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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for entry = 50039659   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Pancreatic lipase


(Sus scrofa (Pig))
BDBM50381859
PNG
(CHEMBL2022681)
Show SMILES CCCCOc1ccc(NC(=O)CCC(=O)N[C@H](C(=O)N[C@H](C(N)=O)c2ccc3ccccc3c2)c2ccc3ccccc3c2)cc1
Show InChI InChI=1S/C38H38N4O5/c1-2-3-22-47-32-18-16-31(17-19-32)40-33(43)20-21-34(44)41-36(30-15-13-26-9-5-7-11-28(26)24-30)38(46)42-35(37(39)45)29-14-12-25-8-4-6-10-27(25)23-29/h4-19,23-24,35-36H,2-3,20-22H2,1H3,(H2,39,45)(H,40,43)(H,41,44)(H,42,46)/t35-,36-/m0/s1
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9.20E+3n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic lipase using p-nitrophenylbutyrate as substrate by Dixon plot analysis


Bioorg Med Chem Lett 22: 3147-51 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.048
BindingDB Entry DOI: 10.7270/Q22R3SPF
More data for this
Ligand-Target Pair
Pancreatic lipase


(Sus scrofa (Pig))
BDBM50381861
PNG
(CHEMBL2022676)
Show SMILES CCCCCCCOc1ccc(NC(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
Show InChI InChI=1S/C35H44N4O5/c1-2-3-4-5-12-23-44-29-19-17-28(18-20-29)37-32(40)21-22-33(41)38-31(25-27-15-10-7-11-16-27)35(43)39-30(34(36)42)24-26-13-8-6-9-14-26/h6-11,13-20,30-31H,2-5,12,21-25H2,1H3,(H2,36,42)(H,37,40)(H,38,41)(H,39,43)/t30-,31-/m0/s1
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3.90E+4n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic lipase using p-nitrophenylbutyrate as substrate by Dixon plot analysis


Bioorg Med Chem Lett 22: 3147-51 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.048
BindingDB Entry DOI: 10.7270/Q22R3SPF
More data for this
Ligand-Target Pair
Pancreatic lipase


(Homo sapiens (Human))
BDBM50381861
PNG
(CHEMBL2022676)
Show SMILES CCCCCCCOc1ccc(NC(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
Show InChI InChI=1S/C35H44N4O5/c1-2-3-4-5-12-23-44-29-19-17-28(18-20-29)37-32(40)21-22-33(41)38-31(25-27-15-10-7-11-16-27)35(43)39-30(34(36)42)24-26-13-8-6-9-14-26/h6-11,13-20,30-31H,2-5,12,21-25H2,1H3,(H2,36,42)(H,37,40)(H,38,41)(H,39,43)/t30-,31-/m0/s1
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6.70E+4n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of human pancreatic lipase using p-nitrophenylbutyrate as substrate by Dixon plot analysis


Bioorg Med Chem Lett 22: 3147-51 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.048
BindingDB Entry DOI: 10.7270/Q22R3SPF
More data for this
Ligand-Target Pair
Pancreatic lipase


(Sus scrofa (Pig))
BDBM50381860
PNG
(CHEMBL2022680)
Show SMILES CCCCOc1ccc(NC(=O)CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
Show InChI InChI=1S/C32H38N4O6/c1-2-3-19-42-26-15-11-24(12-16-26)34-29(38)17-18-30(39)35-28(21-23-9-13-25(37)14-10-23)32(41)36-27(31(33)40)20-22-7-5-4-6-8-22/h4-16,27-28,37H,2-3,17-21H2,1H3,(H2,33,40)(H,34,38)(H,35,39)(H,36,41)/t27-,28-/m0/s1
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7.10E+4n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic lipase using p-nitrophenylbutyrate as substrate by Dixon plot analysis


Bioorg Med Chem Lett 22: 3147-51 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.048
BindingDB Entry DOI: 10.7270/Q22R3SPF
More data for this
Ligand-Target Pair
Pancreatic lipase


