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Compile Data Set for Download or QSAR

Found 21 hits of ph data with Target = 'Trypsin-1'   
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
Trypsin-1


(Homo sapiens (human))
BDBM14479
PNG
(CA-21 | [amino({5-[(3-hydroxynaphthalene-2-)amido]...)
Show SMILES NC(N)=[NH+]c1ccc(NC(=O)c2cc3ccccc3cc2O)cn1
Show InChI InChI=1S/C17H15N5O2/c18-17(19)22-15-6-5-12(9-20-15)21-16(24)13-7-10-3-1-2-4-11(10)8-14(13)23/h1-9,23H,(H,21,24)(H4,18,19,20,22)/p+1
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9.60E+3 -28.4n/an/an/an/an/a7.422



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
BindingDB Entry DOI: 10.7270/Q2V40SF3
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM14333
PNG
(2-{5-[amino(iminiumyl)methyl]-6-fluoro-1H-1,3-benz...)
Show SMILES NC(=[NH2+])c1cc2nc([nH]c2cc1F)-c1cccc(-c2ccccc2)c1[O-]
Show InChI InChI=1S/C20H15FN4O/c21-15-10-17-16(9-14(15)19(22)23)24-20(25-17)13-8-4-7-12(18(13)26)11-5-2-1-3-6-11/h1-10,26H,(H3,22,23)(H,24,25)
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1.00E+4 -28.3n/an/an/an/an/a7.422



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
BindingDB Entry DOI: 10.7270/Q2V40SF3
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM14480
PNG
(CA-22 | [amino({4-[(3-hydroxynaphthalene-2-)amido]...)
Show SMILES NC(N)=[NH+]c1ccc(NC(=O)c2cc3ccccc3cc2O)cc1
Show InChI InChI=1S/C18H16N4O2/c19-18(20)22-14-7-5-13(6-8-14)21-17(24)15-9-11-3-1-2-4-12(11)10-16(15)23/h1-10,23H,(H,21,24)(H4,19,20,22)/p+1
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1.60E+4 -27.1n/an/an/an/an/a7.422



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
BindingDB Entry DOI: 10.7270/Q2V40SF3
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM14482
PNG
(2-amino-5-[(3-hydroxynaphthalene-2-)amido]-1H-1,3-...)
Show SMILES Nc1[nH]c2ccc(NC(=O)c3cc4ccccc4cc3O)cc2[nH+]1
Show InChI InChI=1S/C18H14N4O2/c19-18-21-14-6-5-12(9-15(14)22-18)20-17(24)13-7-10-3-1-2-4-11(10)8-16(13)23/h1-9,23H,(H,20,24)(H3,19,21,22)/p+1
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3.70E+4 -25.0n/an/an/an/an/a7.422



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
BindingDB Entry DOI: 10.7270/Q2V40SF3
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM14481
PNG
(CA-23 | [amino({5-[(3,4-dihydroxynaphthalene-2-)am...)
Show SMILES NC(N)=[NH+]c1ccc(NC(=O)c2cc3ccccc3c(O)c2O)cn1
Show InChI InChI=1S/C17H15N5O3/c18-17(19)22-13-6-5-10(8-20-13)21-16(25)12-7-9-3-1-2-4-11(9)14(23)15(12)24/h1-8,23-24H,(H,21,25)(H4,18,19,20,22)/p+1
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4.20E+4 -24.7n/an/an/an/an/a7.422



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
BindingDB Entry DOI: 10.7270/Q2V40SF3
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM14483
PNG
(2-amino-5-[(2-hydroxy-3-phenylbenzene)amido]-1H-1,...)
Show SMILES Nc1[nH]c2ccc(NC(=O)c3cccc(-c4ccccc4)c3O)cc2[nH+]1
Show InChI InChI=1S/C20H16N4O2/c21-20-23-16-10-9-13(11-17(16)24-20)22-19(26)15-8-4-7-14(18(15)25)12-5-2-1-3-6-12/h1-11,25H,(H,22,26)(H3,21,23,24)/p+1
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1.30E+5 -22.0n/an/an/an/an/a7.422



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 344: 527-47 (2004)


Article DOI: 10.1016/j.jmb.2004.09.032
BindingDB Entry DOI: 10.7270/Q2V40SF3
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM233006
PNG
(H-D-Ser-Ala-Arg-NH-(CH2)6-NH2 (5))
Show SMILES C[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCCCCCN
Show InChI InChI=1S/C18H38N8O4/c1-12(25-16(29)13(20)11-27)15(28)26-14(7-6-10-24-18(21)22)17(30)23-9-5-3-2-4-8-19/h12-14,27H,2-11,19-20H2,1H3,(H,23,30)(H,25,29)(H,26,28)(H4,21,22,24)/t12-,13-,14-/m0/s1
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2.50E+3n/an/an/an/an/an/a7.5n/a



Medical University of Bialystok



Assay Description
Determination of amidolytic activity was performed as described previously [Okada et al., Chem. Pharm. Bull., 36:1289-1297]. Detailed description of ...


