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Compile Data Set for Download or QSAR

Found 65 hits of ic50 for UniProtKB: P00761   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Trypsin


(Sus scrofa)
BDBM50044092
PNG
(SPUMIGIN E | spumigin E)
Show SMILES C[C@H]1C[C@H](N(C1)C(=O)[C@@H](CCc1ccc(O)cc1)NC(=O)[C@H](O)Cc1ccc(O)cc1)C(=O)NC(CCCNC(N)=N)C=O
Show InChI InChI=1S/C31H42N6O7/c1-19-15-26(28(42)35-22(18-38)3-2-14-34-31(32)33)37(17-19)30(44)25(13-8-20-4-9-23(39)10-5-20)36-29(43)27(41)16-21-6-11-24(40)12-7-21/h4-7,9-12,18-19,22,25-27,39-41H,2-3,8,13-17H2,1H3,(H,35,42)(H,36,43)(H4,32,33,34)/t19-,22?,25+,26-,27+/m0/s1
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n/an/a<100n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of pig pancreas trypsin type IX-S using Boc-Gln-Ala-Arg-MCA substrate by 7-amino-4-methylcoumarin release based spectrofluorometry


Citation and Details

Article DOI: 10.1021/np500106w
BindingDB Entry DOI: 10.7270/Q2N0185F
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM50286441
PNG
((S)-2-((S)-2-Acetylamino-4-(S)-methyl-pentanoylami...)
Show SMILES CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C20H38N6O5/c1-11(2)9-15(24-13(5)27)17(28)26-16(10-12(3)4)18(29)25-14(19(30)31)7-6-8-23-20(21)22/h11-12,14-16H,6-10H2,1-5H3,(H,24,27)(H,25,29)(H,26,28)(H,30,31)(H4,21,22,23)/t14-,15-,16-/m0/s1
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n/an/a>200n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of pig pancreas trypsin type IX-S


Citation and Details

Article DOI: 10.1021/np500106w
BindingDB Entry DOI: 10.7270/Q2N0185F
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM50044094
PNG
(CHEMBL3325623)
Show SMILES CC[C@H](C)[C@H](NC(=O)C(O)CCc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C=O
Show InChI InChI=1S/C22H35N5O5/c1-3-14(2)19(21(32)26-16(13-28)5-4-12-25-22(23)24)27-20(31)18(30)11-8-15-6-9-17(29)10-7-15/h6-7,9-10,13-14,16,18-19,29-30H,3-5,8,11-12H2,1-2H3,(H,26,32)(H,27,31)(H4,23,24,25)/t14-,16-,18?,19-/m0/s1
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n/an/a 350n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of pig pancreas trypsin type IX-S using Boc-Gln-Ala-Arg-MCA substrate by 7-amino-4-methylcoumarin release based spectrofluorometry


Citation and Details

Article DOI: 10.1021/np500106w
BindingDB Entry DOI: 10.7270/Q2N0185F
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM50286441
PNG
((S)-2-((S)-2-Acetylamino-4-(S)-methyl-pentanoylami...)
Show SMILES CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C20H38N6O5/c1-11(2)9-15(24-13(5)27)17(28)26-16(10-12(3)4)18(29)25-14(19(30)31)7-6-8-23-20(21)22/h11-12,14-16H,6-10H2,1-5H3,(H,24,27)(H,25,29)(H,26,28)(H,30,31)(H4,21,22,23)/t14-,15-,16-/m0/s1
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n/an/a 500n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of pig pancreas trypsin type IX-S using Boc-Gln-Ala-Arg-MCA substrate by 7-amino-4-methylcoumarin release based spectrofluorometry


Citation and Details

Article DOI: 10.1021/np500106w
BindingDB Entry DOI: 10.7270/Q2N0185F
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM50041802
PNG
(1,8-dihydroxy-9(10H)-anthracenone | 1,8-dihydroxy-...)
Show SMILES Oc1cccc2Cc3cccc(O)c3C(=O)c12
Show InChI InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-6,15-16H,7H2
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n/an/a 1.26E+3n/an/an/an/an/an/a



Fred Hutchinson Cancer Research Center

US Patent


Assay Description
To identify novel inhibitors of hepsin, the Chembridge DIVERSet 10,000 compound high-diversity library was screened using an assay based on the cleav...


