Compile Data Set for Download or QSAR
Found 25 Enz. Inhib. hit(s) with all data for entry = 10891
TargetCeramide glucosyltransferase(Homo sapiens (Human))
MERCK SHARP & DOHME LLC

WIPO
LigandPNGBDBM576415((R)-2-(1-Cyclopropyl-2-hydroxy-2-methylpropyl)-7-(...)
Show SMILES Cc1nnc(o1)-c1ccc(cc1)-c1cccc2CN([C@H](C3CC3)C(C)(C)O)C(=O)c12
Show InChI InChI=1S/C24H25N3O3/c1-14-25-26-22(30-14)17-11-7-15(8-12-17)19-6-4-5-18-13-27(23(28)20(18)19)21(16-9-10-16)24(2,3)29/h4-8,11-12,16,21,29H,9-10,13H2,1-3H3/t21-/m1/s1
Affinity DataEC50:  7.90nMAssay Description: Using Promega’s UDP-Glo™ Glycosyltransferase assay kit (Promega Corporation, Madison, WI, USA (Promega)), GCS activity was indirectly measured by de...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCeramide glucosyltransferase(Homo sapiens (Human))
MERCK SHARP & DOHME LLC

WIPO
LigandPNGBDBM576439(WO2022115301, Example 25)
Show SMILES CN1Cc2cc(ccc2C1=O)-c1cc(F)cc2CN([C@H](C3CC3)C(C)(C)O)C(=O)c12
Show InChI InChI=1S/C24H25FN2O3/c1-24(2,30)21(13-4-5-13)27-12-16-9-17(25)10-19(20(16)23(27)29)14-6-7-18-15(8-14)11-26(3)22(18)28/h6-10,13,21,30H,4-5,11-12H2,1-3H3/t21-/m1/s1
Affinity DataEC50:  9.20nMAssay Description: Using Promega’s UDP-Glo™ Glycosyltransferase assay kit (Promega Corporation, Madison, WI, USA (Promega)), GCS activity was indirectly measured by de...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCeramide glucosyltransferase(Homo sapiens (Human))
MERCK SHARP & DOHME LLC

WIPO
LigandPNGBDBM576417((R)-2-(1-Cyclopropyl-2-hydroxy-2-methylpropyl)-5-f...)
Show SMILES Cc1nnc(o1)-c1ccc(cc1)-c1cc(F)cc2CN([C@H](C3CC3)C(C)(C)O)C(=O)c12
Show InChI InChI=1S/C24H24FN3O3/c1-13-26-27-22(31-13)16-8-4-14(5-9-16)19-11-18(25)10-17-12-28(23(29)20(17)19)21(15-6-7-15)24(2,3)30/h4-5,8-11,15,21,30H,6-7,12H2,1-3H3/t21-/m1/s1
Affinity DataEC50:  2nMAssay Description: Using Promega’s UDP-Glo™ Glycosyltransferase assay kit (Promega Corporation, Madison, WI, USA (Promega)), GCS activity was indirectly measured by de...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCeramide glucosyltransferase(Homo sapiens (Human))
MERCK SHARP & DOHME LLC

WIPO
LigandPNGBDBM576418((R and S)- (E)-2-(1-cyclopropyl-2-hydroxy-2-methyl...)
Show SMILES CC(C)(O)C(C1CC1)N1Cc2cc(F)cc(\C=C\c3ccc(F)cc3F)c2C1=O
Show InChI InChI=1S/C23H22F3NO2/c1-23(2,29)21(14-4-5-14)27-12-16-10-18(25)9-15(20(16)22(27)28)6-3-13-7-8-17(24)11-19(13)26/h3,6-11,14,21,29H,4-5,12H2,1-2H3/b6-3+
Affinity DataEC50:  290nMAssay Description: Using Promega’s UDP-Glo™ Glycosyltransferase assay kit (Promega Corporation, Madison, WI, USA (Promega)), GCS activity was indirectly measured by de...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCeramide glucosyltransferase(Homo sapiens (Human))
MERCK SHARP & DOHME LLC

