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Compile Data Set for Download or QSAR

Found 497 hits for UniProtKB: P07478   
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


(Homo sapiens (human))
BDBM50125046
PNG
(CHEMBL3623792)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)C(O)=O)[C@@H](C)O)[C@@H](C)CC
Show InChI InChI=1/C67H104N20O18S2/c1-6-34(3)50-60(99)81-43-32-106-107-33-44(80-53(92)38(18-11-23-72-66(68)69)75-49(91)30-74-48(90)29-41(65(104)105)78-58(97)45-20-13-25-85(45)62(101)40(77-56(43)95)28-37-16-9-8-10-17-37)57(96)84-52(36(5)89)61(100)76-39(19-12-24-73-67(70)71)54(93)79-42(31-88)55(94)83-51(35(4)7-2)64(103)87-27-15-22-47(87)63(102)86-26-14-21-46(86)59(98)82-50/h8-10,16-17,34-36,38-47,50-52,88-89H,6-7,11-15,18-33H2,1-5H3,(H,74,90)(H,75,91)(H,76,100)(H,77,95)(H,78,97)(H,79,93)(H,80,92)(H,81,99)(H,82,98)(H,83,94)(H,84,96)(H,104,105)(H4,68,69,72)(H4,70,71,73)/t34-,35-,36+,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,50-,51-,52-/s2
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0.0300n/an/an/an/an/an/an/an/a



Queensland University of Technology

Curated by ChEMBL


Assay Description
Inhibition of beta-trypsin (unknown origin) using Bz-FVRpNA substrate by spectrophotometry method


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


(Homo sapiens (human))
BDBM50124947
PNG
(CHEMBL453539)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)[C@@H](C)O)[C@@H](C)CC
Show InChI InChI=1/C67H104N18O18S2/c1-6-35(3)51-62(99)79-44-33-104-105-34-45(78-55(92)39(20-13-25-71-67(69)70)73-49(88)31-72-54(91)41(30-50(89)90)75-60(97)46-21-14-26-83(46)64(101)42(76-58(44)95)29-38-17-9-8-10-18-38)59(96)82-53(37(5)87)63(100)74-40(19-11-12-24-68)56(93)77-43(32-86)57(94)81-52(36(4)7-2)66(103)85-28-16-23-48(85)65(102)84-27-15-22-47(84)61(98)80-51/h8-10,17-18,35-37,39-48,51-53,86-87H,6-7,11-16,19-34,68H2,1-5H3,(H,72,91)(H,73,88)(H,74,100)(H,75,97)(H,76,95)(H,77,93)(H,78,92)(H,79,99)(H,80,98)(H,81,94)(H,82,96)(H,89,90)(H4,69,70,71)/t35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,51-,52-,53-/s2
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0.100n/an/an/an/an/an/an/an/a



Queensland University of Technology

Curated by ChEMBL


Assay Description
Inhibition of trypsin (unknown origin)


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


(Homo sapiens (human))
BDBM50125045
PNG
(CHEMBL3623793)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)C(O)=O)[C@@H](C)O
Show InChI InChI=1/C70H102N20O19S2/c1-4-36(2)54-63(103)85-47-34-110-111-35-48(84-56(96)41(15-8-24-75-69(71)72)78-53(95)32-77-52(94)31-45(68(108)109)82-61(101)49-17-10-26-88(49)65(105)43(81-59(47)99)29-38-13-6-5-7-14-38)60(100)87-55(37(3)92)64(104)79-42(16-9-25-76-70(73)74)57(97)83-46(33-91)58(98)80-44(30-39-20-22-40(93)23-21-39)66(106)90-28-12-19-51(90)67(107)89-27-11-18-50(89)62(102)86-54/h5-7,13-14,20-23,36-37,41-51,54-55,91-93H,4,8-12,15-19,24-35H2,1-3H3,(H,77,94)(H,78,95)(H,79,104)(H,80,98)(H,81,99)(H,82,101)(H,83,97)(H,84,96)(H,85,103)(H,86,102)(H,87,100)(H,108,109)(H4,71,72,75)(H4,73,74,76)/t36-,37+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,54-,55-/s2
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0.160n/an/an/an/an/an/an/an/a



Queensland University of Technology

Curated by ChEMBL


Assay Description
Inhibition of beta-trypsin (unknown origin) using Bz-FVRpNA substrate by spectrophotometry method


Citation and Details
More data for this
Ligand-Target Pair
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


J Med Chem 46: 3612-22 (2003)

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


Bioorg Med Chem Lett 15: 4411-6 (2005)