US Patent US9182402 (2015)


BindingDB Entry DOI: 10.7270/Q23F4NF7
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM191635
PNG
(US9182402, 8)
Show SMILES Clc1ccc(NC(=O)Nc2nnc(s2)-c2ccc(Br)cc2)cc1Cl
Show InChI InChI=1S/C15H9BrCl2N4OS/c16-9-3-1-8(2-4-9)13-21-22-15(24-13)20-14(23)19-10-5-6-11(17)12(18)7-10/h1-7H,(H2,19,20,22,23)
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n/an/a 1.71E+3n/an/an/an/an/an/a



Fred Hutchinson Cancer Research Center

US Patent


Assay Description
To identify novel inhibitors of hepsin, the Chembridge DIVERSet 10,000 compound high-diversity library was screened using an assay based on the cleav...


US Patent US9182402 (2015)


BindingDB Entry DOI: 10.7270/Q23F4NF7
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM191638
PNG
(US9182402, 11)
Show SMILES COc1cccc(OCCOc2cccc(\C=c3/sc4nc5ccccc5n4c3=O)c2)c1
Show InChI InChI=1S/C25H20N2O4S/c1-29-18-7-5-9-20(16-18)31-13-12-30-19-8-4-6-17(14-19)15-23-24(28)27-22-11-3-2-10-21(22)26-25(27)32-23/h2-11,14-16H,12-13H2,1H3/b23-15-
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n/an/a 2.00E+3n/an/an/an/an/an/a



Fred Hutchinson Cancer Research Center

US Patent


Assay Description
To identify novel inhibitors of hepsin, the Chembridge DIVERSet 10,000 compound high-diversity library was screened using an assay based on the cleav...


US Patent US9182402 (2015)


BindingDB Entry DOI: 10.7270/Q23F4NF7
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM50013876
PNG
(CHEMBL291278 | Methyl aspartic acid | N-Methyl asp...)
Show SMILES CN[C@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
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US Patent
n/an/a 2.42E+3n/an/an/an/an/an/a



Fred Hutchinson Cancer Research Center

US Patent


Assay Description
To identify novel inhibitors of hepsin, the Chembridge DIVERSet 10,000 compound high-diversity library was screened using an assay based on the cleav...


US Patent US9182402 (2015)


BindingDB Entry DOI: 10.7270/Q23F4NF7
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM191639
PNG
(US9182402, 12)
Show SMILES Oc1cc(NC(=O)c2ccc(o2)-c2cccc(c2)[N+]([O-])=O)ccc1-c1nc2ccccc2o1
Show InChI InChI=1S/C24H15N3O6/c28-19-13-15(8-9-17(19)24-26-18-6-1-2-7-21(18)33-24)25-23(29)22-11-10-20(32-22)14-4-3-5-16(12-14)27(30)31/h1-13,28H,(H,25,29)
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US Patent
n/an/a 3.50E+3n/an/an/an/an/an/a



Fred Hutchinson Cancer Research Center

US Patent


Assay Description
To identify novel inhibitors of hepsin, the Chembridge DIVERSet 10,000 compound high-diversity library was screened using an assay based on the cleav...


US Patent US9182402 (2015)


BindingDB Entry DOI: 10.7270/Q23F4NF7
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM123129
PNG
(1-(3-nitro-phenyl)-pyrrole-2,5-dione (17) | CID236...)
Show SMILES [O-][N+](=O)c1cccc(c1)N1C(=O)C=CC1=O
Show InChI InChI=1S/C10H6N2O4/c13-9-4-5-10(14)11(9)7-2-1-3-8(6-7)12(15)16/h1-6H
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n/an/a 3.88E+3n/an/an/an/an/an/a



Fred Hutchinson Cancer Research Center

US Patent


Assay Description
To identify novel inhibitors of hepsin, the Chembridge DIVERSet 10,000 compound high-diversity library was screened using an assay based on the cleav...


