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Compile Data Set for Download or QSAR

Found 1484 hits of ki data for polymerid = 1529   
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-1


(Homo sapiens (human))
BDBM50069922
PNG
(Boropeptide analogue | CHEMBL102069)
Show SMILES CC(=O)NC(Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCNC(N)=N)B(O)O
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16?,17-,18?/m0/s1
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0.0450n/an/an/an/an/an/an/an/a


TBA

Assay Description
Tested for selectivity against trypsin


Citation and Details
Checked by Author
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50288406
PNG
(1-(2-Acetylamino-3-phenyl-propionyl)-pyrrolidine-2...)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)B(O)O
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1
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0.0450n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested in vitro for inhibition of trypsin


Bioorg Med Chem Lett 6: 2913-2918 (1996)

More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50288406
PNG
(1-(2-Acetylamino-3-phenyl-propionyl)-pyrrolidine-2...)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)B(O)O
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1
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0.0450n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)

More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM109663
PNG
(US8609715, A-71)
Show SMILES NC(=N)c1ccc(OC(=O)c2ccc(o2)-c2cccc(c2)C(=O)N[C@@H](CC(O)=O)C(O)=O)cc1
Show InChI InChI=1S/C23H19N3O8/c24-20(25)12-4-6-15(7-5-12)33-23(32)18-9-8-17(34-18)13-2-1-3-14(10-13)21(29)26-16(22(30)31)11-19(27)28/h1-10,16H,11H2,(H3,24,25)(H,26,29)(H,27,28)(H,30,31)/t16-/m0/s1
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0.0540n/an/an/an/an/an/an/an/a



Ajinomoto Co., Inc.

US Patent


Assay Description
Inhibition assay using human trysin.


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM234238
PNG
(US9346821, A-6)
Show SMILES NC(=N)c1ccc2cc(OC(=O)c3ccc(CN4CCC[C@@H]4C(=O)N[C@@H](CS(O)(=O)=O)C(O)=O)o3)ccc2c1
Show InChI InChI=1/C25H26N4O9S/c26-22(27)16-4-3-15-11-17(6-5-14(15)10-16)38-25(33)21-8-7-18(37-21)12-29-9-1-2-20(29)23(30)28-19(24(31)32)13-39(34,35)36/h3-8,10-11,19-20H,1-2,9,12-13H2,(H3,26,27)(H,28,30)(H,31,32)(H,34,35,36)/t19-,20+/s2
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0.0800n/an/an/an/an/an/an/an/a



AJINOMOTO CO., INC.

US Patent


Assay Description
Using a 96 well plate (#3915, Costar), a test compound (25 μL), 400 mM Tris-HCl buffer (pH 8.0, 25 μL) and 0.5 mg/mL fluorescence enzyme su...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50289586
PNG
(3-Methyl-2'-sulfamoyl-biphenyl-4-carboxylic acid [...)
Show SMILES Cc1cc(ccc1C(=O)N[C@@H](CCCNC(N)=N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C29H40BN5O5S/c1-17-14-18(21-8-5-6-9-22(21)41(33,37)38)11-12-20(17)26(36)35-25(10-7-13-34-27(31)32)30-39-24-16-19-15-23(28(19,2)3)29(24,4)40-30/h5-6,8-9,11-12,14,19,23-25H,7,10,13,15-16H2,1-4H3,(H,35,36)(H4,31,32,34)(H2,33,37,38)/t19?,23?,24-,25+,29+/m1/s1
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0.110n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)

More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM109651
PNG
(US8609715, A-59)
Show SMILES CC(CCC(=O)N[C@@H](CC(O)=O)C(O)=O)Cc1ccc(o1)C(=O)Oc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C22H25N3O8/c1-12(2-9-18(26)25-16(21(29)30)11-19(27)28)10-15-7-8-17(32-15)22(31)33-14-5-3-13(4-6-14)20(23)24/h3-8,12,16H,2,9-11H2,1H3,(H3,23,24)(H,25,26)(H,27,28)(H,29,30)/t12?,16-/m0/s1
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0.120n/an/an/an/an/an/an/an/a



Ajinomoto Co., Inc.

US Patent


Assay Description
Inhibition assay using human trysin.


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM109630
PNG
(US8609715, B-21)
Show SMILES CC(Cc1ccc(s1)C(=O)Oc1ccc(cc1F)C(N)=N)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H22FN3O7S/c1-10(19(28)25-14(20(29)30)4-7-17(26)27)8-12-3-6-16(33-12)21(31)32-15-5-2-11(18(23)24)9-13(15)22/h2-3,5-6,9-10,14H,4,7-8H2,1H3,(H3,23,24)(H,25,28)(H,26,27)(H,29,30)/t10?,14-/m0/s1
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0.150n/an/an/an/an/an/an/an/a



Ajinomoto Co., Inc.