More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (human))
BDBM50124906
PNG
(CHEMBL3623776)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2)[C@@H](C)O)[C@@H](C)CC
Show InChI InChI=1/C60H97N19O19S2/c1-7-27(3)43-54(93)71-35-25-99-100-26-36(72-55(94)45(29(5)81)73-42(85)23-66-47(86)32(21-40(61)83)68-52(91)37-14-10-18-77(37)57(96)33(22-41(62)84)69-50(35)89)51(90)76-46(30(6)82)56(95)67-31(13-9-17-65-60(63)64)48(87)70-34(24-80)49(88)75-44(28(4)8-2)59(98)79-20-12-16-39(79)58(97)78-19-11-15-38(78)53(92)74-43/h27-39,43-46,80-82H,7-26H2,1-6H3,(H2,61,83)(H2,62,84)(H,66,86)(H,67,95)(H,68,91)(H,69,89)(H,70,87)(H,71,93)(H,72,94)(H,73,85)(H,74,92)(H,75,88)(H,76,90)(H4,63,64,65)/t27-,28-,29+,30+,31-,32-,33-,34-,35-,36-,37-,38-,39-,43-,44-,45-,46-/s2
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0.700n/an/an/an/an/an/an/an/a



Queensland University of Technology

Curated by ChEMBL


Assay Description
Inhibition of trypsin (unknown origin)


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


Bioorg Med Chem Lett 15: 4411-6 (2005)

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


Bioorg Med Chem Lett 15: 4411-6 (2005)

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


Bioorg Med Chem Lett 15: 4411-6 (2005)

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


Bioorg Med Chem Lett 15: 4411-6 (2005)

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


Bioorg Med Chem Lett 15: 4411-6 (2005)

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


Citation and Details
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


Bioorg Med Chem Lett 15: 4411-6 (2005)

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


Citation and Details
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


Citation and Details
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.


Citation and Details
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.


Citation and Details
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.


Citation and Details
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.


Citation and Details
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.


Citation and Details
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


Citation and Details
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


Citation and Details
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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Article
PubMed
6.90n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against trypsin


Bioorg Med Chem Lett 15: 4411-6 (2005)

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


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


(Homo sapiens (human))
BDBM50125048
PNG
(CHEMBL3623788)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CN)[C@@H](C)O
Show InChI InChI=1/C55H93N21O15S2/c1-4-28(2)41-52(89)76-20-10-15-39(76)51(88)75-19-9-14-38(75)49(86)67-33(13-8-18-64-55(60)61)45(82)71-36(47(84)69-34(53(90)91)21-30-23-62-27-65-30)25-92-93-26-37(72-43(80)31(66-40(79)22-57)12-7-17-63-54(58)59)48(85)74-42(29(3)78)50(87)68-32(11-5-6-16-56)44(81)70-35(24-77)46(83)73-41/h23,27-29,31-39,41-42,77-78H,4-22,24-26,56-57H2,1-3H3,(H,62,65)(H,66,79)(H,67,86)(H,68,87)(H,69,84)(H,70,81)(H,71,82)(H,72,80)(H,73,83)(H,74,85)(H,90,91)(H4,58,59,63)(H4,60,61,64)/t28-,29+,31-,32-,33-,34-,35-,36-,37-,38-,39-,41-,42-/s2
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8n/an/an/an/an/an/an/an/a



Queensland University of Technology

Curated by ChEMBL


Assay Description
Inhibition of beta-trypsin (unknown origin) using Bz-FVRpNA substrate by spectrophotometry method


Citation and Details
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


Citation and Details
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.


Citation and Details
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


Citation and Details
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


Citation and Details
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.


Citation and Details
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.


Citation and Details
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.


Citation and Details
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


Citation and Details
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


Citation and Details
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.


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


Citation and Details
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


Bioorg Med Chem Lett 15: 4411-6 (2005)

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.


Citation and Details
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


Bioorg Med Chem Lett 15: 4411-6 (2005)

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


Citation and Details
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.


Citation and Details
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


Citation and Details
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.


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.


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
Binding affinity towards human 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


Bioorg Med Chem Lett 15: 4411-6 (2005)

More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (human))
BDBM50032874
PNG
(CHEMBL3355683)
Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1
Show InChI InChI=1/C26H30ClN7O.C2HF3O2/c27-23-22(18-10-11-19-20(13-18)33-34-24(19)29)31-25(32-23)21(12-15-4-2-1-3-5-15)30-26(35)17-8-6-16(14-28)7-9-17;3-2(4,5)1(6)7/h1-5,10-11,13,16-17,21H,6-9,12,14,28H2,(H,30,35)(H,31,32)(H3,29,33,34);(H,6,7)/t16-,17-,21-;/s2
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23n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human coagulation trypsin using N-benzoyl-Ile-Glu-(OH, OMe)-Gly-Arg-pNA as substrate by spectrophotometric analysis


J Med Chem 57: 9915-32 (2014)

More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (human))
BDBM50063581
PNG
(CHEMBL3398612)
Show SMILES NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1
Show InChI InChI=1/C26H30ClN7O/c27-23-22(18-10-11-19-20(13-18)33-34-24(19)29)31-25(32-23)21(12-15-4-2-1-3-5-15)30-26(35)17-8-6-16(14-28)7-9-17/h1-5,10-11,13,16-17,21H,6-9,12,14,28H2,(H,30,35)(H,31,32)(H3,29,33,34)/t16-,17-,21-/s2
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23n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human trypsin at 25 degC


Bioorg Med Chem Lett 25: 1635-42 (2015)

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


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


Citation and Details
More data for this
Ligand-Target Pair
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