US Patent US9182402 (2015)


BindingDB Entry DOI: 10.7270/Q23F4NF7
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM50085340
PNG
(CHEMBL448737 | N-((S)-1-Benzyl-3-chloro-2-oxo-prop...)
Show SMILES CC(C)c1ccc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)cc1
Show InChI InChI=1S/C22H26ClNO2/c1-16(2)19-11-8-17(9-12-19)10-13-22(26)24-20(21(25)15-23)14-18-6-4-3-5-7-18/h3-9,11-12,16,20H,10,13-15H2,1-2H3,(H,24,26)/t20-/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory activity against porcine pancreatic trypsin (TRP)


Bioorg Med Chem Lett 10: 199-201 (2000)


Article DOI: 10.1016/s0960-894x(99)00659-9
BindingDB Entry DOI: 10.7270/Q2VM4BGH
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM191630
PNG
(US9182402, 3)
Show SMILES Brc1cccc(c1)N1C(=O)NC(=O)\C(=C/c2c[nH]c3ccccc23)C1=O
Show InChI InChI=1S/C19H12BrN3O3/c20-12-4-3-5-13(9-12)23-18(25)15(17(24)22-19(23)26)8-11-10-21-16-7-2-1-6-14(11)16/h1-10,21H,(H,22,24,26)/b15-8+
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n/an/a 7.63E+3n/an/an/an/an/an/a



Fred Hutchinson Cancer Research Center

US Patent


Assay Description
To identify novel inhibitors of hepsin, the Chembridge DIVERSet 10,000 compound high-diversity library was screened using an assay based on the cleav...


US Patent US9182402 (2015)


BindingDB Entry DOI: 10.7270/Q23F4NF7
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM191637
PNG
(US9182402, 10)
Show SMILES CC1(C)Cc2oc3c(Br)cc(NS(=O)(=O)c4ccccc4)cc3c2C(=O)C1
Show InChI InChI=1S/C20H18BrNO4S/c1-20(2)10-16(23)18-14-8-12(9-15(21)19(14)26-17(18)11-20)22-27(24,25)13-6-4-3-5-7-13/h3-9,22H,10-11H2,1-2H3
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n/an/a 7.72E+3n/an/an/an/an/an/a



Fred Hutchinson Cancer Research Center

US Patent


Assay Description
To identify novel inhibitors of hepsin, the Chembridge DIVERSet 10,000 compound high-diversity library was screened using an assay based on the cleav...


US Patent US9182402 (2015)


BindingDB Entry DOI: 10.7270/Q23F4NF7
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM191633
PNG
(US9182402, 6)
Show SMILES [O-][N+](=O)c1cccc(c1)C1Nc2ccc(Cl)cc2C2C=CCC12
Show InChI InChI=1S/C18H15ClN2O2/c19-12-7-8-17-16(10-12)14-5-2-6-15(14)18(20-17)11-3-1-4-13(9-11)21(22)23/h1-5,7-10,14-15,18,20H,6H2
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n/an/a 1.02E+4n/an/an/an/an/an/a



Fred Hutchinson Cancer Research Center

US Patent


Assay Description
To identify novel inhibitors of hepsin, the Chembridge DIVERSet 10,000 compound high-diversity library was screened using an assay based on the cleav...


US Patent US9182402 (2015)


BindingDB Entry DOI: 10.7270/Q23F4NF7
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM191634
PNG
(US9182402, 7)
Show SMILES Fc1cccc(c1)-c1nc2ccc(Cc3ccc4nc(oc(=O)c4c3)-c3cccc(F)c3)cc2c(=O)o1
Show InChI InChI=1S/C29H16F2N2O4/c30-20-5-1-3-18(14-20)26-32-24-9-7-16(12-22(24)28(34)36-26)11-17-8-10-25-23(13-17)29(35)37-27(33-25)19-4-2-6-21(31)15-19/h1-10,12-15H,11H2
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n/an/a 1.31E+4n/an/an/an/an/an/a



Fred Hutchinson Cancer Research Center

US Patent


Assay Description
To identify novel inhibitors of hepsin, the Chembridge DIVERSet 10,000 compound high-diversity library was screened using an assay based on the cleav...


US Patent US9182402 (2015)


BindingDB Entry DOI: 10.7270/Q23F4NF7
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM50069104
PNG
(CHEMBL1449583 | US9182402, 4)
Show SMILES Cc1cccc(c1)C1Nc2cccc3cccc(N1)c23
Show InChI InChI=1S/C18H16N2/c1-12-5-2-8-14(11-12)18-19-15-9-3-6-13-7-4-10-16(20-18)17(13)15/h2-11,18-20H,1H3
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n/an/a 1.96E+4n/an/an/an/an/an/a



Fred Hutchinson Cancer Research Center

US Patent


Assay Description
To identify novel inhibitors of hepsin, the Chembridge DIVERSet 10,000 compound high-diversity library was screened using an assay based on the cleav...