US Patent


Assay Description
Inhibition assay using human trysin.


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM158146
PNG
(US9024044, 74 | US9227949, 74)
Show SMILES CC(C)(Cc1ccc(s1)C(=O)Oc1ccc(cc1F)C(N)=N)C(=O)Nc1cc(O)cc(c1)C(O)=O
Show InChI InChI=1S/C24H21FN3O6S/c1-24(2,23(33)28-14-7-13(21(30)31)8-15(29)10-14)11-16-4-6-19(35-16)22(32)34-18-5-3-12(20(26)27)9-17(18)25/h3-10H,11H2,1-2H3,(H3,26,27)(H,28,33)(H,30,31)
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0.180n/an/an/an/an/an/an/an/a



AJINOMOTO CO., INC.

US Patent


Assay Description
Using a 96 well plate (#3915, Costar), a test compound (25 uL) was mixed with 20 uM fluorescence enzyme substrate (Boc-Phe-Ser-Arg-AMC, 50 uL) mixed ...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM109629
PNG
(US8609715, B-20)
Show SMILES CC(Cc1ccc(s1)C(=O)Oc1ccc(cc1F)C(N)=N)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C20H20FN3O7S/c1-9(18(27)24-13(19(28)29)8-16(25)26)6-11-3-5-15(32-11)20(30)31-14-4-2-10(17(22)23)7-12(14)21/h2-5,7,9,13H,6,8H2,1H3,(H3,22,23)(H,24,27)(H,25,26)(H,28,29)/t9?,13-/m0/s1
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0.180n/an/an/an/an/an/an/an/a



Ajinomoto Co., Inc.

US Patent


Assay Description
Inhibition assay using human trysin.


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM158146
PNG
(US9024044, 74 | US9227949, 74)
Show SMILES CC(C)(Cc1ccc(s1)C(=O)Oc1ccc(cc1F)C(N)=N)C(=O)Nc1cc(O)cc(c1)C(O)=O
Show InChI InChI=1S/C24H21FN3O6S/c1-24(2,23(33)28-14-7-13(21(30)31)8-15(29)10-14)11-16-4-6-19(35-16)22(32)34-18-5-3-12(20(26)27)9-17(18)25/h3-10H,11H2,1-2H3,(H3,26,27)(H,28,33)(H,30,31)
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0.180n/an/an/an/an/an/an/an/a



Ajinomoto Co., Inc.

US Patent


Assay Description
Using a 96 well plate (#3915, Costar), a test compound (25 μL) was mixed with 20 μM fluorescence enzyme substrate (Boc-Phe-Ser-Arg-AMC, 50 ...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM109692
PNG
(US8609715, B-49)
Show SMILES CC(CCC(=O)N[C@@H](CC(O)=O)C(O)=O)Cc1ccc(s1)C(=O)Oc1ccc(cc1F)C(N)=N
Show InChI InChI=1S/C22H24FN3O7S/c1-11(2-7-18(27)26-15(21(30)31)10-19(28)29)8-13-4-6-17(34-13)22(32)33-16-5-3-12(20(24)25)9-14(16)23/h3-6,9,11,15H,2,7-8,10H2,1H3,(H3,24,25)(H,26,27)(H,28,29)(H,30,31)/t11?,15-/m0/s1
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0.180n/an/an/an/an/an/an/an/a



Ajinomoto Co., Inc.

US Patent


Assay Description
Inhibition assay using human trysin.


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM234247
PNG
(US9346821, B-14)
Show SMILES NC(=N)c1ccc(OC(=O)c2ccc(CN3CCC[C@@H]3C(=O)N[C@@H](CS(O)(=O)=O)C(O)=O)s2)c(F)c1
Show InChI InChI=1/C21H23FN4O8S2/c22-13-8-11(18(23)24)3-5-16(13)34-21(30)17-6-4-12(35-17)9-26-7-1-2-15(26)19(27)25-14(20(28)29)10-36(31,32)33/h3-6,8,14-15H,1-2,7,9-10H2,(H3,23,24)(H,25,27)(H,28,29)(H,31,32,33)/t14-,15+/s2
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0.190n/an/an/an/an/an/an/an/a



AJINOMOTO CO., INC.

US Patent


Assay Description
Using a 96 well plate (#3915, Costar), a test compound (25 μL), 400 mM Tris-HCl buffer (pH 8.0, 25 μL) and 0.5 mg/mL fluorescence enzyme su...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM109668
PNG
(US8609715, B-25)
Show SMILES C[C@H](Cc1ccc(s1)C(=O)Oc1ccc(cc1F)C(N)=N)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C20H20FN3O7S/c1-9(18(27)24-13(19(28)29)8-16(25)26)6-11-3-5-15(32-11)20(30)31-14-4-2-10(17(22)23)7-12(14)21/h2-5,7,9,13H,6,8H2,1H3,(H3,22,23)(H,24,27)(H,25,26)(H,28,29)/t9-,13+/m1/s1
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0.190n/an/an/an/an/an/an/an/a



Ajinomoto Co., Inc.

