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Compile Data Set for Download or QSAR

Found 482 hits with Last Name = 'schulze' and Initial = 'a'   
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
Matriptase


(Homo sapiens (Human))
BDBM50253952
PNG
(3-{(S)-3-[4-(2-Amino-ethyl)-piperidin-1-yl]-2-[3-(...)
Show SMILES NCCC1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1cccc(c1)C1CCC(N)=NC1 |r,c:39|
Show InChI InChI=1S/C28H39N7O3S/c29-12-9-19-10-13-35(14-11-19)28(36)25(16-20-3-1-5-22(15-20)27(31)32)34-39(37,38)24-6-2-4-21(17-24)23-7-8-26(30)33-18-23/h1-6,15,17,19,23,25,34H,7-14,16,18,29H2,(H2,30,33)(H3,31,32)/t23?,25-/m0/s1
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0.0800n/an/an/an/an/an/an/an/a



Curacyte Discovery GmbH

Curated by ChEMBL


Assay Description
Inhibition of matriptase (unknown origin)


Bioorg Med Chem Lett 19: 67-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.019
BindingDB Entry DOI: 10.7270/Q2HH6JXF
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM108110
PNG
(US8598206, Table 6, 19)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2ccccc2)cc1 |r|
Show InChI InChI=1S/C35H46N6O4S/c36-33(37)30-17-14-28(15-18-30)24-39-34(42)31(19-16-27-20-22-38-23-21-27)40-35(43)32(13-7-12-26-8-3-1-4-9-26)41-46(44,45)25-29-10-5-2-6-11-29/h1-6,8-11,14-15,17-18,27,31-32,38,41H,7,12-13,16,19-25H2,(H3,36,37)(H,39,42)(H,40,43)/t31-,32+/m0/s1
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0.25n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM108098
PNG
(US8598206, Table 6, 7)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCC2CCN(CC2)C(=O)C2CC2)NS(=O)(=O)Cc2ccccc2)cc1 |r|
Show InChI InChI=1S/C37H53N7O5S/c38-34(39)30-10-6-28(7-11-30)24-41-35(45)32(14-8-26-16-20-40-21-17-26)42-36(46)33(43-50(48,49)25-29-4-2-1-3-5-29)15-9-27-18-22-44(23-19-27)37(47)31-12-13-31/h1-7,10-11,26-27,31-33,40,43H,8-9,12-25H2,(H3,38,39)(H,41,45)(H,42,46)/t32-,33+/m0/s1
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0.300n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM108117
PNG
(US8598206, Table 6, 2)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2ccncc2)NS(=O)(=O)Cc2ccccc2)cc1 |r|
Show InChI InChI=1S/C34H45N7O4S/c35-32(36)29-12-9-27(10-13-29)23-39-33(42)30(14-11-26-17-21-38-22-18-26)40-34(43)31(8-4-7-25-15-19-37-20-16-25)41-46(44,45)24-28-5-2-1-3-6-28/h1-3,5-6,9-10,12-13,15-16,19-20,26,30-31,38,41H,4,7-8,11,14,17-18,21-24H2,(H3,35,36)(H,39,42)(H,40,43)/t30-,31+/m0/s1
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0.400n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM108098
PNG
(US8598206, Table 6, 7)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCC2CCN(CC2)C(=O)C2CC2)NS(=O)(=O)Cc2ccccc2)cc1 |r|
Show InChI InChI=1S/C37H53N7O5S/c38-34(39)30-10-6-28(7-11-30)24-41-35(45)32(14-8-26-16-20-40-21-17-26)42-36(46)33(43-50(48,49)25-29-4-2-1-3-5-29)15-9-27-18-22-44(23-19-27)37(47)31-12-13-31/h1-7,10-11,26-27,31-33,40,43H,8-9,12-25H2,(H3,38,39)(H,41,45)(H,42,46)/t32-,33+/m0/s1
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0.600n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM108109
PNG
(US8598206, 118 | US8598206, 122)
Show SMILES CC(C)C(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|
Show InChI InChI=1S/C37H55N7O5S/c1-26(2)37(47)44-22-18-28(19-23-44)11-15-33(43-50(48,49)25-30-6-4-3-5-7-30)36(46)42-32(14-10-27-16-20-40-21-17-27)35(45)41-24-29-8-12-31(13-9-29)34(38)39/h3-9,12-13,26-28,32-33,40,43H,10-11,14-25H2,1-2H3,(H3,38,39)(H,41,45)(H,42,46)/t32-,33+/m0/s1
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0.600n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM108106
PNG
(US8598206, Table 6, 15)
Show SMILES CCCC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|
