Compile Data Set for Download or QSAR
Found 21 Enz. Inhib. hit(s) with all data for entry = 50046752
TargetUrease(Canavalia ensiformis (Jack bean) (Horse bean))
Universiti Teknologi MARA (UiTM)

Curated by ChEMBL
LigandPNGBDBM50129797(CHEMBL3629072)
Show SMILES Fc1ccc(NC(=S)Nc2ccccc2SSc2ccccc2NC(=S)Nc2ccc(F)cc2)cc1
Show InChI InChI=1S/C26H20F2N4S4/c27-17-9-13-19(14-10-17)29-25(33)31-21-5-1-3-7-23(21)35-36-24-8-4-2-6-22(24)32-26(34)30-20-15-11-18(28)12-16-20/h1-16H,(H2,29,31,33)(H2,30,32,34)
Affinity DataIC50: 400nMAssay Description:Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol methodMore data for this Ligand-Target Pair
TargetUrease(Canavalia ensiformis (Jack bean) (Horse bean))
Universiti Teknologi MARA (UiTM)

Curated by ChEMBL
LigandPNGBDBM50129738(CHEMBL3629545)
Show SMILES Fc1ccccc1NC(=S)Nc1ccccc1SSc1ccccc1NC(=S)Nc1ccccc1F
Show InChI InChI=1S/C26H20F2N4S4/c27-17-9-1-3-11-19(17)29-25(33)31-21-13-5-7-15-23(21)35-36-24-16-8-6-14-22(24)32-26(34)30-20-12-4-2-10-18(20)28/h1-16H,(H2,29,31,33)(H2,30,32,34)
Affinity DataIC50: 700nMAssay Description:Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol methodMore data for this Ligand-Target Pair
TargetUrease(Canavalia ensiformis (Jack bean) (Horse bean))
Universiti Teknologi MARA (UiTM)

Curated by ChEMBL
LigandPNGBDBM50129802(CHEMBL3629548)
Show SMILES Cc1ccccc1NC(=S)Nc1ccccc1SSc1ccccc1NC(=S)Nc1ccccc1C
Show InChI InChI=1S/C28H26N4S4/c1-19-11-3-5-13-21(19)29-27(33)31-23-15-7-9-17-25(23)35-36-26-18-10-8-16-24(26)32-28(34)30-22-14-6-4-12-20(22)2/h3-18H,1-2H3,(H2,29,31,33)(H2,30,32,34)
Affinity DataIC50: 1.10E+3nMAssay Description:Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol methodMore data for this Ligand-Target Pair
TargetUrease(Canavalia ensiformis (Jack bean) (Horse bean))
Universiti Teknologi MARA (UiTM)

Curated by ChEMBL
LigandPNGBDBM50129798(CHEMBL3629071)
Show SMILES Cc1ccc(NC(=S)Nc2ccccc2SSc2ccccc2NC(=S)Nc2ccc(C)cc2)cc1
Show InChI InChI=1S/C28H26N4S4/c1-19-11-15-21(16-12-19)29-27(33)31-23-7-3-5-9-25(23)35-36-26-10-6-4-8-24(26)32-28(34)30-22-17-13-20(2)14-18-22/h3-18H,1-2H3,(H2,29,31,33)(H2,30,32,34)
Affinity DataIC50: 1.40E+3nMAssay Description:Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol methodMore data for this Ligand-Target Pair
TargetUrease(Canavalia ensiformis (Jack bean) (Horse bean))
Universiti Teknologi MARA (UiTM)

Curated by ChEMBL
LigandPNGBDBM50129744(CHEMBL3629078)
Show SMILES Fc1cccc(NC(=S)Nc2ccccc2SSc2ccccc2NC(=S)Nc2cccc(F)c2)c1
Show InChI InChI=1S/C26H20F2N4S4/c27-17-7-5-9-19(15-17)29-25(33)31-21-11-1-3-13-23(21)35-36-24-14-4-2-12-22(24)32-26(34)30-20-10-6-8-18(28)16-20/h1-16H,(H2,29,31,33)(H2,30,32,34)
Affinity DataIC50: 1.50E+3nMAssay Description:Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol methodMore data for this Ligand-Target Pair
TargetUrease(Canavalia ensiformis (Jack bean) (Horse bean))
Universiti Teknologi MARA (UiTM)