US Patent


Assay Description
Inhibition assay using human trysin.


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM109659
PNG
(US8609715, A-67)
Show SMILES CC(Cc1coc(c1)C(=O)Oc1ccc(cc1)C(N)=N)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C20H21N3O8/c1-10(18(26)23-14(19(27)28)8-16(24)25)6-11-7-15(30-9-11)20(29)31-13-4-2-12(3-5-13)17(21)22/h2-5,7,9-10,14H,6,8H2,1H3,(H3,21,22)(H,23,26)(H,24,25)(H,27,28)/t10?,14-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Ajinomoto Co., Inc.

US Patent


Assay Description
Inhibition assay using human trysin.


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM109710
PNG
(US8609715, C-4)
Show SMILES CC(Cc1ncc(s1)C(=O)Oc1ccc(cc1F)C(N)=N)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C19H19FN4O7S/c1-8(17(27)24-11(18(28)29)6-15(25)26)4-14-23-7-13(32-14)19(30)31-12-3-2-9(16(21)22)5-10(12)20/h2-3,5,7-8,11H,4,6H2,1H3,(H3,21,22)(H,24,27)(H,25,26)(H,28,29)/t8?,11-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Ajinomoto Co., Inc.

US Patent


Assay Description
Inhibition assay using human trysin.


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM234250
PNG
(US9346821, B-20)
Show SMILES NC(=N)c1ccc(OC(=O)c2ccc(CN3CSC[C@H]3C(=O)N[C@@H](CC(O)=O)C(O)=O)s2)c(F)c1
Show InChI InChI=1/C21H21FN4O7S2/c22-12-5-10(18(23)24)1-3-15(12)33-21(32)16-4-2-11(35-16)7-26-9-34-8-14(26)19(29)25-13(20(30)31)6-17(27)28/h1-5,13-14H,6-9H2,(H3,23,24)(H,25,29)(H,27,28)(H,30,31)/t13-,14-/s2
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0.210n/an/an/an/an/an/an/an/a



AJINOMOTO CO., INC.

US Patent


Assay Description
Using a 96 well plate (#3915, Costar), a test compound (25 μL), 400 mM Tris-HCl buffer (pH 8.0, 25 μL) and 0.5 mg/mL fluorescence enzyme su...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM109684
PNG
(US8609715, B-41)
Show SMILES CC(Cc1ccc(s1)C(=O)Oc1ccc(cc1F)C(N)=N)C(=O)N[C@@H](CS(O)(=O)=O)C(O)=O
Show InChI InChI=1S/C19H20FN3O8S2/c1-9(17(24)23-13(18(25)26)8-33(28,29)30)6-11-3-5-15(32-11)19(27)31-14-4-2-10(16(21)22)7-12(14)20/h2-5,7,9,13H,6,8H2,1H3,(H3,21,22)(H,23,24)(H,25,26)(H,28,29,30)/t9?,13-/m0/s1
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0.210n/an/an/an/an/an/an/an/a



Ajinomoto Co., Inc.

US Patent


Assay Description
Inhibition assay using human trysin.


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM158140
PNG
(US9024044, 68 | US9227949, 68)
Show SMILES CC(C)(Cc1ccc(s1)C(=O)Oc1ccc(cc1F)C(N)=N)C(=O)Nc1ccc(C(O)=O)c(c1)C(O)=O
Show InChI InChI=1S/C25H22FN3O7S/c1-25(2,24(35)29-13-4-6-15(21(30)31)16(10-13)22(32)33)11-14-5-8-19(37-14)23(34)36-18-7-3-12(20(27)28)9-17(18)26/h3-10H,11H2,1-2H3,(H3,27,28)(H,29,35)(H,30,31)(H,32,33)
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0.210n/an/an/an/an/an/an/an/a



AJINOMOTO CO., INC.

US Patent


Assay Description
Using a 96 well plate (#3915, Costar), a test compound (25 uL) was mixed with 20 uM fluorescence enzyme substrate (Boc-Phe-Ser-Arg-AMC, 50 uL) mixed ...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM158140
PNG
(US9024044, 68 | US9227949, 68)
Show SMILES CC(C)(Cc1ccc(s1)C(=O)Oc1ccc(cc1F)C(N)=N)C(=O)Nc1ccc(C(O)=O)c(c1)C(O)=O
Show InChI InChI=1S/C25H22FN3O7S/c1-25(2,24(35)29-13-4-6-15(21(30)31)16(10-13)22(32)33)11-14-5-8-19(37-14)23(34)36-18-7-3-12(20(27)28)9-17(18)26/h3-10H,11H2,1-2H3,(H3,27,28)(H,29,35)(H,30,31)(H,32,33)
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0.210n/an/an/an/an/an/an/an/a



Ajinomoto Co., Inc.