Show InChI InChI=1S/C37H55N7O5S/c1-2-6-34(45)44-23-19-28(20-24-44)12-16-33(43-50(48,49)26-30-7-4-3-5-8-30)37(47)42-32(15-11-27-17-21-40-22-18-27)36(46)41-25-29-9-13-31(14-10-29)35(38)39/h3-5,7-10,13-14,27-28,32-33,40,43H,2,6,11-12,15-26H2,1H3,(H3,38,39)(H,41,46)(H,42,47)/t32-,33+/m0/s1
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0.600n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM108109
PNG
(US8598206, 118 | US8598206, 122)
Show SMILES CC(C)C(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|
Show InChI InChI=1S/C37H55N7O5S/c1-26(2)37(47)44-22-18-28(19-23-44)11-15-33(43-50(48,49)25-30-6-4-3-5-7-30)36(46)42-32(14-10-27-16-20-40-21-17-27)35(45)41-24-29-8-12-31(13-9-29)34(38)39/h3-9,12-13,26-28,32-33,40,43H,10-11,14-25H2,1-2H3,(H3,38,39)(H,41,45)(H,42,46)/t32-,33+/m0/s1
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0.600n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM108107
PNG
(US8598206, Table 6, 16)
Show SMILES COC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|
Show InChI InChI=1S/C35H51N7O6S/c1-48-35(45)42-21-17-26(18-22-42)10-14-31(41-49(46,47)24-28-5-3-2-4-6-28)34(44)40-30(13-9-25-15-19-38-20-16-25)33(43)39-23-27-7-11-29(12-8-27)32(36)37/h2-8,11-12,25-26,30-31,38,41H,9-10,13-24H2,1H3,(H3,36,37)(H,39,43)(H,40,44)/t30-,31+/m0/s1
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0.700n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM108099
PNG
(US8598206, Table 6, 8)
Show SMILES CCC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|
Show InChI InChI=1S/C36H53N7O5S/c1-2-33(44)43-22-18-27(19-23-43)11-15-32(42-49(47,48)25-29-6-4-3-5-7-29)36(46)41-31(14-10-26-16-20-39-21-17-26)35(45)40-24-28-8-12-30(13-9-28)34(37)38/h3-9,12-13,26-27,31-32,39,42H,2,10-11,14-25H2,1H3,(H3,37,38)(H,40,45)(H,41,46)/t31-,32+/m0/s1
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0.800n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM108104
PNG
(US8598206, Table 6, 13)
Show SMILES CN(C)C(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|
Show InChI InChI=1S/C36H54N8O5S/c1-43(2)36(47)44-22-18-27(19-23-44)11-15-32(42-50(48,49)25-29-6-4-3-5-7-29)35(46)41-31(14-10-26-16-20-39-21-17-26)34(45)40-24-28-8-12-30(13-9-28)33(37)38/h3-9,12-13,26-27,31-32,39,42H,10-11,14-25H2,1-2H3,(H3,37,38)(H,40,45)(H,41,46)/t31-,32+/m0/s1
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0.800n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM108099
PNG
(US8598206, Table 6, 8)
Show SMILES CCC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|
Show InChI InChI=1S/C36H53N7O5S/c1-2-33(44)43-22-18-27(19-23-43)11-15-32(42-49(47,48)25-29-6-4-3-5-7-29)36(46)41-31(14-10-26-16-20-39-21-17-26)35(45)40-24-28-8-12-30(13-9-28)34(37)38/h3-9,12-13,26-27,31-32,39,42H,2,10-11,14-25H2,1H3,(H3,37,38)(H,40,45)(H,41,46)/t31-,32+/m0/s1
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0.900n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM108105
PNG
(US8598206, Table 6, 14)
Show SMILES CNC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|
Show InChI InChI=1S/C35H52N8O5S/c1-38-35(46)43-21-17-26(18-22-43)10-14-31(42-49(47,48)24-28-5-3-2-4-6-28)34(45)41-30(13-9-25-15-19-39-20-16-25)33(44)40-23-27-7-11-29(12-8-27)32(36)37/h2-8,11-12,25-26,30-31,39,42H,9-10,13-24H2,1H3,(H3,36,37)(H,38,46)(H,40,44)(H,41,45)/t30-,31+/m0/s1
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1n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (Human))
BDBM104908
PNG
(CHEMBL468270 | US8569313, Inhibitor 16)
Show SMILES NCCCCc1cccc(c1)S(=O)(=O)N[C@@H](Cc1cccc(c1)C(N)=N)C(=O)N1CCC(CCN)CC1 |r|
Show InChI InChI=1S/C27H40N6O3S/c28-13-2-1-5-21-6-4-9-24(18-21)37(35,36)32-25(19-22-7-3-8-23(17-22)26(30)31)27(34)33-15-11-20(10-14-29)12-16-33/h3-4,6-9,17-18,20,25,32H,1-2,5,10-16,19,28-29H2,(H3,30,31)/t25-/m0/s1
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1n/an/an/an/an/an/an/an/a