Curated by ChEMBL
LigandPNGBDBM50129746(CHEMBL3629076)
Show SMILES FC(F)(F)c1ccc(NC(=S)Nc2ccccc2SSc2ccccc2NC(=S)Nc2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C28H20F6N4S4/c29-27(30,31)17-9-13-19(14-10-17)35-25(39)37-21-5-1-3-7-23(21)41-42-24-8-4-2-6-22(24)38-26(40)36-20-15-11-18(12-16-20)28(32,33)34/h1-16H,(H2,35,37,39)(H2,36,38,40)
Affinity DataIC50: 1.50E+3nMAssay Description:Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol methodMore data for this Ligand-Target Pair
TargetUrease(Canavalia ensiformis (Jack bean) (Horse bean))
Universiti Teknologi MARA (UiTM)

Curated by ChEMBL
LigandPNGBDBM50129801(CHEMBL3629549)
Show SMILES Clc1ccc(NC(=S)Nc2ccccc2SSc2ccccc2NC(=S)Nc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C26H20Cl2N4S4/c27-17-9-13-19(14-10-17)29-25(33)31-21-5-1-3-7-23(21)35-36-24-8-4-2-6-22(24)32-26(34)30-20-15-11-18(28)12-16-20/h1-16H,(H2,29,31,33)(H2,30,32,34)
Affinity DataIC50: 1.60E+3nMAssay Description:Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol methodMore data for this Ligand-Target Pair
TargetUrease(Canavalia ensiformis (Jack bean) (Horse bean))
Universiti Teknologi MARA (UiTM)

Curated by ChEMBL
LigandPNGBDBM50129804(CHEMBL3629546)
Show SMILES COc1ccccc1NC(=S)Nc1ccccc1SSc1ccccc1NC(=S)Nc1ccccc1OC
Show InChI InChI=1S/C28H26N4O2S4/c1-33-23-15-7-3-11-19(23)29-27(35)31-21-13-5-9-17-25(21)37-38-26-18-10-6-14-22(26)32-28(36)30-20-12-4-8-16-24(20)34-2/h3-18H,1-2H3,(H2,29,31,35)(H2,30,32,36)
Affinity DataIC50: 1.70E+3nMAssay Description:Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol methodMore data for this Ligand-Target Pair
TargetUrease(Canavalia ensiformis (Jack bean) (Horse bean))
Universiti Teknologi MARA (UiTM)

Curated by ChEMBL
LigandPNGBDBM50129740(CHEMBL3629543)
Show SMILES Clc1ccc(NC(=S)Nc2ccccc2SSc2ccccc2NC(=S)Nc2ccc(Cl)c(Cl)c2)cc1Cl
Show InChI InChI=1S/C26H18Cl4N4S4/c27-17-11-9-15(13-19(17)29)31-25(35)33-21-5-1-3-7-23(21)37-38-24-8-4-2-6-22(24)34-26(36)32-16-10-12-18(28)20(30)14-16/h1-14H,(H2,31,33,35)(H2,32,34,36)
Affinity DataIC50: 3.20E+3nMAssay Description:Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol methodMore data for this Ligand-Target Pair
TargetUrease(Canavalia ensiformis (Jack bean) (Horse bean))
Universiti Teknologi MARA (UiTM)

Curated by ChEMBL
LigandPNGBDBM50129739(CHEMBL3629544)
Show SMILES Clc1ccccc1NC(=S)Nc1ccccc1SSc1ccccc1NC(=S)Nc1ccccc1Cl
Show InChI InChI=1S/C26H20Cl2N4S4/c27-17-9-1-3-11-19(17)29-25(33)31-21-13-5-7-15-23(21)35-36-24-16-8-6-14-22(24)32-26(34)30-20-12-4-2-10-18(20)28/h1-16H,(H2,29,31,33)(H2,30,32,34)
Affinity DataIC50: 3.40E+3nMAssay Description:Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol methodMore data for this Ligand-Target Pair
TargetUrease(Canavalia ensiformis (Jack bean) (Horse bean))
Universiti Teknologi MARA (UiTM)