WIPO
LigandPNGBDBM576419(WO2022115301, Example 5)
Show SMILES CC(C)(O)[C@@H](C1CC1)N1Cc2cccc(c2C1=O)-c1ccc(cc1)-c1nnco1
Show InChI InChI=1S/C23H23N3O3/c1-23(2,28)20(15-8-9-15)26-12-17-4-3-5-18(19(17)22(26)27)14-6-10-16(11-7-14)21-25-24-13-29-21/h3-7,10-11,13,15,20,28H,8-9,12H2,1-2H3/t20-/m1/s1
Affinity DataEC50:  52nMAssay Description: Using Promega’s UDP-Glo™ Glycosyltransferase assay kit (Promega Corporation, Madison, WI, USA (Promega)), GCS activity was indirectly measured by de...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCeramide glucosyltransferase(Homo sapiens (Human))
MERCK SHARP & DOHME LLC

WIPO
LigandPNGBDBM576420(WO2022115301, Example 6)
Show SMILES Cn1c2ccc(cc2n(C)c1=O)-c1cccc2CN([C@H](C3CC3)C(C)(C)O)C(=O)c12
Show InChI InChI=1S/C24H27N3O3/c1-24(2,30)21(14-8-9-14)27-13-16-6-5-7-17(20(16)22(27)28)15-10-11-18-19(12-15)26(4)23(29)25(18)3/h5-7,10-12,14,21,30H,8-9,13H2,1-4H3/t21-/m1/s1
Affinity DataEC50:  4.5nMAssay Description: Using Promega’s UDP-Glo™ Glycosyltransferase assay kit (Promega Corporation, Madison, WI, USA (Promega)), GCS activity was indirectly measured by de...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCeramide glucosyltransferase(Homo sapiens (Human))
MERCK SHARP & DOHME LLC

WIPO
LigandPNGBDBM576421(WO2022115301, Example 7)
Show SMILES CC(C)(O)[C@@H](C1CC1)N1Cc2cccc(c2C1=O)-c1ccccc1OCC(F)(F)F
Show InChI InChI=1S/C23H24F3NO3/c1-22(2,29)20(14-10-11-14)27-12-15-6-5-8-17(19(15)21(27)28)16-7-3-4-9-18(16)30-13-23(24,25)26/h3-9,14,20,29H,10-13H2,1-2H3/t20-/m1/s1
Affinity DataEC50:  3.60nMAssay Description: Using Promega’s UDP-Glo™ Glycosyltransferase assay kit (Promega Corporation, Madison, WI, USA (Promega)), GCS activity was indirectly measured by de...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCeramide glucosyltransferase(Homo sapiens (Human))
MERCK SHARP & DOHME LLC

WIPO
LigandPNGBDBM576422(WO2022115301, Example 8)
Show SMILES COc1cc(cc(c1)-c1cccc2CN([C@H](C3CC3)C(C)(C)O)C(=O)c12)C#N
Show InChI InChI=1S/C23H24N2O3/c1-23(2,27)21(15-7-8-15)25-13-16-5-4-6-19(20(16)22(25)26)17-9-14(12-24)10-18(11-17)28-3/h4-6,9-11,15,21,27H,7-8,13H2,1-3H3/t21-/m1/s1
Affinity DataEC50:  7.5nMAssay Description: Using Promega’s UDP-Glo™ Glycosyltransferase assay kit (Promega Corporation, Madison, WI, USA (Promega)), GCS activity was indirectly measured by de...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCeramide glucosyltransferase(Homo sapiens (Human))
MERCK SHARP & DOHME LLC

WIPO
LigandPNGBDBM576423(WO2022115301, Example 9)
Show SMILES Cc1nnc(o1)-c1ccc(cc1F)-c1cccc2CN([C@H](C3CC3)C(C)(C)O)C(=O)c12
Show InChI InChI=1S/C24H24FN3O3/c1-13-26-27-22(31-13)18-10-9-15(11-19(18)25)17-6-4-5-16-12-28(23(29)20(16)17)21(14-7-8-14)24(2,3)30/h4-6,9-11,14,21,30H,7-8,12H2,1-3H3/t21-/m1/s1
Affinity DataEC50:  24nMAssay Description: Using Promega’s UDP-Glo™ Glycosyltransferase assay kit (Promega Corporation, Madison, WI, USA (Promega)), GCS activity was indirectly measured by de...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCeramide glucosyltransferase(Homo sapiens (Human))
MERCK SHARP & DOHME LLC