Curacyte Discovery GmbH

Curated by ChEMBL


Assay Description
Inhibition of matriptase (unknown origin)


Bioorg Med Chem Lett 19: 67-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.019
BindingDB Entry DOI: 10.7270/Q2HH6JXF
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM108115
PNG
(US8598206, Table 6, 24)
Show SMILES COC(=O)N1CCC(CCC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|
Show InChI InChI=1S/C36H53N7O6S/c1-49-36(46)43-22-18-26(19-23-43)8-5-9-32(42-50(47,48)25-29-6-3-2-4-7-29)35(45)41-31(15-12-27-16-20-39-21-17-27)34(44)40-24-28-10-13-30(14-11-28)33(37)38/h2-4,6-7,10-11,13-14,26-27,31-32,39,42H,5,8-9,12,15-25H2,1H3,(H3,37,38)(H,40,44)(H,41,45)/t31-,32+/m0/s1
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1n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM108108
PNG
(US8598206, 117 | US8598206, 123)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCC2=CC=[N](O)C=C2)NS(=O)(=O)Cc2ccccc2)cc1 |r,wU:23.35,11.20,c:33,t:28,30,(11.34,1.93,;10,2.7,;10,4.23,;8.67,1.93,;8.67,.38,;7.34,-.38,;6,.38,;4.67,-.38,;3.33,.38,;2,-.38,;2,-1.93,;.67,.38,;.67,1.93,;2,2.69,;2,4.23,;3.33,5,;3.33,6.54,;2,7.31,;.67,6.54,;.67,5,;-.67,-.38,;-2,.38,;-2,1.93,;-3.33,-.38,;-3.33,-1.93,;-2,-2.69,;-2,-4.23,;-.67,-5,;-.67,-6.54,;.67,-7.31,;2,-6.54,;3.33,-7.31,;2,-5,;.67,-4.23,;-4.67,.38,;-6,-.38,;-6.77,-1.72,;-5.23,-1.72,;-7.34,.38,;-8.67,-.38,;-10,.38,;-11.34,-.38,;-11.34,-1.93,;-10,-2.69,;-8.67,-1.93,;6,1.93,;7.34,2.69,)|
Show InChI InChI=1S/C34H46N7O5S/c35-32(36)29-12-9-27(10-13-29)23-38-33(42)30(14-11-26-15-19-37-20-16-26)39-34(43)31(8-4-7-25-17-21-41(44)22-18-25)40-47(45,46)24-28-5-2-1-3-6-28/h1-3,5-6,9-10,12-13,17-18,21-22,26,30-31,37,40,44H,4,7-8,11,14-16,19-20,23-24H2,(H3,35,36)(H,38,42)(H,39,43)/t30-,31+/m0/s1
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1n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM108108
PNG
(US8598206, 117 | US8598206, 123)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCC2=CC=[N](O)C=C2)NS(=O)(=O)Cc2ccccc2)cc1 |r,wU:23.35,11.20,c:33,t:28,30,(11.34,1.93,;10,2.7,;10,4.23,;8.67,1.93,;8.67,.38,;7.34,-.38,;6,.38,;4.67,-.38,;3.33,.38,;2,-.38,;2,-1.93,;.67,.38,;.67,1.93,;2,2.69,;2,4.23,;3.33,5,;3.33,6.54,;2,7.31,;.67,6.54,;.67,5,;-.67,-.38,;-2,.38,;-2,1.93,;-3.33,-.38,;-3.33,-1.93,;-2,-2.69,;-2,-4.23,;-.67,-5,;-.67,-6.54,;.67,-7.31,;2,-6.54,;3.33,-7.31,;2,-5,;.67,-4.23,;-4.67,.38,;-6,-.38,;-6.77,-1.72,;-5.23,-1.72,;-7.34,.38,;-8.67,-.38,;-10,.38,;-11.34,-.38,;-11.34,-1.93,;-10,-2.69,;-8.67,-1.93,;6,1.93,;7.34,2.69,)|