US Patent US9182402 (2015)


BindingDB Entry DOI: 10.7270/Q23F4NF7
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM191632
PNG
(US9182402, 2)
Show SMILES Cc1ccc(OCc2nnc(NC(=O)Nc3cccc(Cl)c3)s2)cc1C
Show InChI InChI=1S/C18H17ClN4O2S/c1-11-6-7-15(8-12(11)2)25-10-16-22-23-18(26-16)21-17(24)20-14-5-3-4-13(19)9-14/h3-9H,10H2,1-2H3,(H2,20,21,23,24)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Fred Hutchinson Cancer Research Center

US Patent


Assay Description
To identify novel inhibitors of hepsin, the Chembridge DIVERSet 10,000 compound high-diversity library was screened using an assay based on the cleav...


US Patent US9182402 (2015)


BindingDB Entry DOI: 10.7270/Q23F4NF7
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM81467
PNG
(CAS_569-65-3 | CHEMBL1085765 | Meclizine | NSC_403...)
Show SMILES Cc1cccc(CN2CCN(CC2)C(c2ccccc2)c2ccc(Cl)cc2)c1
Show InChI InChI=1S/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3
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n/an/a>2.00E+4n/an/an/an/an/an/a



Fred Hutchinson Cancer Research Center

US Patent


Assay Description
To identify novel inhibitors of hepsin, the Chembridge DIVERSet 10,000 compound high-diversity library was screened using an assay based on the cleav...


US Patent US9182402 (2015)


BindingDB Entry DOI: 10.7270/Q23F4NF7
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM191636
PNG
(US9182402, 9)
Show SMILES Cc1csc(n1)-c1cc2ccc(OCc3c(F)c(F)c(F)c(F)c3F)cc2oc1=O
Show InChI InChI=1S/C20H10F5NO3S/c1-8-7-30-19(26-8)11-4-9-2-3-10(5-13(9)29-20(11)27)28-6-12-14(21)16(23)18(25)17(24)15(12)22/h2-5,7H,6H2,1H3
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n/an/a 2.09E+4n/an/an/an/an/an/a



Fred Hutchinson Cancer Research Center

US Patent


Assay Description
To identify novel inhibitors of hepsin, the Chembridge DIVERSet 10,000 compound high-diversity library was screened using an assay based on the cleav...


US Patent US9182402 (2015)


BindingDB Entry DOI: 10.7270/Q23F4NF7
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM50085346
PNG
(CHEMBL294290 | N-((S)-1-Benzyl-3-chloro-2-oxo-prop...)
Show SMILES ClCC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H18Cl3NO2/c20-12-18(24)17(11-13-4-2-1-3-5-13)23-19(25)9-7-14-6-8-15(21)16(22)10-14/h1-6,8,10,17H,7,9,11-12H2,(H,23,25)/t17-/m0/s1
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n/an/a 2.80E+4n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory activity against porcine pancreatic trypsin (TRP)


Bioorg Med Chem Lett 10: 199-201 (2000)


Article DOI: 10.1016/s0960-894x(99)00659-9
BindingDB Entry DOI: 10.7270/Q2VM4BGH
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM50085354
PNG
(CHEMBL60160 | N-((S)-1-Benzyl-3-chloro-2-oxo-propy...)
Show SMILES FC(F)(F)c1ccc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)cc1
Show InChI InChI=1S/C20H19ClF3NO2/c21-13-18(26)17(12-15-4-2-1-3-5-15)25-19(27)11-8-14-6-9-16(10-7-14)20(22,23)24/h1-7,9-10,17H,8,11-13H2,(H,25,27)/t17-/m0/s1
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n/an/a 3.00E+4n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory activity against porcine pancreatic trypsin (TRP)


Bioorg Med Chem Lett 10: 199-201 (2000)


Article DOI: 10.1016/s0960-894x(99)00659-9
BindingDB Entry DOI: 10.7270/Q2VM4BGH
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM191631
PNG
(US9182402, 5)
Show SMILES [O-][N+](=O)c1ccc(cc1)C1Nc2c(cccc2C(F)(F)F)C2C=CCC12
Show InChI InChI=1S/C19H15F3N2O2/c20-19(21,22)16-6-2-5-15-13-3-1-4-14(13)17(23-18(15)16)11-7-9-12(10-8-11)24(25)26/h1-3,5-10,13-14,17,23H,4H2
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US Patent
n/an/a 3.12E+4n/an/an/an/an/an/a



Fred Hutchinson Cancer Research Center

US Patent


Assay Description
To identify novel inhibitors of hepsin, the Chembridge DIVERSet 10,000 compound high-diversity library was screened using an assay based on the cleav...