WIPO
LigandPNGBDBM576424(WO2022115301, Example 10)
Show SMILES COc1cc(Cl)cc(c1)-c1cccc2CN([C@H](C3CC3)C(C)(C)O)C(=O)c12
Show InChI InChI=1S/C22H24ClNO3/c1-22(2,26)20(13-7-8-13)24-12-14-5-4-6-18(19(14)21(24)25)15-9-16(23)11-17(10-15)27-3/h4-6,9-11,13,20,26H,7-8,12H2,1-3H3/t20-/m1/s1
Affinity DataEC50:  2.80nMAssay Description: Using Promega’s UDP-Glo™ Glycosyltransferase assay kit (Promega Corporation, Madison, WI, USA (Promega)), GCS activity was indirectly measured by de...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCeramide glucosyltransferase(Homo sapiens (Human))
MERCK SHARP & DOHME LLC

WIPO
LigandPNGBDBM576425(WO2022115301, Example 11)
Show SMILES Cc1n[nH]c2cc(F)c(cc12)-c1cccc2CN([C@H](C3CC3)C(C)(C)O)C(=O)c12
Affinity DataEC50:  4.90nMAssay Description: Using Promega’s UDP-Glo™ Glycosyltransferase assay kit (Promega Corporation, Madison, WI, USA (Promega)), GCS activity was indirectly measured by de...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCeramide glucosyltransferase(Homo sapiens (Human))
MERCK SHARP & DOHME LLC

WIPO
LigandPNGBDBM576426(WO2022115301, Example 12)
Show SMILES Cn1ncc2cc(ccc12)-c1cccc2CN([C@H](C3CC3)C(C)(C)O)C(=O)c12
Show InChI InChI=1S/C23H25N3O2/c1-23(2,28)21(14-7-8-14)26-13-16-5-4-6-18(20(16)22(26)27)15-9-10-19-17(11-15)12-24-25(19)3/h4-6,9-12,14,21,28H,7-8,13H2,1-3H3/t21-/m1/s1
Affinity DataEC50:  13nMAssay Description: Using Promega’s UDP-Glo™ Glycosyltransferase assay kit (Promega Corporation, Madison, WI, USA (Promega)), GCS activity was indirectly measured by de...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCeramide glucosyltransferase(Homo sapiens (Human))
MERCK SHARP & DOHME LLC

WIPO
LigandPNGBDBM576427(WO2022115301, Example 13)
Show SMILES CC1=NNC(O1)c1cccc(c1)-c1cccc2CN([C@H](C3CC3)C(C)(C)O)C(=O)c12
Show InChI InChI=1S/C24H27N3O3/c1-14-25-26-22(30-14)17-7-4-6-16(12-17)19-9-5-8-18-13-27(23(28)20(18)19)21(15-10-11-15)24(2,3)29/h4-9,12,15,21-22,26,29H,10-11,13H2,1-3H3/t21-,22?/m1/s1
Affinity DataEC50:  260nMAssay Description: Using Promega’s UDP-Glo™ Glycosyltransferase assay kit (Promega Corporation, Madison, WI, USA (Promega)), GCS activity was indirectly measured by de...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCeramide glucosyltransferase(Homo sapiens (Human))
MERCK SHARP & DOHME LLC

WIPO
LigandPNGBDBM576428(WO2022115301, Example 14)
Show SMILES CC(C)(O)[C@@H](C1CC1)N1Cc2cccc(c2C1=O)-c1cccc(OCC(F)(F)F)c1
Show InChI InChI=1S/C23H24F3NO3/c1-22(2,29)20(14-9-10-14)27-12-16-6-4-8-18(19(16)21(27)28)15-5-3-7-17(11-15)30-13-23(24,25)26/h3-8,11,14,20,29H,9-10,12-13H2,1-2H3/t20-/m1/s1
Affinity DataEC50:  48nMAssay Description: Using Promega’s UDP-Glo™ Glycosyltransferase assay kit (Promega Corporation, Madison, WI, USA (Promega)), GCS activity was indirectly measured by de...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCeramide glucosyltransferase(Homo sapiens (Human))
MERCK SHARP & DOHME LLC

WIPO
LigandPNGBDBM576429(WO2022115301, Example 15)
Show SMILES Cn1cc(cn1)-c1ccc(cc1)-c1cccc2CN([C@H](C3CC3)C(C)(C)O)C(=O)c12
Show InChI InChI=1S/C25H27N3O2/c1-25(2,30)23(18-11-12-18)28-15-19-5-4-6-21(22(19)24(28)29)17-9-7-16(8-10-17)20-13-26-27(3)14-20/h4-10,13-14,18,23,30H,11-12,15H2,1-3H3/t23-/m1/s1
Affinity DataEC50:  6.40nMAssay Description: Using Promega’s UDP-Glo™ Glycosyltransferase assay kit (Promega Corporation, Madison, WI, USA (Promega)), GCS activity was indirectly measured by de...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCeramide glucosyltransferase(Homo sapiens (Human))
MERCK SHARP & DOHME LLC