Show InChI InChI=1S/C34H46N7O5S/c35-32(36)29-12-9-27(10-13-29)23-38-33(42)30(14-11-26-15-19-37-20-16-26)39-34(43)31(8-4-7-25-17-21-41(44)22-18-25)40-47(45,46)24-28-5-2-1-3-6-28/h1-3,5-6,9-10,12-13,17-18,21-22,26,30-31,37,40,44H,4,7-8,11,14-16,19-20,23-24H2,(H3,35,36)(H,38,42)(H,39,43)/t30-,31+/m0/s1
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1n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM108102
PNG
(US8598206, Table 6, 11)
Show SMILES COCC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|
Show InChI InChI=1S/C36H53N7O6S/c1-49-24-33(44)43-21-17-27(18-22-43)10-14-32(42-50(47,48)25-29-5-3-2-4-6-29)36(46)41-31(13-9-26-15-19-39-20-16-26)35(45)40-23-28-7-11-30(12-8-28)34(37)38/h2-8,11-12,26-27,31-32,39,42H,9-10,13-25H2,1H3,(H3,37,38)(H,40,45)(H,41,46)/t31-,32+/m0/s1
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1.20n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM108102
PNG
(US8598206, Table 6, 11)
Show SMILES COCC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|
Show InChI InChI=1S/C36H53N7O6S/c1-49-24-33(44)43-21-17-27(18-22-43)10-14-32(42-50(47,48)25-29-5-3-2-4-6-29)36(46)41-31(13-9-26-15-19-39-20-16-26)35(45)40-23-28-7-11-30(12-8-28)34(37)38/h2-8,11-12,26-27,31-32,39,42H,9-10,13-25H2,1H3,(H3,37,38)(H,40,45)(H,41,46)/t31-,32+/m0/s1
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1.30n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM108110
PNG
(US8598206, Table 6, 19)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2ccccc2)cc1 |r|
Show InChI InChI=1S/C35H46N6O4S/c36-33(37)30-17-14-28(15-18-30)24-39-34(42)31(19-16-27-20-22-38-23-21-27)40-35(43)32(13-7-12-26-8-3-1-4-9-26)41-46(44,45)25-29-10-5-2-6-11-29/h1-6,8-11,14-15,17-18,27,31-32,38,41H,7,12-13,16,19-25H2,(H3,36,37)(H,39,42)(H,40,43)/t31-,32+/m0/s1
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1.5n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM47177
PNG
(BDBM108100 | US8598206, Table 6, 9)
Show SMILES CC(=O)N1CCC(CCC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|
Show InChI InChI=1/C36H53N7O5S/c1-26(44)43-22-18-27(19-23-43)8-5-9-33(42-49(47,48)25-30-6-3-2-4-7-30)36(46)41-32(15-12-28-16-20-39-21-17-28)35(45)40-24-29-10-13-31(14-11-29)34(37)38/h2-4,6-7,10-11,13-14,27-28,32-33,39,42H,5,8-9,12,15-25H2,1H3,(H3,37,38)(H,40,45)(H,41,46)/t32-,33+/s2