Curated by ChEMBL
LigandPNGBDBM50129745(CHEMBL3629077)
Show SMILES Cc1cccc(NC(=S)Nc2ccccc2SSc2ccccc2NC(=S)Nc2cccc(C)c2)c1
Show InChI InChI=1S/C28H26N4S4/c1-19-9-7-11-21(17-19)29-27(33)31-23-13-3-5-15-25(23)35-36-26-16-6-4-14-24(26)32-28(34)30-22-12-8-10-20(2)18-22/h3-18H,1-2H3,(H2,29,31,33)(H2,30,32,34)
Affinity DataIC50: 3.70E+3nMAssay Description:Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol methodMore data for this Ligand-Target Pair
TargetUrease(Canavalia ensiformis (Jack bean) (Horse bean))
Universiti Teknologi MARA (UiTM)

Curated by ChEMBL
LigandPNGBDBM50129795(CHEMBL3629074)
Show SMILES COc1ccc(NC(=S)Nc2ccccc2SSc2ccccc2NC(=S)Nc2ccc(OC)cc2)cc1
Show InChI InChI=1S/C28H26N4O2S4/c1-33-21-15-11-19(12-16-21)29-27(35)31-23-7-3-5-9-25(23)37-38-26-10-6-4-8-24(26)32-28(36)30-20-13-17-22(34-2)18-14-20/h3-18H,1-2H3,(H2,29,31,35)(H2,30,32,36)
Affinity DataIC50: 4.20E+3nMAssay Description:Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol methodMore data for this Ligand-Target Pair
TargetUrease(Canavalia ensiformis (Jack bean) (Horse bean))
Universiti Teknologi MARA (UiTM)

Curated by ChEMBL
LigandPNGBDBM50129796(CHEMBL3629073)
Show SMILES Brc1ccc(NC(=S)Nc2ccccc2SSc2ccccc2NC(=S)Nc2ccc(Br)cc2)cc1
Show InChI InChI=1S/C26H20Br2N4S4/c27-17-9-13-19(14-10-17)29-25(33)31-21-5-1-3-7-23(21)35-36-24-8-4-2-6-22(24)32-26(34)30-20-15-11-18(28)12-16-20/h1-16H,(H2,29,31,33)(H2,30,32,34)
Affinity DataIC50: 4.30E+3nMAssay Description:Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol methodMore data for this Ligand-Target Pair
TargetUrease(Canavalia ensiformis (Jack bean) (Horse bean))
Universiti Teknologi MARA (UiTM)

Curated by ChEMBL
LigandPNGBDBM50129747(CHEMBL3629075)
Show SMILES [O-][N+](=O)c1ccc(NC(=S)Nc2ccccc2SSc2ccccc2NC(=S)Nc2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C26H20N6O4S4/c33-31(34)19-13-9-17(10-14-19)27-25(37)29-21-5-1-3-7-23(21)39-40-24-8-4-2-6-22(24)30-26(38)28-18-11-15-20(16-12-18)32(35)36/h1-16H,(H2,27,29,37)(H2,28,30,38)
Affinity DataIC50: 6.40E+3nMAssay Description:Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol methodMore data for this Ligand-Target Pair
TargetUrease(Canavalia ensiformis (Jack bean) (Horse bean))
Universiti Teknologi MARA (UiTM)

Curated by ChEMBL
LigandPNGBDBM50129743(CHEMBL3629079)
Show SMILES Brc1cccc(NC(=S)Nc2ccccc2SSc2ccccc2NC(=S)Nc2cccc(Br)c2)c1
Show InChI InChI=1S/C26H20Br2N4S4/c27-17-7-5-9-19(15-17)29-25(33)31-21-11-1-3-13-23(21)35-36-24-14-4-2-12-22(24)32-26(34)30-20-10-6-8-18(28)16-20/h1-16H,(H2,29,31,33)(H2,30,32,34)
Affinity DataIC50: 1.03E+4nMAssay Description:Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol methodMore data for this Ligand-Target Pair
TargetUrease(Canavalia ensiformis (Jack bean) (Horse bean))
Universiti Teknologi MARA (UiTM)