J Enzyme Inhib Med Chem 25: 139-42 (2010)


Article DOI: 10.3109/14756360903049042
BindingDB Entry DOI: 10.7270/Q23R0RR3
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM233009
PNG
(H-D-Ser-Ala-Arg-NH-(CH2)9-NH2 (8))
Show SMILES C[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCCCCCCCCN
Show InChI InChI=1S/C21H44N8O4/c1-15(28-19(32)16(23)14-30)18(31)29-17(10-9-13-27-21(24)25)20(33)26-12-8-6-4-2-3-5-7-11-22/h15-17,30H,2-14,22-23H2,1H3,(H,26,33)(H,28,32)(H,29,31)(H4,24,25,27)/t15-,16-,17-/m0/s1
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5.00E+3n/an/an/an/an/an/a7.5n/a



Medical University of Bialystok



Assay Description
Determination of amidolytic activity was performed as described previously [Okada et al., Chem. Pharm. Bull., 36:1289-1297]. Detailed description of ...


J Enzyme Inhib Med Chem 25: 139-42 (2010)


Article DOI: 10.3109/14756360903049042
BindingDB Entry DOI: 10.7270/Q23R0RR3
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM233008
PNG
(H-D-Ser-Ala-Arg-NH-(CH2)8-NH2 (7))
Show SMILES C[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCCCCCCCN
Show InChI InChI=1S/C20H42N8O4/c1-14(27-18(31)15(22)13-29)17(30)28-16(9-8-12-26-20(23)24)19(32)25-11-7-5-3-2-4-6-10-21/h14-16,29H,2-13,21-22H2,1H3,(H,25,32)(H,27,31)(H,28,30)(H4,23,24,26)/t14-,15-,16-/m0/s1
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1.00E+4n/an/an/an/an/an/a7.5n/a



Medical University of Bialystok



Assay Description
Determination of amidolytic activity was performed as described previously [Okada et al., Chem. Pharm. Bull., 36:1289-1297]. Detailed description of ...


J Enzyme Inhib Med Chem 25: 139-42 (2010)


Article DOI: 10.3109/14756360903049042
BindingDB Entry DOI: 10.7270/Q23R0RR3
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM233012
PNG
(H-D-Ser-Ala-Arg-NH-(CH2)4-OH (11))
Show SMILES C[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCCCO
Show InChI InChI=1S/C16H33N7O5/c1-10(22-14(27)11(17)9-25)13(26)23-12(5-4-7-21-16(18)19)15(28)20-6-2-3-8-24/h10-12,24-25H,2-9,17H2,1H3,(H,20,28)(H,22,27)(H,23,26)(H4,18,19,21)/t10-,11-,12-/m0/s1
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1.00E+4n/an/an/an/an/an/a7.5n/a



Medical University of Bialystok



Assay Description
Determination of amidolytic activity was performed as described previously [Okada et al., Chem. Pharm. Bull., 36:1289-1297]. Detailed description of ...


J Enzyme Inhib Med Chem 25: 139-42 (2010)


Article DOI: 10.3109/14756360903049042
BindingDB Entry DOI: 10.7270/Q23R0RR3
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM233011
PNG
(H-D-Ser-Ala-Arg-NH-(CH2)3-OH (10))
Show SMILES C[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCCO
Show InChI InChI=1S/C15H31N7O5/c1-9(21-13(26)10(16)8-24)12(25)22-11(4-2-5-20-15(17)18)14(27)19-6-3-7-23/h9-11,23-24H,2-8,16H2,1H3,(H,19,27)(H,21,26)(H,22,25)(H4,17,18,20)/t9-,10-,11-/m0/s1
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1.50E+4n/an/an/an/an/an/a7.5n/a



Medical University of Bialystok



Assay Description
Determination of amidolytic activity was performed as described previously [Okada et al., Chem. Pharm. Bull., 36:1289-1297]. Detailed description of ...