WIPO
LigandPNGBDBM576430(WO2022115301, Example 16)
Show SMILES CC(C)(O)[C@@H](C1CC1)N1Cc2cccc(c2C1=O)-c1cccc2OC(F)(F)Oc12
Show InChI InChI=1S/C22H21F2NO4/c1-21(2,27)19(12-9-10-12)25-11-13-5-3-6-14(17(13)20(25)26)15-7-4-8-16-18(15)29-22(23,24)28-16/h3-8,12,19,27H,9-11H2,1-2H3/t19-/m1/s1
Affinity DataEC50:  39nMAssay Description: Using Promega’s UDP-Glo™ Glycosyltransferase assay kit (Promega Corporation, Madison, WI, USA (Promega)), GCS activity was indirectly measured by de...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCeramide glucosyltransferase(Homo sapiens (Human))
MERCK SHARP & DOHME LLC

WIPO
LigandPNGBDBM576431(WO2022115301, Example 17)
Show SMILES CC(C)(O)[C@@H](C1CC1)N1Cc2cccc(c2C1=O)-c1ccc(cc1)-n1nccn1
Show InChI InChI=1S/C23H24N4O2/c1-23(2,29)21(16-6-7-16)26-14-17-4-3-5-19(20(17)22(26)28)15-8-10-18(11-9-15)27-24-12-13-25-27/h3-5,8-13,16,21,29H,6-7,14H2,1-2H3/t21-/m1/s1
Affinity DataEC50:  580nMAssay Description: Using Promega’s UDP-Glo™ Glycosyltransferase assay kit (Promega Corporation, Madison, WI, USA (Promega)), GCS activity was indirectly measured by de...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCeramide glucosyltransferase(Homo sapiens (Human))
MERCK SHARP & DOHME LLC

WIPO
LigandPNGBDBM576432(WO2022115301, Example 18)
Show SMILES Cc1ccc(nn1)-c1ccc(cc1)-c1cccc2CN(C(C3CC3)C(C)(C)O)C(=O)c12
Show InChI InChI=1S/C26H27N3O2/c1-16-7-14-22(28-27-16)18-10-8-17(9-11-18)21-6-4-5-20-15-29(25(30)23(20)21)24(19-12-13-19)26(2,3)31/h4-11,14,19,24,31H,12-13,15H2,1-3H3
Affinity DataEC50:  45nMAssay Description: Using Promega’s UDP-Glo™ Glycosyltransferase assay kit (Promega Corporation, Madison, WI, USA (Promega)), GCS activity was indirectly measured by de...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCeramide glucosyltransferase(Homo sapiens (Human))
MERCK SHARP & DOHME LLC

WIPO
LigandPNGBDBM576433(WO2022115301, Example 19)
Show SMILES COc1ccc(cc1OC)-c1cccc2CN(C(C3CC3)C(C)(C)O)C(=O)c12
Show InChI InChI=1S/C23H27NO4/c1-23(2,26)21(14-8-9-14)24-13-16-6-5-7-17(20(16)22(24)25)15-10-11-18(27-3)19(12-15)28-4/h5-7,10-12,14,21,26H,8-9,13H2,1-4H3
Affinity DataEC50:  28nMAssay Description: Using Promega’s UDP-Glo™ Glycosyltransferase assay kit (Promega Corporation, Madison, WI, USA (Promega)), GCS activity was indirectly measured by de...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCeramide glucosyltransferase(Homo sapiens (Human))
MERCK SHARP & DOHME LLC

WIPO
LigandPNGBDBM576434(WO2022115301, Example 20)
Show SMILES Cc1cc(cc(C)n1)-c1cccc2CN(C(C3CC3)C(C)(C)O)C(=O)c12
Show InChI InChI=1S/C22H26N2O2/c1-13-10-17(11-14(2)23-13)18-7-5-6-16-12-24(21(25)19(16)18)20(15-8-9-15)22(3,4)26/h5-7,10-11,15,20,26H,8-9,12H2,1-4H3
Affinity DataEC50:  67nMAssay Description: Using Promega’s UDP-Glo™ Glycosyltransferase assay kit (Promega Corporation, Madison, WI, USA (Promega)), GCS activity was indirectly measured by de...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCeramide glucosyltransferase(Homo sapiens (Human))
MERCK SHARP & DOHME LLC