US Patent


Assay Description
Using a 96 well plate (#3915, Costar), a test compound (25 μL) was mixed with 20 μM fluorescence enzyme substrate (Boc-Phe-Ser-Arg-AMC, 50 ...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM109622
PNG
(US8609715, B-8)
Show SMILES C\C(=C/c1ccc(s1)C(=O)Oc1ccc(cc1[N+]([O-])=O)C(N)=N)C(O)=O
Show InChI InChI=1S/C16H13N3O6S/c1-8(15(20)21)6-10-3-5-13(26-10)16(22)25-12-4-2-9(14(17)18)7-11(12)19(23)24/h2-7H,1H3,(H3,17,18)(H,20,21)/b8-6+
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0.220n/an/an/an/an/an/an/an/a



Ajinomoto Co., Inc.

US Patent


Assay Description
Inhibition assay using human trysin.


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM109685
PNG
(US8609715, B-42)
Show SMILES CC(Cc1ccc(s1)C(=O)Oc1ccc(cc1F)C(N)=N)C(=O)NCP(O)(O)=O
Show InChI InChI=1S/C17H19FN3O6PS/c1-9(16(22)21-8-28(24,25)26)6-11-3-5-14(29-11)17(23)27-13-4-2-10(15(19)20)7-12(13)18/h2-5,7,9H,6,8H2,1H3,(H3,19,20)(H,21,22)(H2,24,25,26)
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0.220n/an/an/an/an/an/an/an/a



Ajinomoto Co., Inc.

US Patent


Assay Description
Inhibition assay using human trysin.


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM109660
PNG
(US8609715, A-68)
Show SMILES NC(=N)c1ccc(OC(=O)c2ccc(o2)-c2ccc(cc2)C(=O)N[C@@H](CC(O)=O)C(O)=O)cc1
Show InChI InChI=1S/C23H19N3O8/c24-20(25)13-5-7-15(8-6-13)33-23(32)18-10-9-17(34-18)12-1-3-14(4-2-12)21(29)26-16(22(30)31)11-19(27)28/h1-10,16H,11H2,(H3,24,25)(H,26,29)(H,27,28)(H,30,31)/t16-/m0/s1
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0.230n/an/an/an/an/an/an/an/a



Ajinomoto Co., Inc.

US Patent


Assay Description
Inhibition assay using human trysin.


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50088657
PNG
(CHEMBL11181 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...)
Show SMILES CC(C)C[C@]1(C)Cc2cc(C)n(CC(=O)NCc3ccc(N)nc3C)c(=O)c2NC1=O
Show InChI InChI=1S/C23H31N5O3/c1-13(2)9-23(5)10-17-8-14(3)28(21(30)20(17)27-22(23)31)12-19(29)25-11-16-6-7-18(24)26-15(16)4/h6-8,13H,9-12H2,1-5H3,(H2,24,26)(H,25,29)(H,27,31)/t23-/m1/s1
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0.240n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit thrombin.


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM234266
PNG
(US9346821, B-55)
Show SMILES NC(=N)c1ccc(OC(=O)c2cc3CCN(Cc3s2)C(=O)N[C@@H](CC(O)=O)C(O)=O)c(F)c1
Show InChI InChI=1/C20H19FN4O7S/c21-11-5-10(17(22)23)1-2-13(11)32-19(30)14-6-9-3-4-25(8-15(9)33-14)20(31)24-12(18(28)29)7-16(26)27/h1-2,5-6,12H,3-4,7-8H2,(H3,22,23)(H,24,31)(H,26,27)(H,28,29)/t12-/s2
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0.240n/an/an/an/an/an/an/an/a



AJINOMOTO CO., INC.

US Patent


Assay Description
Using a 96 well plate (#3915, Costar), a test compound (25 μL), 400 mM Tris-HCl buffer (pH 8.0, 25 μL) and 0.5 mg/mL fluorescence enzyme su...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM234237
PNG
(US9346821, A-5)
Show SMILES NC(=N)c1ccc(OC(=O)c2ccc(CN3CCC[C@@H]3C(=O)N[C@@H](CS(O)(=O)=O)C(O)=O)o2)cc1
Show InChI InChI=1/C21H24N4O9S/c22-18(23)12-3-5-13(6-4-12)34-21(29)17-8-7-14(33-17)10-25-9-1-2-16(25)19(26)24-15(20(27)28)11-35(30,31)32/h3-8,15-16H,1-2,9-11H2,(H3,22,23)(H,24,26)(H,27,28)(H,30,31,32)/t15-,16+/s2
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0.240n/an/an/an/an/an/an/an/a



AJINOMOTO CO., INC.

US Patent


Assay Description
Using a 96 well plate (#3915, Costar), a test compound (25 μL), 400 mM Tris-HCl buffer (pH 8.0, 25 μL) and 0.5 mg/mL fluorescence enzyme su...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM234243
PNG
(US9346821, B-10)
Show SMILES NC(=N)c1ccc(OC(=O)c2ccc(CN3CCC[C@H]3C(=O)N[C@@H](CS(O)(=O)=O)C(O)=O)s2)c(F)c1
Show InChI InChI=1/C21H23FN4O8S2/c22-13-8-11(18(23)24)3-5-16(13)34-21(30)17-6-4-12(35-17)9-26-7-1-2-15(26)19(27)25-14(20(28)29)10-36(31,32)33/h3-6,8,14-15H,1-2,7,9-10H2,(H3,23,24)(H,25,27)(H,28,29)(H,31,32,33)/t14-,15-/s2
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0.25n/an/an/an/an/an/an/an/a



AJINOMOTO CO., INC.

US Patent


Assay Description
Using a 96 well plate (#3915, Costar), a test compound (25 μL), 400 mM Tris-HCl buffer (pH 8.0, 25 μL) and 0.5 mg/mL fluorescence enzyme su...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM109700
PNG
(US8609715, B-57)
Show SMILES NC(=N)c1ccc(OC(=O)c2ccc(s2)-c2ccc(cc2)C(=O)N[C@@H](CC(O)=O)C(O)=O)c(F)c1
Show InChI InChI=1S/C23H18FN3O7S/c24-14-9-13(20(25)26)5-6-16(14)34-23(33)18-8-7-17(35-18)11-1-3-12(4-2-11)21(30)27-15(22(31)32)10-19(28)29/h1-9,15H,10H2,(H3,25,26)(H,27,30)(H,28,29)(H,31,32)/t15-/m0/s1
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0.270n/an/an/an/an/an/an/an/a



Ajinomoto Co., Inc.

US Patent


Assay Description
Inhibition assay using human trysin.


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50088659
PNG
(CHEMBL10346 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...)
Show SMILES CC(C)CC1(CC(C)C)Cc2cc(C)n(CC(=O)NCc3ccc(N)nc3C)c(=O)c2NC1=O
Show InChI InChI=1S/C26H37N5O3/c1-15(2)10-26(11-16(3)4)12-20-9-17(5)31(24(33)23(20)30-25(26)34)14-22(32)28-13-19-7-8-21(27)29-18(19)6/h7-9,15-16H,10-14H2,1-6H3,(H2,27,29)(H,28,32)(H,30,34)
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0.270n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit thrombin.


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50071570
PNG
(8-Isobutyl-2-(4-methoxy-phenyl)-1,3-dioxo-2,3,5,8-...)
Show SMILES COc1ccc(cc1)-n1c(=O)n2C(CC(C)C)C=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCCc3ccc(cc3)C(N)=O)n2c1=O
Show InChI InChI=1S/C34H43N7O7/c1-21(2)20-25-13-16-28(41-34(47)39(33(46)40(25)41)24-11-14-26(48-3)15-12-24)31(44)38-27(6-4-5-18-35)29(42)32(45)37-19-17-22-7-9-23(10-8-22)30(36)43/h7-16,21,25,27-28H,4-6,17-20,35H2,1-3H3,(H2,36,43)(H,37,45)(H,38,44)
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0.280n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity to the trypsin enzyme


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM234246
PNG
(US9346821, B-13)
Show SMILES NC(=N)c1ccc(OC(=O)c2ccc(CN3CCC[C@@H]3C(=O)N[C@@H](CC(O)=O)C(O)=O)s2)c(F)c1
Show InChI InChI=1/C22H23FN4O7S/c23-13-8-11(19(24)25)3-5-16(13)34-22(33)17-6-4-12(35-17)10-27-7-1-2-15(27)20(30)26-14(21(31)32)9-18(28)29/h3-6,8,14-15H,1-2,7,9-10H2,(H3,24,25)(H,26,30)(H,28,29)(H,31,32)/t14-,15+/s2
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0.290n/an/an/an/an/an/an/an/a



AJINOMOTO CO., INC.

US Patent


Assay Description
Using a 96 well plate (#3915, Costar), a test compound (25 μL), 400 mM Tris-HCl buffer (pH 8.0, 25 μL) and 0.5 mg/mL fluorescence enzyme su...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM109662
PNG
(US8609715, A-70)
Show SMILES NC(=N)c1ccc(OC(=O)c2ccc(o2)-c2ccc(cc2)C(=O)NCP(O)(O)=O)cc1
Show InChI InChI=1S/C20H18N3O7P/c21-18(22)13-5-7-15(8-6-13)29-20(25)17-10-9-16(30-17)12-1-3-14(4-2-12)19(24)23-11-31(26,27)28/h1-10H,11H2,(H3,21,22)(H,23,24)(H2,26,27,28)
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0.300n/an/an/an/an/an/an/an/a



Ajinomoto Co., Inc.

US Patent


Assay Description
Inhibition assay using human trysin.


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM109673
PNG
(US8609715, B-30)
Show SMILES CC(Cc1ccc(s1)C(=O)Oc1ccc(C(N)=N)c(F)c1)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C20H20FN3O7S/c1-9(18(27)24-14(19(28)29)8-16(25)26)6-11-3-5-15(32-11)20(30)31-10-2-4-12(17(22)23)13(21)7-10/h2-5,7,9,14H,6,8H2,1H3,(H3,22,23)(H,24,27)(H,25,26)(H,28,29)/t9?,14-/m0/s1
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0.330n/an/an/an/an/an/an/an/a



Ajinomoto Co., Inc.

US Patent


Assay Description
Inhibition assay using human trysin.


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM109691
PNG
(US8609715, B-48)
Show SMILES CC(CCC(O)=O)Cc1ccc(s1)C(=O)Oc1ccc(cc1F)C(N)=N
Show InChI InChI=1S/C18H19FN2O4S/c1-10(2-7-16(22)23)8-12-4-6-15(26-12)18(24)25-14-5-3-11(17(20)21)9-13(14)19/h3-6,9-10H,2,7-8H2,1H3,(H3,20,21)(H,22,23)
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0.370n/an/an/an/an/an/an/an/a



Ajinomoto Co., Inc.

US Patent


Assay Description
Inhibition assay using human trysin.


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM234253
PNG
(US9346821, B-26)
Show SMILES CC(C)[C@H](N(C)Cc1ccc(s1)C(=O)Oc1ccc(cc1F)C(N)=N)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1/C24H29FN4O7S/c1-12(2)20(22(32)28-16(23(33)34)6-9-19(30)31)29(3)11-14-5-8-18(37-14)24(35)36-17-7-4-13(21(26)27)10-15(17)25/h4-5,7-8,10,12,16,20H,6,9,11H2,1-3H3,(H3,26,27)(H,28,32)(H,30,31)(H,33,34)/t16-,20-/s2
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0.380n/an/an/an/an/an/an/an/a



AJINOMOTO CO., INC.

US Patent


Assay Description
Using a 96 well plate (#3915, Costar), a test compound (25 μL), 400 mM Tris-HCl buffer (pH 8.0, 25 μL) and 0.5 mg/mL fluorescence enzyme su...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM109613
PNG
(US8609715, A-35)
Show SMILES CC(Cc1ccc(o1)C(=O)Oc1ccc(cc1F)C(N)=N)C(=O)N[C@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C20H20FN3O8/c1-9(18(27)24-13(19(28)29)8-16(25)26)6-11-3-5-15(31-11)20(30)32-14-4-2-10(17(22)23)7-12(14)21/h2-5,7,9,13H,6,8H2,1H3,(H3,22,23)(H,24,27)(H,25,26)(H,28,29)/t9?,13-/m1/s1
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0.380n/an/an/an/an/an/an/an/a



Ajinomoto Co., Inc.

US Patent


Assay Description
Inhibition assay using human trysin.


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM234251
PNG
(US9346821, B-21)
Show SMILES NC(=N)c1ccc(OC(=O)c2ccc(CN3CSC[C@H]3C(=O)N(CC=C)CC(O)=O)s2)c(F)c1
Show InChI InChI=1/C22H23FN4O5S2/c1-2-7-26(10-19(28)29)21(30)16-11-33-12-27(16)9-14-4-6-18(34-14)22(31)32-17-5-3-13(20(24)25)8-15(17)23/h2-6,8,16H,1,7,9-12H2,(H3,24,25)(H,28,29)/t16-/s2
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0.380n/an/an/an/an/an/an/an/a



AJINOMOTO CO., INC.

US Patent


Assay Description
Using a 96 well plate (#3915, Costar), a test compound (25 μL), 400 mM Tris-HCl buffer (pH 8.0, 25 μL) and 0.5 mg/mL fluorescence enzyme su...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM109631
PNG
(US8609715, B-22)
Show SMILES CC(Cc1ccc(s1)C(=O)Oc1ccc(cc1F)C(N)=N)C(=O)N[C@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C20H20FN3O7S/c1-9(18(27)24-13(19(28)29)8-16(25)26)6-11-3-5-15(32-11)20(30)31-14-4-2-10(17(22)23)7-12(14)21/h2-5,7,9,13H,6,8H2,1H3,(H3,22,23)(H,24,27)(H,25,26)(H,28,29)/t9?,13-/m1/s1
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0.390n/an/an/an/an/an/an/an/a



Ajinomoto Co., Inc.