Curated by ChEMBL
LigandPNGBDBM50129741(CHEMBL3629081)
Show SMILES [O-][N+](=O)c1cccc(NC(=S)Nc2ccccc2SSc2ccccc2NC(=S)Nc2cccc(c2)[N+]([O-])=O)c1
Show InChI InChI=1S/C26H20N6O4S4/c33-31(34)19-9-5-7-17(15-19)27-25(37)29-21-11-1-3-13-23(21)39-40-24-14-4-2-12-22(24)30-26(38)28-18-8-6-10-20(16-18)32(35)36/h1-16H,(H2,27,29,37)(H2,28,30,38)
Affinity DataIC50: 1.23E+4nMAssay Description:Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol methodMore data for this Ligand-Target Pair
TargetUrease(Canavalia ensiformis (Jack bean) (Horse bean))
Universiti Teknologi MARA (UiTM)

Curated by ChEMBL
LigandPNGBDBM50129742(CHEMBL3629080)
Show SMILES COc1cccc(NC(=S)Nc2ccccc2SSc2ccccc2NC(=S)Nc2cccc(OC)c2)c1
Show InChI InChI=1S/C28H26N4O2S4/c1-33-21-11-7-9-19(17-21)29-27(35)31-23-13-3-5-15-25(23)37-38-26-16-6-4-14-24(26)32-28(36)30-20-10-8-12-22(18-20)34-2/h3-18H,1-2H3,(H2,29,31,35)(H2,30,32,36)
Affinity DataIC50: 1.46E+4nMAssay Description:Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol methodMore data for this Ligand-Target Pair
TargetUrease(Canavalia ensiformis (Jack bean) (Horse bean))
Universiti Teknologi MARA (UiTM)

Curated by ChEMBL
LigandPNGBDBM50129799(CHEMBL3629551)
Show SMILES S=C(Nc1ccccc1)Nc1ccccc1SSc1ccccc1NC(=S)Nc1ccccc1
Show InChI InChI=1S/C26H22N4S4/c31-25(27-19-11-3-1-4-12-19)29-21-15-7-9-17-23(21)33-34-24-18-10-8-16-22(24)30-26(32)28-20-13-5-2-6-14-20/h1-18H,(H2,27,29,31)(H2,28,30,32)
Affinity DataIC50: 1.51E+4nMAssay Description:Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol methodMore data for this Ligand-Target Pair
TargetUrease(Canavalia ensiformis (Jack bean) (Horse bean))
Universiti Teknologi MARA (UiTM)

Curated by ChEMBL
LigandPNGBDBM50129800(CHEMBL3629550)
Show SMILES S=C(Nc1ccccc1SSc1ccccc1NC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C34H42N4S4/c39-31(37-33-15-21-9-22(16-33)11-23(10-21)17-33)35-27-5-1-3-7-29(27)41-42-30-8-4-2-6-28(30)36-32(40)38-34-18-24-12-25(19-34)14-26(13-24)20-34/h1-8,21-26H,9-20H2,(H2,35,37,39)(H2,36,38,40)
Affinity DataIC50: 1.76E+4nMAssay Description:Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol methodMore data for this Ligand-Target Pair
TargetUrease(Canavalia ensiformis (Jack bean) (Horse bean))
Universiti Teknologi MARA (UiTM)

Curated by ChEMBL
LigandPNGBDBM50129803(CHEMBL3629547)
Show SMILES Brc1ccccc1NC(=S)Nc1ccccc1SSc1ccccc1NC(=S)Nc1ccccc1Br
Show InChI InChI=1S/C26H20Br2N4S4/c27-17-9-1-3-11-19(17)29-25(33)31-21-13-5-7-15-23(21)35-36-24-16-8-6-14-22(24)32-26(34)30-20-12-4-2-10-18(20)28/h1-16H,(H2,29,31,33)(H2,30,32,34)
Affinity DataIC50: 1.86E+4nMAssay Description:Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol methodMore data for this Ligand-Target Pair
TargetUrease(Canavalia ensiformis (Jack bean) (Horse bean))
Universiti Teknologi MARA (UiTM)

Curated by ChEMBL
LigandPNGBDBM50229993(2-thiourea | CHEMBL260876 | Thiocarbamid | Thiohar...)
Show SMILES NC(N)=S
Show InChI InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)
Affinity DataIC50: 1.95E+4nMAssay Description:Inhibition of jack bean urease using urea as substrate assessed as ammonia production incubated for 15 mins by indophenol methodMore data for this Ligand-Target Pair