US Patent US9182402 (2015)


BindingDB Entry DOI: 10.7270/Q23F4NF7
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM50007260
PNG
(2,6-Di-tert-butyl-4-[1-(3,5-di-tert-butyl-4-hydrox...)
Show SMILES CC(C)(Sc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)Sc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3
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n/an/a 3.35E+4n/an/an/an/an/an/a



Fred Hutchinson Cancer Research Center

US Patent


Assay Description
To identify novel inhibitors of hepsin, the Chembridge DIVERSet 10,000 compound high-diversity library was screened using an assay based on the cleav...


US Patent US9182402 (2015)


BindingDB Entry DOI: 10.7270/Q23F4NF7
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM50085341
PNG
(CHEMBL294326 | N-((S)-1-Benzyl-3-chloro-2-oxo-prop...)
Show SMILES FC(F)(F)c1cccc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)c1
Show InChI InChI=1S/C20H19ClF3NO2/c21-13-18(26)17(12-14-5-2-1-3-6-14)25-19(27)10-9-15-7-4-8-16(11-15)20(22,23)24/h1-8,11,17H,9-10,12-13H2,(H,25,27)/t17-/m0/s1
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n/an/a 3.40E+4n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory activity against porcine pancreatic trypsin (TRP)


Bioorg Med Chem Lett 10: 199-201 (2000)


Article DOI: 10.1016/s0960-894x(99)00659-9
BindingDB Entry DOI: 10.7270/Q2VM4BGH
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM50085356
PNG
(CHEMBL61933 | N-((S)-1-Benzyl-3-chloro-2-oxo-propy...)
Show SMILES COc1ccccc1CCC(=O)N[C@@H](Cc1ccccc1)C(=O)CCl
Show InChI InChI=1S/C20H22ClNO3/c1-25-19-10-6-5-9-16(19)11-12-20(24)22-17(18(23)14-21)13-15-7-3-2-4-8-15/h2-10,17H,11-14H2,1H3,(H,22,24)/t17-/m0/s1
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n/an/a 3.40E+4n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory activity against porcine pancreatic trypsin (TRP)


Bioorg Med Chem Lett 10: 199-201 (2000)


Article DOI: 10.1016/s0960-894x(99)00659-9
BindingDB Entry DOI: 10.7270/Q2VM4BGH
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM50085364
PNG
(CHEMBL59660 | N-((S)-1-Benzyl-3-chloro-2-oxo-propy...)
Show SMILES ClCC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1cccc(Cl)c1
Show InChI InChI=1S/C19H19Cl2NO2/c20-13-18(23)17(12-14-5-2-1-3-6-14)22-19(24)10-9-15-7-4-8-16(21)11-15/h1-8,11,17H,9-10,12-13H2,(H,22,24)/t17-/m0/s1
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n/an/a 4.40E+4n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory activity against porcine pancreatic trypsin (TRP)


Bioorg Med Chem Lett 10: 199-201 (2000)


Article DOI: 10.1016/s0960-894x(99)00659-9
BindingDB Entry DOI: 10.7270/Q2VM4BGH
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM50044093
PNG
(CHEMBL3325624)
Show SMILES CC[C@H](C)[C@H](NC(=O)C(O)CCc1ccc(O)cc1)C(=O)N[C@H](CO)CCCNC(N)=N
Show InChI InChI=1S/C22H37N5O5/c1-3-14(2)19(21(32)26-16(13-28)5-4-12-25-22(23)24)27-20(31)18(30)11-8-15-6-9-17(29)10-7-15/h6-7,9-10,14,16,18-19,28-30H,3-5,8,11-13H2,1-2H3,(H,26,32)(H,27,31)(H4,23,24,25)/t14-,16-,18?,19-/m0/s1
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n/an/a 5.50E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of pig pancreas trypsin type IX-S using Boc-Gln-Ala-Arg-MCA substrate by 7-amino-4-methylcoumarin release based spectrofluorometry