(Sus scrofa (Pig))
BDBM50381858
PNG
(CHEMBL2022679)
Show SMILES CCCCOc1ccc(NC(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1
Show InChI InChI=1S/C32H38N4O6/c1-2-3-19-42-26-15-11-24(12-16-26)34-29(38)17-18-30(39)35-28(21-22-7-5-4-6-8-22)32(41)36-27(31(33)40)20-23-9-13-25(37)14-10-23/h4-16,27-28,37H,2-3,17-21H2,1H3,(H2,33,40)(H,34,38)(H,35,39)(H,36,41)/t27-,28-/m0/s1
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1.60E+5n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic lipase using p-nitrophenylbutyrate as substrate by Dixon plot analysis


Bioorg Med Chem Lett 22: 3147-51 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.048
BindingDB Entry DOI: 10.7270/Q22R3SPF
More data for this
Ligand-Target Pair
Pancreatic lipase


(Homo sapiens (Human))
BDBM50381860
PNG
(CHEMBL2022680)
Show SMILES CCCCOc1ccc(NC(=O)CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
Show InChI InChI=1S/C32H38N4O6/c1-2-3-19-42-26-15-11-24(12-16-26)34-29(38)17-18-30(39)35-28(21-23-9-13-25(37)14-10-23)32(41)36-27(31(33)40)20-22-7-5-4-6-8-22/h4-16,27-28,37H,2-3,17-21H2,1H3,(H2,33,40)(H,34,38)(H,35,39)(H,36,41)/t27-,28-/m0/s1
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1.70E+5n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of human pancreatic lipase using p-nitrophenylbutyrate as substrate by Dixon plot analysis


Bioorg Med Chem Lett 22: 3147-51 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.048
BindingDB Entry DOI: 10.7270/Q22R3SPF
More data for this
Ligand-Target Pair
Pancreatic lipase


(Homo sapiens (Human))
BDBM50381859
PNG
(CHEMBL2022681)
Show SMILES CCCCOc1ccc(NC(=O)CCC(=O)N[C@H](C(=O)N[C@H](C(N)=O)c2ccc3ccccc3c2)c2ccc3ccccc3c2)cc1
Show InChI InChI=1S/C38H38N4O5/c1-2-3-22-47-32-18-16-31(17-19-32)40-33(43)20-21-34(44)41-36(30-15-13-26-9-5-7-11-28(26)24-30)38(46)42-35(37(39)45)29-14-12-25-8-4-6-10-27(25)23-29/h4-19,23-24,35-36H,2-3,20-22H2,1H3,(H2,39,45)(H,40,43)(H,41,44)(H,42,46)/t35-,36-/m0/s1
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3.60E+5n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of human pancreatic lipase using p-nitrophenylbutyrate as substrate by Dixon plot analysis


Bioorg Med Chem Lett 22: 3147-51 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.048
BindingDB Entry DOI: 10.7270/Q22R3SPF
More data for this
Ligand-Target Pair
Pancreatic lipase


(Homo sapiens (Human))
BDBM50381858
PNG
(CHEMBL2022679)
Show SMILES CCCCOc1ccc(NC(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1
Show InChI InChI=1S/C32H38N4O6/c1-2-3-19-42-26-15-11-24(12-16-26)34-29(38)17-18-30(39)35-28(21-22-7-5-4-6-8-22)32(41)36-27(31(33)40)20-23-9-13-25(37)14-10-23/h4-16,27-28,37H,2-3,17-21H2,1H3,(H2,33,40)(H,34,38)(H,35,39)(H,36,41)/t27-,28-/m0/s1
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5.50E+5n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of human pancreatic lipase using p-nitrophenylbutyrate as substrate by Dixon plot analysis


Bioorg Med Chem Lett 22: 3147-51 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.048
BindingDB Entry DOI: 10.7270/Q22R3SPF
More data for this
Ligand-Target Pair