Compile Data Set for Download or QSAR
Found 8 Enz. Inhib. hit(s) with all data for entry = 50047534
TargetProthrombin(Homo sapiens (Human))
Merck & Co.

Curated by ChEMBL
LigandPNGBDBM32658(m-chlorobenzylamide, 7)
Show SMILES N[C@H](CC1CCCCC1)C(=O)N1CCCC1C(=O)NCc1cccc(Cl)c1
Show InChI InChI=1S/C21H30ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h4,8-9,12,15,18-19H,1-3,5-7,10-11,13-14,23H2,(H,24,26)/t18-,19?/m1/s1
Affinity DataKi:  100nMAssay Description:Inhibition of human thrombin using pefachrom tPa as substrate after 3 mins by photometric methodMore data for this Ligand-Target Pair
TargetProthrombin(Homo sapiens (Human))
Merck & Co.

Curated by ChEMBL
LigandPNGBDBM32653(m-chlorobenzylamide, 2)
Show SMILES N[C@H](Cc1ccccc1)C(=O)N1CCCC1C(=O)NCc1cccc(Cl)c1
Show InChI InChI=1S/C21H24ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h1-4,6-9,12,18-19H,5,10-11,13-14,23H2,(H,24,26)/t18-,19?/m1/s1
Affinity DataKi:  180nMAssay Description:Inhibition of human thrombin using pefachrom tPa as substrate after 3 mins by photometric methodMore data for this Ligand-Target Pair
TargetAcetylcholinesterase(Homo sapiens (Human))
Merck & Co.

Curated by ChEMBL
LigandPNGBDBM8960((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
Affinity DataIC50: 7nMAssay Description:Inhibition of AchE (unknown origin)More data for this Ligand-Target Pair
TargetAcetylcholinesterase(Homo sapiens (Human))
Merck & Co.

Curated by ChEMBL
LigandPNGBDBM50029946(2-(1-Cyclohexylmethyl-piperidin-4-ylmethyl)-5,6-di...)
Show SMILES COc1cc2CC(CC3CCN(CC4CCCCC4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H35NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h14-15,17-18,20H,3-13,16H2,1-2H3
Affinity DataIC50: 9nMAssay Description:Inhibition of AchE (unknown origin)More data for this Ligand-Target Pair
TargetBifunctional epoxide hydrolase 2(Homo sapiens (Human))
Merck & Co.

Curated by ChEMBL
LigandPNGBDBM25731(1,3-dicyclohexylurea | CHEMBL1458 | US8815951, 1,3...)
Show SMILES O=C(NC1CCCCC1)NC1CCCCC1
Show InChI InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16)
Affinity DataIC50: 25nMAssay Description:Inhibition of sEH (unknown origin)More data for this Ligand-Target Pair
TargetBifunctional epoxide hydrolase 2(Homo sapiens (Human))
Merck & Co.

Curated by ChEMBL
LigandPNGBDBM50167056(1-Cyclohexyl-3-phenyl-urea | CHEMBL365939 | US8815...)
Show SMILES O=C(NC1CCCCC1)Nc1ccccc1
Show InChI InChI=1S/C13H18N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2,(H2,14,15,16)
Affinity DataIC50: 760nMAssay Description:Inhibition of sEH (unknown origin)More data for this Ligand-Target Pair
TargetAminopeptidase B(Homo sapiens (Human))
Merck & Co.

Curated by ChEMBL
LigandPNGBDBM50010157(CHEMBL3251698)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CC1CCCCC1)C(O)=O
Show InChI InChI=1S/C16H30N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h10-14,19H,3-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
Affinity DataIC50: 3.50E+3nMAssay Description:Inhibition of aminopeptidase B (unknown origin)More data for this Ligand-Target Pair
TargetAminopeptidase B(Homo sapiens (Human))
Merck & Co.

Curated by ChEMBL
LigandPNGBDBM23971((2S)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanami...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
Affinity DataIC50: 1.60E+5nMAssay Description:Inhibition of aminopeptidase B (unknown origin)More data for this Ligand-Target Pair