J Enzyme Inhib Med Chem 25: 139-42 (2010)


Article DOI: 10.3109/14756360903049042
BindingDB Entry DOI: 10.7270/Q23R0RR3
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM233007
PNG
(H-D-Ser-Ala-Arg-NH-(CH2)7-NH2 (6))
Show SMILES C[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCCCCCCN
Show InChI InChI=1S/C19H40N8O4/c1-13(26-17(30)14(21)12-28)16(29)27-15(8-7-11-25-19(22)23)18(31)24-10-6-4-2-3-5-9-20/h13-15,28H,2-12,20-21H2,1H3,(H,24,31)(H,26,30)(H,27,29)(H4,22,23,25)/t13-,14-,15-/m0/s1
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3.00E+4n/an/an/an/an/an/a7.5n/a



Medical University of Bialystok



Assay Description
Determination of amidolytic activity was performed as described previously [Okada et al., Chem. Pharm. Bull., 36:1289-1297]. Detailed description of ...


J Enzyme Inhib Med Chem 25: 139-42 (2010)


Article DOI: 10.3109/14756360903049042
BindingDB Entry DOI: 10.7270/Q23R0RR3
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM16304
PNG
(2-(1H-1,3-benzodiazol-2-ylcarbonyl)-1H-1,3-benzodi...)
Show SMILES NC(=N)c1ccc2nc([nH]c2c1)C(=O)c1nc2ccccc2[nH]1
Show InChI InChI=1S/C16H12N6O/c17-14(18)8-5-6-11-12(7-8)22-16(21-11)13(23)15-19-9-3-1-2-4-10(9)20-15/h1-7H,(H3,17,18)(H,19,20)(H,21,22)
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5.20 -46.8n/an/an/an/an/a8.222



Arris



Assay Description
Enzymes were incubated with inhibitors at eight inhibitor concentrations bracketing the Ki, prepared by serial dilution along with control lacking th...


Nature 391: 608-12 (1998)


Article DOI: 10.1038/35422
BindingDB Entry DOI: 10.7270/Q29P2ZW9
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM16303
PNG
(2-(1H-1,3-benzodiazol-2-ylmethyl)-1H-1,3-benzodiaz...)
Show SMILES NC(=N)c1ccc2nc(Cc3nc4ccccc4[nH]3)[nH]c2c1
Show InChI InChI=1S/C16H14N6/c17-16(18)9-5-6-12-13(7-9)22-15(21-12)8-14-19-10-3-1-2-4-11(10)20-14/h1-7H,8H2,(H3,17,18)(H,19,20)(H,21,22)
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23.5 -43.1n/an/an/an/an/a8.222



Arris



Assay Description
Enzymes were incubated with inhibitors at eight inhibitor concentrations bracketing the Ki, prepared by serial dilution along with control lacking th...


Nature 391: 608-12 (1998)


Article DOI: 10.1038/35422
BindingDB Entry DOI: 10.7270/Q29P2ZW9
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM16127
PNG
(2,2 -methanediylbis(1H-benzimidazole-6-carboximida...)
Show SMILES NC(=N)c1ccc2nc(Cc3nc4ccc(cc4[nH]3)C(N)=N)[nH]c2c1
Show InChI InChI=1S/C17H16N8/c18-16(19)8-1-3-10-12(5-8)24-14(22-10)7-15-23-11-4-2-9(17(20)21)6-13(11)25-15/h1-6H,7H2,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)
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90 -39.8n/an/an/an/an/a8.222



Arris



Assay Description
Enzymes were incubated with inhibitors at eight inhibitor concentrations bracketing the Ki, prepared by serial dilution along with control lacking th...


Nature 391: 608-12 (1998)


Article DOI: 10.1038/35422
BindingDB Entry DOI: 10.7270/Q29P2ZW9
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM16305
PNG
(2-(1H-imidazol-2-ylmethyl)-1H-1,3-benzodiazole-6-c...)
Show SMILES NC(=N)c1ccc2nc(Cc3ncc[nH]3)[nH]c2c1
Show InChI InChI=1S/C12H12N6/c13-12(14)7-1-2-8-9(5-7)18-11(17-8)6-10-15-3-4-16-10/h1-5H,6H2,(H3,13,14)(H,15,16)(H,17,18)
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666 -34.9n/an/an/an/an/a8.222



Arris



Assay Description
Enzymes were incubated with inhibitors at eight inhibitor concentrations bracketing the Ki, prepared by serial dilution along with control lacking th...


