Affinity DataIC50: 3.70E+4nMAssay Description:Inhibition of farnesyl protein transferase from bovine brainMore data for this Ligand-Target Pair
LigandPNGBDBM50031839(((E)-6,10-Dimethyl-1-phosphono-undeca-5,9-dienyl)-...)
Show SMILES CC(C)=CCC\C(C)=C\CCCC(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C13H26O6P2/c1-11(2)7-6-9-12(3)8-4-5-10-13(20(14,15)16)21(17,18)19/h7-8,13H,4-6,9-10H2,1-3H3,(H2,14,15,16)(H2,17,18,19)/b12-8+
Affinity DataIC50: 8.00E+4nMAssay Description:Inhibition of farnesyl protein transferase from bovine brainMore data for this Ligand-Target Pair
LigandPNGBDBM50287117((S)-3-Phenyl-2-((4E,8E)-5,9,13-trimethyl-2-phospho...)
Show SMILES COC(=O)[C@H](Cc1ccccc1)NC(=O)C(=CCC(C)CC\C=C(/C)CCC=C(C)C)P(O)(O)=O
Show InChI InChI=1S/C27H40NO6P/c1-20(2)11-9-12-21(3)13-10-14-22(4)17-18-25(35(31,32)33)26(29)28-24(27(30)34-5)19-23-15-7-6-8-16-23/h6-8,11,13,15-16,18,22,24H,9-10,12,14,17,19H2,1-5H3,(H,28,29)(H2,31,32,33)/b21-13+,25-18?/t22?,24-/m0/s1
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibition of Farnesyltransferase from bovine brainMore data for this Ligand-Target Pair