Citation and Details

Article DOI: 10.1021/np500106w
BindingDB Entry DOI: 10.7270/Q2N0185F
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM50085361
PNG
(CHEMBL59998 | N-((S)-1-Benzyl-3-chloro-2-oxo-propy...)
Show SMILES Oc1cccc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)c1
Show InChI InChI=1S/C19H20ClNO3/c20-13-18(23)17(12-14-5-2-1-3-6-14)21-19(24)10-9-15-7-4-8-16(22)11-15/h1-8,11,17,22H,9-10,12-13H2,(H,21,24)/t17-/m0/s1
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n/an/a 7.50E+4n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory activity against porcine pancreatic trypsin (TRP)


Bioorg Med Chem Lett 10: 199-201 (2000)


Article DOI: 10.1016/s0960-894x(99)00659-9
BindingDB Entry DOI: 10.7270/Q2VM4BGH
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM50085343
PNG
(CHEMBL64202 | N-((S)-1-Benzyl-3-chloro-2-oxo-propy...)
Show SMILES ClCC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1ccccc1Cl
Show InChI InChI=1S/C19H19Cl2NO2/c20-13-18(23)17(12-14-6-2-1-3-7-14)22-19(24)11-10-15-8-4-5-9-16(15)21/h1-9,17H,10-13H2,(H,22,24)/t17-/m0/s1
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n/an/a 8.50E+4n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory activity against porcine pancreatic trypsin (TRP)


Bioorg Med Chem Lett 10: 199-201 (2000)


Article DOI: 10.1016/s0960-894x(99)00659-9
BindingDB Entry DOI: 10.7270/Q2VM4BGH
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM50085352
PNG
(CHEMBL62222 | N-((S)-1-Benzyl-3-chloro-2-oxo-propy...)
Show SMILES ClCC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1cccc(Cl)c1Cl
Show InChI InChI=1S/C19H18Cl3NO2/c20-12-17(24)16(11-13-5-2-1-3-6-13)23-18(25)10-9-14-7-4-8-15(21)19(14)22/h1-8,16H,9-12H2,(H,23,25)/t16-/m0/s1
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n/an/a 9.70E+4n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory activity against porcine pancreatic trypsin (TRP)


Bioorg Med Chem Lett 10: 199-201 (2000)


Article DOI: 10.1016/s0960-894x(99)00659-9
BindingDB Entry DOI: 10.7270/Q2VM4BGH
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM50085353
PNG
(CHEMBL293590 | N-((S)-1-Benzyl-3-chloro-2-oxo-prop...)
Show SMILES CCc1ccc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)cc1
Show InChI InChI=1S/C21H24ClNO2/c1-2-16-8-10-17(11-9-16)12-13-21(25)23-19(20(24)15-22)14-18-6-4-3-5-7-18/h3-11,19H,2,12-15H2,1H3,(H,23,25)/t19-/m0/s1
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n/an/a 1.20E+5n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory activity against porcine pancreatic trypsin (TRP)


Bioorg Med Chem Lett 10: 199-201 (2000)


Article DOI: 10.1016/s0960-894x(99)00659-9
BindingDB Entry DOI: 10.7270/Q2VM4BGH
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM50150484
PNG
((Z)-9-octadecenoic acid | (Z)-Octadec-9-enoic acid...)
Show SMILES CCCCCCCC\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-
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n/an/a>2.00E+5n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of pig pancreatic trypsin after 15 mins


J Nat Prod 61: 1352-5 (1999)


Article DOI: 10.1021/np980117p
BindingDB Entry DOI: 10.7270/Q2SF2VXF
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM50269531
PNG
((9Z)-hexadec-9-enoic acid | (Z)-9-hexadecenoic aci...)
Show SMILES CCCCCC\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-
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n/an/a>2.00E+5n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of pig pancreatic trypsin after 15 mins


J Nat Prod 61: 1352-5 (1999)