WIPO
LigandPNGBDBM576435(WO2022115301, Example 21)
Show SMILES CC(C)(O)C(C1CC1)N1Cc2ccc(F)c(c2C1=O)-c1ccccc1OCC(F)(F)F
Show InChI InChI=1S/C23H23F4NO3/c1-22(2,30)20(13-7-8-13)28-11-14-9-10-16(24)19(18(14)21(28)29)15-5-3-4-6-17(15)31-12-23(25,26)27/h3-6,9-10,13,20,30H,7-8,11-12H2,1-2H3
Affinity DataEC50:  0.910nMAssay Description: Using Promega’s UDP-Glo™ Glycosyltransferase assay kit (Promega Corporation, Madison, WI, USA (Promega)), GCS activity was indirectly measured by de...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCeramide glucosyltransferase(Homo sapiens (Human))
MERCK SHARP & DOHME LLC

WIPO
LigandPNGBDBM576436(WO2022115301, Example 22)
Show SMILES Cc1nnc(o1)-c1ccc(cc1F)-c1c2C(=O)N(Cc2ccc1F)C(C1CC1)C(C)(C)O
Show InChI InChI=1S/C24H23F2N3O3/c1-12-27-28-22(32-12)16-8-6-14(10-18(16)26)19-17(25)9-7-15-11-29(23(30)20(15)19)21(13-4-5-13)24(2,3)31/h6-10,13,21,31H,4-5,11H2,1-3H3
Affinity DataEC50:  6.90nMAssay Description: Using Promega’s UDP-Glo™ Glycosyltransferase assay kit (Promega Corporation, Madison, WI, USA (Promega)), GCS activity was indirectly measured by de...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCeramide glucosyltransferase(Homo sapiens (Human))
MERCK SHARP & DOHME LLC

WIPO
LigandPNGBDBM576437(WO2022115301, Example 23)
Show SMILES CC(C)(O)C(C1CC1)N1Cc2cc(F)cc(c2C1=O)-c1ccccc1OCC(F)(F)F
Show InChI InChI=1S/C23H23F4NO3/c1-22(2,30)20(13-7-8-13)28-11-14-9-15(24)10-17(19(14)21(28)29)16-5-3-4-6-18(16)31-12-23(25,26)27/h3-6,9-10,13,20,30H,7-8,11-12H2,1-2H3
Affinity DataEC50:  0.410nMAssay Description: Using Promega’s UDP-Glo™ Glycosyltransferase assay kit (Promega Corporation, Madison, WI, USA (Promega)), GCS activity was indirectly measured by de...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCeramide glucosyltransferase(Homo sapiens (Human))
MERCK SHARP & DOHME LLC

WIPO
LigandPNGBDBM576438(WO2022115301, Example 24)
Show SMILES Cn1cc(cn1)-c1ccc(cc1)-c1cc(F)cc2CN([C@H](C3CC3)C(C)(C)O)C(=O)c12
Show InChI InChI=1S/C25H26FN3O2/c1-25(2,31)23(17-8-9-17)29-14-18-10-20(26)11-21(22(18)24(29)30)16-6-4-15(5-7-16)19-12-27-28(3)13-19/h4-7,10-13,17,23,31H,8-9,14H2,1-3H3/t23-/m1/s1
Affinity DataEC50:  0.930nMAssay Description: Using Promega’s UDP-Glo™ Glycosyltransferase assay kit (Promega Corporation, Madison, WI, USA (Promega)), GCS activity was indirectly measured by de...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCeramide glucosyltransferase(Homo sapiens (Human))
MERCK SHARP & DOHME LLC

WIPO
LigandPNGBDBM576416((R or S)-2-(1-Cyclopropyl-2-hydroxy-2-methylpropyl...)
Show SMILES Cc1nnc(o1)-c1ccc(cc1)-c1c2C(=O)N(Cc2ccc1F)C(C1CC1)C(C)(C)O
Show InChI InChI=1S/C24H24FN3O3/c1-13-26-27-22(31-13)16-8-4-14(5-9-16)19-18(25)11-10-17-12-28(23(29)20(17)19)21(15-6-7-15)24(2,3)30/h4-5,8-11,15,21,30H,6-7,12H2,1-3H3
Affinity DataEC50:  2.60nMAssay Description: Using Promega’s UDP-Glo™ Glycosyltransferase assay kit (Promega Corporation, Madison, WI, USA (Promega)), GCS activity was indirectly measured by de...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid