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Compile Data Set for Download or QSAR

Found 511 hits Enz. Inhib. hit(s) with Target = 'Trypsin II' AND taxid = 9913   
Target
(Institution)
LigandTarget
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 II


(Homo sapiens (human))
BDBM50131780
PNG
((1-Benzhydryl-2-{2-[(5-carbamimidoyl-thiophen-2-yl...)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NCC(O)=O)C(c2ccccc2)c2ccccc2)s1
Show InChI InChI=1S/C28H31N5O4S/c29-26(30)22-14-13-20(38-22)16-32-27(36)21-12-7-15-33(21)28(37)25(31-17-23(34)35)24(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-14,21,24-25,31H,7,12,15-17H2,(H3,29,30)(H,32,36)(H,34,35)/t21-,25+/m0/s1
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0.300n/an/an/an/an/an/an/an/a



LG Life Sciences Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition constant (Ki) against human human trypsin was determined


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


(Homo sapiens (human))
BDBM50172845
PNG
((2-{2-[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-o...)
Show SMILES OC(=O)CN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12
Show InChI InChI=1S/C24H26ClN7O3/c25-17-4-5-19(32-15-26-14-29-32)16(11-17)12-21-30-23-20(35-21)7-9-28-24(23)27-8-6-18-3-1-2-10-31(18)13-22(33)34/h4-5,7,9,11,14-15,18H,1-3,6,8,10,12-13H2,(H,27,28)(H,33,34)
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0.700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against trypsin


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


(Homo sapiens (human))
BDBM50172841
PNG
((2-{2-[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-o...)
Show SMILES CCOC(=O)CN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12
Show InChI InChI=1S/C26H30ClN7O3/c1-2-36-24(35)15-33-12-4-3-5-20(33)8-10-29-26-25-22(9-11-30-26)37-23(32-25)14-18-13-19(27)6-7-21(18)34-17-28-16-31-34/h6-7,9,11,13,16-17,20H,2-5,8,10,12,14-15H2,1H3,(H,29,30)
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1.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against trypsin


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


(Homo sapiens (human))
BDBM50172829
PNG
(CHEMBL198735 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...)
Show SMILES FC(F)(CNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)C1CCCCN1
Show InChI InChI=1S/C22H22ClF2N7O/c23-15-4-5-16(32-13-26-12-30-32)14(9-15)10-19-31-20-17(33-19)6-8-28-21(20)29-11-22(24,25)18-3-1-2-7-27-18/h4-6,8-9,12-13,18,27H,1-3,7,10-11H2,(H,28,29)
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1.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against trypsin


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


(Homo sapiens (human))
BDBM50172831
PNG
(CHEMBL198978 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...)
Show SMILES Clc1ccc(c(Cc2nc3c(NCCC4CCCCN4Cc4ccccc4)nccc3o2)c1)-n1cncn1
Show InChI InChI=1S/C29H30ClN7O/c30-23-9-10-25(37-20-31-19-34-37)22(16-23)17-27-35-28-26(38-27)12-14-33-29(28)32-13-11-24-8-4-5-15-36(24)18-21-6-2-1-3-7-21/h1-3,6-7,9-10,12,14,16,19-20,24H,4-5,8,11,13,15,17-18H2,(H,32,33)
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1.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against trypsin


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


(Homo sapiens (human))
BDBM50172826
PNG
(CHEMBL426101 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...)
Show SMILES Clc1ccc(c(Cc2nc3c(NCCC4CCCCN4)nccc3o2)c1)-n1cncn1
Show InChI InChI=1S/C22H24ClN7O/c23-16-4-5-18(30-14-24-13-28-30)15(11-16)12-20-29-21-19(31-20)7-10-27-22(21)26-9-6-17-3-1-2-8-25-17/h4-5,7,10-11,13-14,17,25H,1-3,6,8-9,12H2,(H,26,27)
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1.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against trypsin


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


(Homo sapiens (human))
BDBM50172832
PNG
(2-(2-{2-[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)...)
Show SMILES OCCN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12
Show InChI InChI=1S/C24H28ClN7O2/c25-18-4-5-20(32-16-26-15-29-32)17(13-18)14-22-30-23-21(34-22)7-9-28-24(23)27-8-6-19-3-1-2-10-31(19)11-12-33/h4-5,7,9,13,15-16,19,33H,1-3,6,8,10-12,14H2,(H,27,28)
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1.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against trypsin


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


(Homo sapiens (human))
BDBM50110387
PNG
(4-{2-[(S)-5-((S)-2,3-Dihydro-benzofuran-5-sulfonyl...)
Show SMILES NC(=N)N1CCC(CC(=O)[C@@H]2Cc3cccc4CC[C@H](NS(=O)(=O)c5ccc6OCCc6c5)C(=O)N2c34)CC1
Show InChI InChI=1S/C28H33N5O5S/c29-28(30)32-11-8-17(9-12-32)14-24(34)23-16-20-3-1-2-18-4-6-22(27(35)33(23)26(18)20)31-39(36,37)21-5-7-25-19(15-21)10-13-38-25/h1-3,5,7,15,17,22-23,31H,4,6,8-14,16H2,(H3,29,30)/t22-,23-/m0/s1
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2.5n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against trypsin determined in Vitro


Bioorg Med Chem Lett 12: 743-8 (2002)

More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50172830
PNG
(CHEMBL370396 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...)
Show SMILES FC(F)CN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12
Show InChI InChI=1S/C24H26ClF2N7O/c25-17-4-5-19(34-15-28-14-31-34)16(11-17)12-22-32-23-20(35-22)7-9-30-24(23)29-8-6-18-3-1-2-10-33(18)13-21(26)27/h4-5,7,9,11,14-15,18,21H,1-3,6,8,10,12-13H2,(H,29,30)
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2.90n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against trypsin


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


(Homo sapiens (human))
BDBM50110389
PNG
(4-{3-[(S)-3-(2,3-Dihydro-benzofuran-5-sulfonylamin...)
Show SMILES NC(=N)c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccc4OCCc4c3)C2=O)cc1
Show InChI InChI=1S/C24H28N4O5S/c25-23(26)17-6-4-16(5-7-17)13-19(29)15-28-11-2-1-3-21(24(28)30)27-34(31,32)20-8-9-22-18(14-20)10-12-33-22/h4-9,14,21,27H,1-3,10-13,15H2,(H3,25,26)/t21-/m0/s1
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3.20n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against trypsin determined in Vitro


Bioorg Med Chem Lett 12: 743-8 (2002)

More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50097624
PNG
(3-(3-Carbamimidoyl-phenyl)-3H-[1,2,3]triazole-4-ca...)
Show SMILES NC(=N)c1cccc(c1)-n1nncc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C22H19N7O3S/c23-21(24)15-4-3-5-17(12-15)29-19(13-26-28-29)22(30)27-16-10-8-14(9-11-16)18-6-1-2-7-20(18)33(25,31)32/h1-13H,(H3,23,24)(H,27,30)(H2,25,31,32)
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3.40n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity towards human trypsin


Bioorg Med Chem Lett 11: 641-5 (2001)

More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50096100
PNG
(2-(3-Carbamimidoyl-phenyl)-5-trifluoromethyl-2H-py...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2cccc(c2)C(N)=N)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C25H19F4N5O3S/c1-38(36,37)21-8-3-2-7-17(21)14-9-10-19(18(26)12-14)32-24(35)20-13-22(25(27,28)29)33-34(20)16-6-4-5-15(11-16)23(30)31/h2-13H,1H3,(H3,30,31)(H,32,35)
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3.40n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro activity against human trypsin.


J Med Chem 44: 566-78 (2001)

More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50096111
PNG
(2-(3-Carbamimidoyl-phenyl)-5-trifluoromethyl-2H-py...)
Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C24H19F3N6O3S/c25-24(26,27)21-13-19(33(32-21)17-5-3-4-15(12-17)22(28)29)23(34)31-16-10-8-14(9-11-16)18-6-1-2-7-20(18)37(30,35)36/h1-13H,(H3,28,29)(H,31,34)(H2,30,35,36)
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3.90n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro activity against human trypsin.


J Med Chem 44: 566-78 (2001)

More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50096097
PNG
(2-(3-Carbamimidoyl-phenyl)-5-trifluoromethyl-2H-py...)
Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1ccc(cc1F)-c1ccccc1S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C24H18F4N6O3S/c25-17-11-13(16-6-1-2-7-20(16)38(31,36)37)8-9-18(17)32-23(35)19-12-21(24(26,27)28)33-34(19)15-5-3-4-14(10-15)22(29)30/h1-12H,(H3,29,30)(H,32,35)(H2,31,36,37)
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4n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro activity against human trypsin.


J Med Chem 44: 566-78 (2001)

More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50096110
PNG
(2-(3-Carbamimidoyl-phenyl)-5-trifluoromethyl-2H-py...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2cccc(c2)C(N)=N)C(F)(F)F)cc1
Show InChI InChI=1S/C25H20F3N5O3S/c1-37(35,36)21-8-3-2-7-19(21)15-9-11-17(12-10-15)31-24(34)20-14-22(25(26,27)28)32-33(20)18-6-4-5-16(13-18)23(29)30/h2-14H,1H3,(H3,29,30)(H,31,34)
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4.30n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro activity against human trypsin.


J Med Chem 44: 566-78 (2001)

More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50096099
PNG
(2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2F)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H21FN6O3S/c1-14-11-21(31(30-14)17-6-4-5-16(12-17)23(26)27)24(32)29-20-10-9-15(13-19(20)25)18-7-2-3-8-22(18)35(28,33)34/h2-13H,1H3,(H3,26,27)(H,29,32)(H2,28,33,34)
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4.60n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro activity against human trypsin.


J Med Chem 44: 566-78 (2001)

More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50110393
PNG
(5-{3-[(S)-3-(2,3-Dihydro-benzofuran-5-sulfonylamin...)
Show SMILES NC(=N)c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccc4OCCc4c3)C2=O)s1
Show InChI InChI=1S/C22H26N4O5S2/c23-21(24)20-7-4-16(32-20)12-15(27)13-26-9-2-1-3-18(22(26)28)25-33(29,30)17-5-6-19-14(11-17)8-10-31-19/h4-7,11,18,25H,1-3,8-10,12-13H2,(H3,23,24)/t18-/m0/s1
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5.90n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against trypsin determined in Vitro


Bioorg Med Chem Lett 12: 743-8 (2002)

More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50097626
PNG
(1-(3-Carbamimidoyl-phenyl)-1H-tetrazole-5-carboxyl...)
Show SMILES NC(=N)c1cccc(c1)-n1nnnc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C21H18N8O3S/c22-19(23)14-4-3-5-16(12-14)29-20(26-27-28-29)21(30)25-15-10-8-13(9-11-15)17-6-1-2-7-18(17)33(24,31)32/h1-12H,(H3,22,23)(H,25,30)(H2,24,31,32)
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6.40n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity towards human trypsin


Bioorg Med Chem Lett 11: 641-5 (2001)

More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50172847
PNG
(CHEMBL194670 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...)
Show SMILES FC(F)(F)CN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12
Show InChI InChI=1S/C24H25ClF3N7O/c25-17-4-5-19(35-15-29-14-32-35)16(11-17)12-21-33-22-20(36-21)7-9-31-23(22)30-8-6-18-3-1-2-10-34(18)13-24(26,27)28/h4-5,7,9,11,14-15,18H,1-3,6,8,10,12-13H2,(H,30,31)
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6.90n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against trypsin


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


(Homo sapiens (human))
BDBM50110374
PNG
(4-{3-[(S)-3-(2,3-Dihydro-benzofuran-5-sulfonylamin...)
Show SMILES NC(=N)c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccc4OCCc4c3)C2=O)c(F)c1
Show InChI InChI=1S/C24H27FN4O5S/c25-20-13-17(23(26)27)5-4-15(20)11-18(30)14-29-9-2-1-3-21(24(29)31)28-35(32,33)19-6-7-22-16(12-19)8-10-34-22/h4-7,12-13,21,28H,1-3,8-11,14H2,(H3,26,27)/t21-/m0/s1
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7.60n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against trypsin determined in Vitro


Bioorg Med Chem Lett 12: 743-8 (2002)

More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50110391
PNG
(4-[3-((S)-3-Benzenesulfonylamino-2-oxo-azepan-1-yl...)
Show SMILES NC(=N)c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccccc3)C2=O)cc1
Show InChI InChI=1S/C22H26N4O4S/c23-21(24)17-11-9-16(10-12-17)14-18(27)15-26-13-5-4-8-20(22(26)28)25-31(29,30)19-6-2-1-3-7-19/h1-3,6-7,9-12,20,25H,4-5,8,13-15H2,(H3,23,24)/t20-/m0/s1
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8.30n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against trypsin determined in Vitro


Bioorg Med Chem Lett 12: 743-8 (2002)

More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50096090
PNG
(5-Butyl-2-(3-carbamimidoyl-phenyl)-2H-pyrazole-3-c...)
Show SMILES CCCCc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C27H28N6O3S/c1-2-3-8-21-17-24(33(32-21)22-9-6-7-19(16-22)26(28)29)27(34)31-20-14-12-18(13-15-20)23-10-4-5-11-25(23)37(30,35)36/h4-7,9-17H,2-3,8H2,1H3,(H3,28,29)(H,31,34)(H2,30,35,36)
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11n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro activity against human trypsin.


J Med Chem 44: 566-78 (2001)

More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50110392
PNG
(4-{3-[(S)-3-(3,4-Dimethoxy-benzenesulfonylamino)-2...)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)N[C@H]1CCCCN(CC(=O)Cc2ccc(cc2)C(N)=N)C1=O
Show InChI InChI=1S/C24H30N4O6S/c1-33-21-11-10-19(14-22(21)34-2)35(31,32)27-20-5-3-4-12-28(24(20)30)15-18(29)13-16-6-8-17(9-7-16)23(25)26/h6-11,14,20,27H,3-5,12-13,15H2,1-2H3,(H3,25,26)/t20-/m0/s1
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11.6n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against trypsin determined in Vitro


Bioorg Med Chem Lett 12: 743-8 (2002)

More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50110375
PNG
(4-{3-[(S)-3-(Naphthalene-2-sulfonylamino)-2-oxo-az...)
Show SMILES NC(=N)c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C2=O)cc1
Show InChI InChI=1S/C26H28N4O4S/c27-25(28)20-10-8-18(9-11-20)15-22(31)17-30-14-4-3-7-24(26(30)32)29-35(33,34)23-13-12-19-5-1-2-6-21(19)16-23/h1-2,5-6,8-13,16,24,29H,3-4,7,14-15,17H2,(H3,27,28)/t24-/m0/s1
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12.3n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against trypsin determined in Vitro


Bioorg Med Chem Lett 12: 743-8 (2002)

More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50096091
PNG
(2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(C)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C25H23N5O3S/c1-16-14-22(30(29-16)20-7-5-6-18(15-20)24(26)27)25(31)28-19-12-10-17(11-13-19)21-8-3-4-9-23(21)34(2,32)33/h3-15H,1-2H3,(H3,26,27)(H,28,31)
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13n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro activity against human trypsin.


J Med Chem 44: 566-78 (2001)

More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50096095
PNG
(2-(3-Carbamimidoyl-phenyl)-2H-pyrazole-3-carboxyli...)
Show SMILES NC(=N)c1cccc(c1)-n1nccc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C23H20N6O3S/c24-22(25)16-4-3-5-18(14-16)29-20(12-13-27-29)23(30)28-17-10-8-15(9-11-17)19-6-1-2-7-21(19)33(26,31)32/h1-14H,(H3,24,25)(H,28,30)(H2,26,31,32)
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15n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro activity against human trypsin.


J Med Chem 44: 566-78 (2001)

More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50096095
PNG
(2-(3-Carbamimidoyl-phenyl)-2H-pyrazole-3-carboxyli...)
Show SMILES NC(=N)c1cccc(c1)-n1nccc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C23H20N6O3S/c24-22(25)16-4-3-5-18(14-16)29-20(12-13-27-29)23(30)28-17-10-8-15(9-11-17)19-6-1-2-7-21(19)33(26,31)32/h1-14H,(H3,24,25)(H,28,30)(H2,26,31,32)
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15n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity towards human trypsin


Bioorg Med Chem Lett 11: 641-5 (2001)

More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50096085
PNG
(2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2Cl)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H21ClN6O3S/c1-14-11-21(31(30-14)17-6-4-5-16(12-17)23(26)27)24(32)29-20-10-9-15(13-19(20)25)18-7-2-3-8-22(18)35(28,33)34/h2-13H,1H3,(H3,26,27)(H,29,32)(H2,28,33,34)
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15n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro activity against human trypsin.


J Med Chem 44: 566-78 (2001)

More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM12751
PNG
(1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamo...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H22N6O3S/c1-15-13-21(30(29-15)19-6-4-5-17(14-19)23(25)26)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(27,32)33/h2-14H,1H3,(H3,25,26)(H,28,31)(H2,27,32,33)
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16n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity towards human trypsin


Bioorg Med Chem Lett 11: 641-5 (2001)

More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM12751
PNG
(1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamo...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H22N6O3S/c1-15-13-21(30(29-15)19-6-4-5-17(14-19)23(25)26)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(27,32)33/h2-14H,1H3,(H3,25,26)(H,28,31)(H2,27,32,33)
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16n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro activity against human trypsin.


J Med Chem 44: 566-78 (2001)

More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50172853
PNG
(CHEMBL439678 | [2-(3-Chloro-benzyl)-oxazolo[4,5-c]...)
Show SMILES Clc1cccc(Cc2nc3c(NCCC4CCCCN4)nccc3o2)c1
Show InChI InChI=1S/C20H23ClN4O/c21-15-5-3-4-14(12-15)13-18-25-19-17(26-18)8-11-24-20(19)23-10-7-16-6-1-2-9-22-16/h3-5,8,11-12,16,22H,1-2,6-7,9-10,13H2,(H,23,24)
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16n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against trypsin


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


(Homo sapiens (human))
BDBM50110394
PNG
(P1 argininal derivative | [amino({[(4S)-4-carboxy-...)
Show SMILES COC(=O)c1ccccc1CS(=O)(=O)N[C@H]1CCCCN(CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(O)=O)C1=O
Show InChI InChI=1S/C23H34N6O8S/c1-37-22(34)16-8-3-2-7-15(16)14-38(35,36)28-17-9-4-5-12-29(20(17)31)13-19(30)27-18(21(32)33)10-6-11-26-23(24)25/h2-3,7-8,17-18,28H,4-6,9-14H2,1H3,(H,27,30)(H,32,33)(H4,24,25,26)/p+1/t17-,18-/m0/s1
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16n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against trypsin determined in Vitro


Bioorg Med Chem Lett 12: 743-8 (2002)

More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50096098
PNG
(2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2Br)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H21BrN6O3S/c1-14-11-21(31(30-14)17-6-4-5-16(12-17)23(26)27)24(32)29-20-10-9-15(13-19(20)25)18-7-2-3-8-22(18)35(28,33)34/h2-13H,1H3,(H3,26,27)(H,29,32)(H2,28,33,34)
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17n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro activity against human trypsin.


J Med Chem 44: 566-78 (2001)

More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50172835
PNG
((2,2-Difluoro-2-piperidin-2-yl-ethyl)-[2-(2-tetraz...)
Show SMILES FC(F)(CNc1nccc2oc(Cc3ccccc3-n3cnnn3)nc12)C1CCCCN1
Show InChI InChI=1S/C21H22F2N8O/c22-21(23,17-7-3-4-9-24-17)12-26-20-19-16(8-10-25-20)32-18(28-19)11-14-5-1-2-6-15(14)31-13-27-29-30-31/h1-2,5-6,8,10,13,17,24H,3-4,7,9,11-12H2,(H,25,26)
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17n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against trypsin


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


(Homo sapiens (human))
BDBM50110382
PNG
(P1 argininal derivative | [amino({[(4S)-4-carboxy-...)
Show SMILES NC(=[NH2+])NCCC[C@H](NC(=O)CN1CCCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O)C(O)=O
Show InChI InChI=1S/C21H32N6O6S/c22-21(23)24-11-6-10-17(20(30)31)25-18(28)13-27-12-5-4-9-16(19(27)29)26-34(32,33)14-15-7-2-1-3-8-15/h1-3,7-8,16-17,26H,4-6,9-14H2,(H,25,28)(H,30,31)(H4,22,23,24)/p+1/t16-,17-/m0/s1
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18n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against trypsin determined in Vitro


Bioorg Med Chem Lett 12: 743-8 (2002)

More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50072442
PNG
(CHEMBL320269 | {(3-Carbamimidoyl-phenyl)-[2-(2'-su...)
Show SMILES COC(=O)CN(CCOc1ccc(cc1)-c1ccccc1S(N)(=O)=O)c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H26N4O5S/c1-32-23(29)16-28(19-6-4-5-18(15-19)24(25)26)13-14-33-20-11-9-17(10-12-20)21-7-2-3-8-22(21)34(27,30)31/h2-12,15H,13-14,16H2,1H3,(H3,25,26)(H2,27,30,31)
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19n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of serine protease trypsin enzyme.


Bioorg Med Chem Lett 8: 3143-8 (1999)

More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50110379
PNG
(4-{3-[(S)-3-(2,3-Dihydro-benzofuran-5-sulfonylamin...)
Show SMILES NC(=N)c1ccc(CC(=O)CN2c3ccccc3CC[C@H](NS(=O)(=O)c3ccc4OCCc4c3)C2=O)cc1
Show InChI InChI=1S/C28H28N4O5S/c29-27(30)20-7-5-18(6-8-20)15-22(33)17-32-25-4-2-1-3-19(25)9-11-24(28(32)34)31-38(35,36)23-10-12-26-21(16-23)13-14-37-26/h1-8,10,12,16,24,31H,9,11,13-15,17H2,(H3,29,30)/t24-/m0/s1
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19.5n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against trypsin determined in Vitro


Bioorg Med Chem Lett 12: 743-8 (2002)

More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50096105
PNG
(2-(3-Carbamimidoyl-phenyl)-5-trifluoromethyl-2H-py...)
Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1ncc(cn1)-c1ccccc1S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C22H17F3N8O3S/c23-22(24,25)18-9-16(33(32-18)14-5-3-4-12(8-14)19(26)27)20(34)31-21-29-10-13(11-30-21)15-6-1-2-7-17(15)37(28,35)36/h1-11H,(H3,26,27)(H2,28,35,36)(H,29,30,31,34)
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20n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro activity against human trypsin.


J Med Chem 44: 566-78 (2001)

More data for this
Ligand-Target Pair
Trypsin II


(Bos taurus)
BDBM50060055
PNG
(4-[3-(3-Carbamimidoyl-phenyl)-2-(naphthalene-2-sul...)
Show SMILES COC(=O)N1CCN(CC1)C(=O)C(Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C26H29N5O5S/c1-36-26(33)31-13-11-30(12-14-31)25(32)23(16-18-5-4-8-21(15-18)24(27)28)29-37(34,35)22-10-9-19-6-2-3-7-20(19)17-22/h2-10,15,17,23,29H,11-14,16H2,1H3,(H3,27,28)
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20n/an/an/an/an/an/an/an/a



Klinikum der Friedrich-Schiller-Universit£t Jena

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin


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


(Homo sapiens (human))
BDBM50087533
PNG
(3-(3-Carbamimidoyl-phenyl)-isoxazole-4-carboxylic ...)
Show SMILES NC(=N)c1cccc(c1)-c1nocc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C23H19N5O4S/c24-22(25)16-5-3-4-15(12-16)21-19(13-32-28-21)23(29)27-17-10-8-14(9-11-17)18-6-1-2-7-20(18)33(26,30)31/h1-13H,(H3,24,25)(H,27,29)(H2,26,30,31)
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21n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro activity against human trypsin.


J Med Chem 44: 566-78 (2001)

More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50087533
PNG
(3-(3-Carbamimidoyl-phenyl)-isoxazole-4-carboxylic ...)
Show SMILES NC(=N)c1cccc(c1)-c1nocc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C23H19N5O4S/c24-22(25)16-5-3-4-15(12-16)21-19(13-32-28-21)23(29)27-17-10-8-14(9-11-17)18-6-1-2-7-20(18)33(26,30)31/h1-13H,(H3,24,25)(H,27,29)(H2,26,30,31)
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21n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity towards human trypsin


Bioorg Med Chem Lett 11: 641-5 (2001)

More data for this
Ligand-Target Pair
Trypsin II


(Bos taurus)
BDBM50060016
PNG
(4-[3-(3-Carbamimidoyl-phenyl)-2-(naphthalene-2-sul...)
Show SMILES CCOC(=O)N1CCN(CC1)C(=O)C(Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C27H31N5O5S/c1-2-37-27(34)32-14-12-31(13-15-32)26(33)24(17-19-6-5-9-22(16-19)25(28)29)30-38(35,36)23-11-10-20-7-3-4-8-21(20)18-23/h3-11,16,18,24,30H,2,12-15,17H2,1H3,(H3,28,29)
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22n/an/an/an/an/an/an/an/a



Klinikum der Friedrich-Schiller-Universit£t Jena

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin


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


(Homo sapiens (human))
BDBM50172848
PNG
((2-Piperidin-2-yl-ethyl)-[2-(2-tetrazol-1-yl-benzy...)
Show SMILES C(CC1CCCCN1)Nc1nccc2oc(Cc3ccccc3-n3cnnn3)nc12
Show InChI InChI=1S/C21H24N8O/c1-2-7-17(29-14-25-27-28-29)15(5-1)13-19-26-20-18(30-19)9-12-24-21(20)23-11-8-16-6-3-4-10-22-16/h1-2,5,7,9,12,14,16,22H,3-4,6,8,10-11,13H2,(H,23,24)
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23n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against trypsin


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


(Homo sapiens (human))
BDBM50097621
PNG
(1-(3-Carbamimidoyl-phenyl)-1H-imidazole-2-carboxyl...)
Show SMILES NC(=N)c1cccc(c1)-n1ccnc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C23H20N6O3S/c24-21(25)16-4-3-5-18(14-16)29-13-12-27-22(29)23(30)28-17-10-8-15(9-11-17)19-6-1-2-7-20(19)33(26,31)32/h1-14H,(H3,24,25)(H,28,30)(H2,26,31,32)
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26n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity towards human trypsin


Bioorg Med Chem Lett 11: 641-5 (2001)

More data for this
Ligand-Target Pair
Trypsin II


(Bos taurus)
BDBM50060047
PNG
(3-[2-(Naphthalene-2-sulfonylamino)-3-oxo-3-(4-phen...)
Show SMILES NC(=N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(CC2)c2ccccc2)c1
Show InChI InChI=1S/C30H31N5O3S/c31-29(32)25-10-6-7-22(19-25)20-28(30(36)35-17-15-34(16-18-35)26-11-2-1-3-12-26)33-39(37,38)27-14-13-23-8-4-5-9-24(23)21-27/h1-14,19,21,28,33H,15-18,20H2,(H3,31,32)
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27n/an/an/an/an/an/an/an/a



Klinikum der Friedrich-Schiller-Universit£t Jena

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin


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


(Homo sapiens (human))
BDBM50097619
PNG
(1-(3-Carbamimidoyl-phenyl)-4-methyl-1H-imidazole-2...)
Show SMILES Cc1cn(c(n1)C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H22N6O3S/c1-15-14-30(19-6-4-5-17(13-19)22(25)26)23(28-15)24(31)29-18-11-9-16(10-12-18)20-7-2-3-8-21(20)34(27,32)33/h2-14H,1H3,(H3,25,26)(H,29,31)(H2,27,32,33)
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27n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity towards human trypsin


Bioorg Med Chem Lett 11: 641-5 (2001)

More data for this
Ligand-Target Pair
Trypsin II


(Bos taurus)
BDBM50060022
PNG
(4-[3-(3-Carbamimidoyl-phenyl)-2-(naphthalene-2-sul...)
Show SMILES NC(=N)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(CC2)C(=O)Oc2ccccc2)c1
Show InChI InChI=1S/C31H31N5O5S/c32-29(33)25-10-6-7-22(19-25)20-28(34-42(39,40)27-14-13-23-8-4-5-9-24(23)21-27)30(37)35-15-17-36(18-16-35)31(38)41-26-11-2-1-3-12-26/h1-14,19,21,28,34H,15-18,20H2,(H3,32,33)
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28n/an/an/an/an/an/an/an/a



Klinikum der Friedrich-Schiller-Universit£t Jena

Curated by ChEMBL


Assay Description
Inhibitory activity against trypsin


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


(Homo sapiens (human))
BDBM50096102
PNG
(4-Bromo-1-(3-carbamimidoyl-phenyl)-1H-pyrrole-2-ca...)
Show SMILES NC(=N)c1cccc(c1)-n1cc(Br)cc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O
Show InChI InChI=1S/C24H20BrN5O3S/c25-17-13-21(30(14-17)19-5-3-4-16(12-19)23(26)27)24(31)29-18-10-8-15(9-11-18)20-6-1-2-7-22(20)34(28,32)33/h1-14H,(H3,26,27)(H,29,31)(H2,28,32,33)
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32n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro activity against human trypsin.


J Med Chem 44: 566-78 (2001)

More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50110386
PNG
(4-{3-[(S)-3-(2,5-Dimethoxy-benzenesulfonylamino)-2...)
Show SMILES COc1ccc(OC)c(c1)S(=O)(=O)N[C@H]1CCCCN(CC(=O)Cc2ccc(cc2)C(N)=N)C1=O
Show InChI InChI=1S/C24H30N4O6S/c1-33-19-10-11-21(34-2)22(14-19)35(31,32)27-20-5-3-4-12-28(24(20)30)15-18(29)13-16-6-8-17(9-7-16)23(25)26/h6-11,14,20,27H,3-5,12-13,15H2,1-2H3,(H3,25,26)/t20-/m0/s1
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35.2n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
Inhibitory constant against trypsin determined in Vitro


Bioorg Med Chem Lett 12: 743-8 (2002)

More data for this
Ligand-Target Pair
Trypsin II


(Homo sapiens (human))
BDBM50072448
PNG
(CHEMBL18767 | {(3-Carbamimidoyl-phenyl)-[3-(2'-sul...)
Show SMILES COC(=O)CN(CCCc1ccc(cc1)-c1ccccc1S(N)(=O)=O)c1cccc(c1)C(N)=N
Show InChI InChI=1S/C25H28N4O4S/c1-33-24(30)17-29(21-8-4-7-20(16-21)25(26)27)15-5-6-18-11-13-19(14-12-18)22-9-2-3-10-23(22)34(28,31)32/h2-4,7-14,16H,5-6,15,17H2,1H3,(H3,26,27)(H2,28,31,32)
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39n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of serine protease trypsin enzyme.


Bioorg Med Chem Lett 8: 3143-8 (1999)

More data for this
Ligand-Target Pair
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