Article DOI: 10.1021/np980117p
BindingDB Entry DOI: 10.7270/Q2SF2VXF
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM50269530
PNG
((9Z)-tetradec-9-enoic acid | CHEMBL456732 | cis-De...)
Show SMILES CCCC\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5-
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n/an/a>2.00E+5n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of pig pancreatic trypsin after 15 mins


J Nat Prod 61: 1352-5 (1999)


Article DOI: 10.1021/np980117p
BindingDB Entry DOI: 10.7270/Q2SF2VXF
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM50269532
PNG
((6,9,12)-linolenic acid | (6Z,9Z,12Z)-octadeca-6,9...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O
Show InChI InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-
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n/an/a>2.00E+5n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of pig pancreatic trypsin after 15 mins


J Nat Prod 61: 1352-5 (1999)


Article DOI: 10.1021/np980117p
BindingDB Entry DOI: 10.7270/Q2SF2VXF
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM50240347
PNG
((9,12,15)-linolenic acid | (9Z,12Z,15Z)-octadeca-9...)
Show SMILES CC\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-
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n/an/a>2.00E+5n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of pig pancreatic trypsin after 15 mins


J Nat Prod 61: 1352-5 (1999)


Article DOI: 10.1021/np980117p
BindingDB Entry DOI: 10.7270/Q2SF2VXF
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM22231
PNG
((9Z,12Z)-octadeca-9,12-dienoic acid | CHEMBL267476...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
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n/an/a>2.00E+5n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of pig pancreatic trypsin after 15 mins


J Nat Prod 61: 1352-5 (1999)


Article DOI: 10.1021/np980117p
BindingDB Entry DOI: 10.7270/Q2SF2VXF
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM50269534
PNG
((8Z,11Z,14Z)-Icosatrienoic acid | (8Z,11Z,14Z)-ico...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(O)=O
Show InChI InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-
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n/an/a>2.00E+5n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of pig pancreatic trypsin after 15 mins


J Nat Prod 61: 1352-5 (1999)


Article DOI: 10.1021/np980117p
BindingDB Entry DOI: 10.7270/Q2SF2VXF
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM50269540
PNG
(6-(8'Z,11'Z-heptadecadienyl)-salicylicacid | CHEMB...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCc1cccc(O)c1C(O)=O
Show InChI InChI=1S/C24H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h6-7,9-10,17,19-20,25H,2-5,8,11-16,18H2,1H3,(H,26,27)/b7-6-,10-9-
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n/an/a>2.00E+5n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of pig pancreatic trypsin after 15 mins


J Nat Prod 61: 1352-5 (1999)


Article DOI: 10.1021/np980117p
BindingDB Entry DOI: 10.7270/Q2SF2VXF
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM50085363
PNG
(CHEMBL60718 | L-1-Tosylamido-2-phenylethyl chlorom...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)CCl
Show InChI InChI=1S/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3/t16-/m0/s1
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n/an/a 2.00E+5n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory activity against porcine pancreatic trypsin (TRP)


Bioorg Med Chem Lett 10: 199-201 (2000)


Article DOI: 10.1016/s0960-894x(99)00659-9
BindingDB Entry DOI: 10.7270/Q2VM4BGH
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM50259930
PNG
(6-(10'Z-heptadecenyl)-salicylicacid | 6-[10'(Z)-he...)
Show SMILES CCCCCC\C=C/CCCCCCCCCc1cccc(O)c1C(O)=O
Show InChI InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h7-8,17,19-20,25H,2-6,9-16,18H2,1H3,(H,26,27)/b8-7-
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n/an/a>2.00E+5n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of pig pancreatic trypsin after 15 mins


J Nat Prod 61: 1352-5 (1999)


Article DOI: 10.1021/np980117p
BindingDB Entry DOI: 10.7270/Q2SF2VXF
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM50242188
PNG
(6-(8'Z-pentadecenyl)-salicylicacid | 6-[8'(Z)-pent...)
Show SMILES CCCCCC\C=C/CCCCCCCc1cccc(O)c1C(O)=O
Show InChI InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25)/b8-7-
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n/an/a>2.00E+5n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of pig pancreatic trypsin after 15 mins


J Nat Prod 61: 1352-5 (1999)


Article DOI: 10.1021/np980117p
BindingDB Entry DOI: 10.7270/Q2SF2VXF
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM50242349
PNG
((5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-eicosapentaenoic ...)
Show SMILES CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-
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n/an/a>2.00E+5n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of pig pancreatic trypsin after 15 mins