US Patent


Assay Description
Inhibition assay using human trysin.


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM109667
PNG
(US8609715, C-2)
Show SMILES C\C(=C/c1nc(cs1)C(=O)Oc1ccc(cc1)C(N)=N)C(=O)N(CCCO)CC(O)=O
Show InChI InChI=1S/C20H22N4O6S/c1-12(19(28)24(7-2-8-25)10-17(26)27)9-16-23-15(11-31-16)20(29)30-14-5-3-13(4-6-14)18(21)22/h3-6,9,11,25H,2,7-8,10H2,1H3,(H3,21,22)(H,26,27)/b12-9+
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0.390n/an/an/an/an/an/an/an/a



Ajinomoto Co., Inc.

US Patent


Assay Description
Inhibition assay using human trysin.


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM109705
PNG
(US8609715, B-62)
Show SMILES NC(=N)c1ccc(OC(=O)c2ccc(CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)s2)c(F)c1
Show InChI InChI=1S/C20H20FN3O7S/c21-12-9-10(18(22)23)1-5-14(12)31-20(30)15-6-2-11(32-15)3-7-16(25)24-13(19(28)29)4-8-17(26)27/h1-2,5-6,9,13H,3-4,7-8H2,(H3,22,23)(H,24,25)(H,26,27)(H,28,29)/t13-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Ajinomoto Co., Inc.

US Patent


Assay Description
Inhibition assay using human trysin.


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM234269
PNG
(US9346821, B-60)
Show SMILES NC(=N)c1ccc(OC(=O)c2ccc(CN3CCC[C@@H]3C(=O)N(CCC(O)=O)CC(O)=O)s2)c(F)c1
Show InChI InChI=1/C23H25FN4O7S/c24-15-10-13(21(25)26)3-5-17(15)35-23(34)18-6-4-14(36-18)11-27-8-1-2-16(27)22(33)28(12-20(31)32)9-7-19(29)30/h3-6,10,16H,1-2,7-9,11-12H2,(H3,25,26)(H,29,30)(H,31,32)/t16-/s2
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0.420n/an/an/an/an/an/an/an/a



AJINOMOTO CO., INC.

US Patent


Assay Description
Using a 96 well plate (#3915, Costar), a test compound (25 μL), 400 mM Tris-HCl buffer (pH 8.0, 25 μL) and 0.5 mg/mL fluorescence enzyme su...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM158075
PNG
(US9024044, 3 | US9227949, 3)
Show SMILES CC(C)(Cc1ccc(s1)C(=O)Oc1ccc(cc1F)C(N)=N)C(=O)NCC(O)=O
Show InChI InChI=1S/C19H20FN3O5S/c1-19(2,18(27)23-9-15(24)25)8-11-4-6-14(29-11)17(26)28-13-5-3-10(16(21)22)7-12(13)20/h3-7H,8-9H2,1-2H3,(H3,21,22)(H,23,27)(H,24,25)
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0.420n/an/an/an/an/an/an/an/a



Ajinomoto Co., Inc.

US Patent


Assay Description
Using a 96 well plate (#3915, Costar), a test compound (25 μL) was mixed with 20 μM fluorescence enzyme substrate (Boc-Phe-Ser-Arg-AMC, 50 ...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM158075
PNG
(US9024044, 3 | US9227949, 3)
Show SMILES CC(C)(Cc1ccc(s1)C(=O)Oc1ccc(cc1F)C(N)=N)C(=O)NCC(O)=O
Show InChI InChI=1S/C19H20FN3O5S/c1-19(2,18(27)23-9-15(24)25)8-11-4-6-14(29-11)17(26)28-13-5-3-10(16(21)22)7-12(13)20/h3-7H,8-9H2,1-2H3,(H3,21,22)(H,23,27)(H,24,25)
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0.420n/an/an/an/an/an/an/an/a



AJINOMOTO CO., INC.

US Patent


Assay Description
Using a 96 well plate (#3915, Costar), a test compound (25 uL) was mixed with 20 uM fluorescence enzyme substrate (Boc-Phe-Ser-Arg-AMC, 50 uL) mixed ...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50071571
PNG
(8-Isobutyl-2-(3-methyl-butyl)-1,3-dioxo-2,3,5,8-te...)
Show SMILES CC(C)CCn1c(=O)n2C(CC(C)C)C=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCCc3ccc(cc3)C(N)=O)n2c1=O
Show InChI InChI=1S/C32H47N7O6/c1-20(2)15-18-37-31(44)38-24(19-21(3)4)12-13-26(39(38)32(37)45)29(42)36-25(7-5-6-16-33)27(40)30(43)35-17-14-22-8-10-23(11-9-22)28(34)41/h8-13,20-21,24-26H,5-7,14-19,33H2,1-4H3,(H2,34,41)(H,35,43)(H,36,42)
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0.430n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity to the trypsin enzyme