Nature 391: 608-12 (1998)


Article DOI: 10.1038/35422
BindingDB Entry DOI: 10.7270/Q29P2ZW9
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM16309
PNG
(2-(quinolin-8-yl)-1H-1,3-benzodiazole-6-carboximid...)
Show SMILES NC(=N)c1ccc2nc([nH]c2c1)-c1cccc2cccnc12
Show InChI InChI=1S/C17H13N5/c18-16(19)11-6-7-13-14(9-11)22-17(21-13)12-5-1-3-10-4-2-8-20-15(10)12/h1-9H,(H3,18,19)(H,21,22)
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8.04E+3 -28.8n/an/an/an/an/a8.222



Arris



Assay Description
Enzymes were incubated with inhibitors at eight inhibitor concentrations bracketing the Ki, prepared by serial dilution along with control lacking th...


Nature 391: 608-12 (1998)


Article DOI: 10.1038/35422
BindingDB Entry DOI: 10.7270/Q29P2ZW9
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM16310
PNG
(2-(isoquinolin-3-yl)-1H-1,3-benzodiazole-6-carboxi...)
Show SMILES NC(=N)c1ccc2nc([nH]c2c1)-c1cc2ccccc2cn1
Show InChI InChI=1S/C17H13N5/c18-16(19)11-5-6-13-14(8-11)22-17(21-13)15-7-10-3-1-2-4-12(10)9-20-15/h1-9H,(H3,18,19)(H,21,22)
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1.64E+4 -27.0n/an/an/an/an/a8.222



Arris



Assay Description
Enzymes were incubated with inhibitors at eight inhibitor concentrations bracketing the Ki, prepared by serial dilution along with control lacking th...


Nature 391: 608-12 (1998)


Article DOI: 10.1038/35422
BindingDB Entry DOI: 10.7270/Q29P2ZW9
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM16306
PNG
(2-(pyridin-2-yl)-1H-1,3-benzodiazole-6-carboximida...)
Show SMILES NC(=N)c1ccc2nc([nH]c2c1)-c1ccccn1
Show InChI InChI=1S/C13H11N5/c14-12(15)8-4-5-9-11(7-8)18-13(17-9)10-3-1-2-6-16-10/h1-7H,(H3,14,15)(H,17,18)
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2.09E+4 -26.4n/an/an/an/an/a8.222



Arris



Assay Description
Enzymes were incubated with inhibitors at eight inhibitor concentrations bracketing the Ki, prepared by serial dilution along with control lacking th...


Nature 391: 608-12 (1998)


Article DOI: 10.1038/35422
BindingDB Entry DOI: 10.7270/Q29P2ZW9
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM16308
PNG
(2-(isoquinolin-1-yl)-1H-1,3-benzodiazole-6-carboxi...)
Show SMILES NC(=N)c1ccc2nc([nH]c2c1)-c1nccc2ccccc12
Show InChI InChI=1S/C17H13N5/c18-16(19)11-5-6-13-14(9-11)22-17(21-13)15-12-4-2-1-3-10(12)7-8-20-15/h1-9H,(H3,18,19)(H,21,22)
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Article
PubMed
2.25E+4 -26.3n/an/an/an/an/a8.222



Arris



Assay Description
Enzymes were incubated with inhibitors at eight inhibitor concentrations bracketing the Ki, prepared by serial dilution along with control lacking th...


Nature 391: 608-12 (1998)


Article DOI: 10.1038/35422
BindingDB Entry DOI: 10.7270/Q29P2ZW9
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM16307
PNG
(2-(pyridin-2-ylmethyl)-1H-1,3-benzodiazole-6-carbo...)
Show SMILES NC(=N)c1ccc2nc(Cc3ccccn3)[nH]c2c1
Show InChI InChI=1S/C14H13N5/c15-14(16)9-4-5-11-12(7-9)19-13(18-11)8-10-3-1-2-6-17-10/h1-7H,8H2,(H3,15,16)(H,18,19)
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Article
PubMed
1.36E+5 -21.8n/an/an/an/an/a8.222



Arris



Assay Description
Enzymes were incubated with inhibitors at eight inhibitor concentrations bracketing the Ki, prepared by serial dilution along with control lacking th...


Nature 391: 608-12 (1998)


Article DOI: 10.1038/35422
BindingDB Entry DOI: 10.7270/Q29P2ZW9
More data for this
Ligand-Target Pair