J Nat Prod 61: 1352-5 (1999)


Article DOI: 10.1021/np980117p
BindingDB Entry DOI: 10.7270/Q2SF2VXF
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM22319
PNG
((5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid | ...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
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n/an/a>2.00E+5n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of pig pancreatic trypsin after 15 mins


J Nat Prod 61: 1352-5 (1999)


Article DOI: 10.1021/np980117p
BindingDB Entry DOI: 10.7270/Q2SF2VXF
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM50269535
PNG
((11Z,14Z,17Z)-Eicosa-11,14,17-trienoic acid | (11Z...)
Show SMILES CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(O)=O
Show InChI InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-
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n/an/a>2.00E+5n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of pig pancreatic trypsin after 15 mins


J Nat Prod 61: 1352-5 (1999)


Article DOI: 10.1021/np980117p
BindingDB Entry DOI: 10.7270/Q2SF2VXF
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM50269533
PNG
(CHEMBL464983 | cis-11,14-eicosadienoicacid)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCCCC(O)=O
Show InChI InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)/b7-6-,10-9-
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n/an/a>2.00E+5n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of pig pancreatic trypsin after 15 mins


J Nat Prod 61: 1352-5 (1999)


Article DOI: 10.1021/np980117p
BindingDB Entry DOI: 10.7270/Q2SF2VXF
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM50085339
PNG
(((S)-1-Benzyl-3-chloro-2-oxo-propyl)-carbamic acid...)
Show SMILES ClCC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C18H18ClNO3/c19-12-17(21)16(11-14-7-3-1-4-8-14)20-18(22)23-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,22)/t16-/m0/s1
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n/an/a 2.10E+5n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory activity against porcine pancreatic trypsin (TRP)


Bioorg Med Chem Lett 10: 199-201 (2000)


Article DOI: 10.1016/s0960-894x(99)00659-9
BindingDB Entry DOI: 10.7270/Q2VM4BGH
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM50085362
PNG
(CHEMBL64494 | N-((S)-1-Benzyl-3-chloro-2-oxo-propy...)
Show SMILES ClCC(=O)[C@H](Cc1ccccc1)NC(=O)\C=C\c1ccccc1
Show InChI InChI=1S/C19H18ClNO2/c20-14-18(22)17(13-16-9-5-2-6-10-16)21-19(23)12-11-15-7-3-1-4-8-15/h1-12,17H,13-14H2,(H,21,23)/b12-11+/t17-/m0/s1
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n/an/a 2.10E+5n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory activity against porcine pancreatic trypsin (TRP)


Bioorg Med Chem Lett 10: 199-201 (2000)


Article DOI: 10.1016/s0960-894x(99)00659-9
BindingDB Entry DOI: 10.7270/Q2VM4BGH
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM50085360
PNG
(CHEMBL302387 | N-((S)-1-Benzyl-3-chloro-2-oxo-prop...)
Show SMILES ClCC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C17H16ClNO2/c18-12-16(20)15(11-13-7-3-1-4-8-13)19-17(21)14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,19,21)/t15-/m0/s1
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n/an/a 2.40E+5n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory activity against porcine pancreatic trypsin (TRP)


Bioorg Med Chem Lett 10: 199-201 (2000)


Article DOI: 10.1016/s0960-894x(99)00659-9
BindingDB Entry DOI: 10.7270/Q2VM4BGH
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM50085348
PNG
(CHEMBL60715 | N-((S)-1-Benzyl-3-chloro-2-oxo-propy...)
Show SMILES Cc1ccc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)cc1
Show InChI InChI=1S/C20H22ClNO2/c1-15-7-9-16(10-8-15)11-12-20(24)22-18(19(23)14-21)13-17-5-3-2-4-6-17/h2-10,18H,11-14H2,1H3,(H,22,24)/t18-/m0/s1
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n/an/a 2.60E+5n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory activity against porcine pancreatic trypsin (TRP)


Bioorg Med Chem Lett 10: 199-201 (2000)


Article DOI: 10.1016/s0960-894x(99)00659-9
BindingDB Entry DOI: 10.7270/Q2VM4BGH
More data for this
Ligand-Target Pair
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