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM109671
PNG
(US8609715, B-28)
Show SMILES CCC[C@H](Cc1ccc(s1)C(=O)Oc1ccc(cc1F)C(N)=N)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C22H24FN3O7S/c1-2-3-12(20(29)26-15(21(30)31)10-18(27)28)8-13-5-7-17(34-13)22(32)33-16-6-4-11(19(24)25)9-14(16)23/h4-7,9,12,15H,2-3,8,10H2,1H3,(H3,24,25)(H,26,29)(H,27,28)(H,30,31)/t12-,15+/m1/s1
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0.430n/an/an/an/an/an/an/an/a



Ajinomoto Co., Inc.

US Patent


Assay Description
Inhibition assay using human trysin.


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM234267
PNG
(US9346821, B-56)
Show SMILES NC(=N)c1ccc(OC(=O)c2ccc(CCC(=O)N(CC=C)CC(=O)N[C@@H](CC(O)=O)C(O)=O)s2)c(F)c1
Show InChI InChI=1/C24H25FN4O8S/c1-2-9-29(12-19(30)28-16(23(34)35)11-21(32)33)20(31)8-5-14-4-7-18(38-14)24(36)37-17-6-3-13(22(26)27)10-15(17)25/h2-4,6-7,10,16H,1,5,8-9,11-12H2,(H3,26,27)(H,28,30)(H,32,33)(H,34,35)/t16-/s2
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0.430n/an/an/an/an/an/an/an/a



AJINOMOTO CO., INC.

US Patent


Assay Description
Using a 96 well plate (#3915, Costar), a test compound (25 μL), 400 mM Tris-HCl buffer (pH 8.0, 25 μL) and 0.5 mg/mL fluorescence enzyme su...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM234252
PNG
(US9346821, B-23)
Show SMILES CC(C)[C@H](N(C)Cc1ccc(s1)C(=O)Oc1ccc(cc1F)C(N)=N)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1/C23H27FN4O7S/c1-11(2)19(21(31)27-15(22(32)33)9-18(29)30)28(3)10-13-5-7-17(36-13)23(34)35-16-6-4-12(20(25)26)8-14(16)24/h4-8,11,15,19H,9-10H2,1-3H3,(H3,25,26)(H,27,31)(H,29,30)(H,32,33)/t15-,19-/s2
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0.440n/an/an/an/an/an/an/an/a



AJINOMOTO CO., INC.

US Patent


Assay Description
Using a 96 well plate (#3915, Costar), a test compound (25 μL), 400 mM Tris-HCl buffer (pH 8.0, 25 μL) and 0.5 mg/mL fluorescence enzyme su...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM109658
PNG
(US8609715, A-66)
Show SMILES CC(Cc1cc(co1)C(=O)Oc1ccc(cc1F)C(N)=N)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C20H20FN3O8/c1-9(18(27)24-14(19(28)29)7-16(25)26)4-12-5-11(8-31-12)20(30)32-15-3-2-10(17(22)23)6-13(15)21/h2-3,5-6,8-9,14H,4,7H2,1H3,(H3,22,23)(H,24,27)(H,25,26)(H,28,29)/t9?,14-/m0/s1
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0.440n/an/an/an/an/an/an/an/a



Ajinomoto Co., Inc.

US Patent


Assay Description
Inhibition assay using human trysin.


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM109583
PNG
(US8609715, A-2)
Show SMILES C\C(=C/c1ccc(o1)C(=O)Oc1ccc(cc1)C(N)=N)C(=O)NCC(O)=O
Show InChI InChI=1S/C18H17N3O6/c1-10(17(24)21-9-15(22)23)8-13-6-7-14(26-13)18(25)27-12-4-2-11(3-5-12)16(19)20/h2-8H,9H2,1H3,(H3,19,20)(H,21,24)(H,22,23)/b10-8+
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0.440n/an/an/an/an/an/an/an/a



Ajinomoto Co., Inc.

US Patent


Assay Description
Inhibition assay using human trysin.


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM109689
PNG
(US8609715, B-46)
Show SMILES NC(=N)c1ccc(OC(=O)c2ccc(CCC(=O)NCP(O)(O)=O)s2)c(F)c1
Show InChI InChI=1S/C16H17FN3O6PS/c17-11-7-9(15(18)19)1-4-12(11)26-16(22)13-5-2-10(28-13)3-6-14(21)20-8-27(23,24)25/h1-2,4-5,7H,3,6,8H2,(H3,18,19)(H,20,21)(H2,23,24,25)
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0.440n/an/an/an/an/an/an/an/a



Ajinomoto Co., Inc.

US Patent


Assay Description
Inhibition assay using human trysin.


Citation and Details
More data for this
Ligand-Target Pair
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