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1.5n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM108109
PNG
(US8598206, 118 | US8598206, 122)
Show SMILES CC(C)C(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|
Show InChI InChI=1S/C37H55N7O5S/c1-26(2)37(47)44-22-18-28(19-23-44)11-15-33(43-50(48,49)25-30-6-4-3-5-7-30)36(46)42-32(14-10-27-16-20-40-21-17-27)35(45)41-24-29-8-12-31(13-9-29)34(38)39/h3-9,12-13,26-28,32-33,40,43H,10-11,14-25H2,1-2H3,(H3,38,39)(H,41,45)(H,42,46)/t32-,33+/m0/s1
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1.5n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM108115
PNG
(US8598206, Table 6, 24)
Show SMILES COC(=O)N1CCC(CCC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|
Show InChI InChI=1S/C36H53N7O6S/c1-49-36(46)43-22-18-26(19-23-43)8-5-9-32(42-50(47,48)25-29-6-3-2-4-7-29)35(45)41-31(15-12-27-16-20-39-21-17-27)34(44)40-24-28-10-13-30(14-11-28)33(37)38/h2-4,6-7,10-11,13-14,26-27,31-32,39,42H,5,8-9,12,15-25H2,1H3,(H3,37,38)(H,40,44)(H,41,45)/t31-,32+/m0/s1
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1.5n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM47178
PNG
(BDBM108103 | US8598206, Table 6, 12)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCc2ccncc2)NS(=O)(=O)Cc2ccccc2)cc1 |r|
Show InChI InChI=1/C33H43N7O4S/c34-31(35)28-10-6-26(7-11-28)22-38-32(41)29(12-8-24-14-18-36-19-15-24)39-33(42)30(13-9-25-16-20-37-21-17-25)40-45(43,44)23-27-4-2-1-3-5-27/h1-7,10-11,16-17,20-21,24,29-30,36,40H,8-9,12-15,18-19,22-23H2,(H3,34,35)(H,38,41)(H,39,42)/t29-,30+/s2
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1.5n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM108109
PNG
(US8598206, 118 | US8598206, 122)
Show SMILES CC(C)C(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|
Show InChI InChI=1S/C37H55N7O5S/c1-26(2)37(47)44-22-18-28(19-23-44)11-15-33(43-50(48,49)25-30-6-4-3-5-7-30)36(46)42-32(14-10-27-16-20-40-21-17-27)35(45)41-24-29-8-12-31(13-9-29)34(38)39/h3-9,12-13,26-28,32-33,40,43H,10-11,14-25H2,1-2H3,(H3,38,39)(H,41,45)(H,42,46)/t32-,33+/m0/s1
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1.5n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (Human))
BDBM50254410
PNG
(3-{(S)-3-[4-(2-Amino-ethyl)-piperidin-1-yl]-2-[3-(...)
Show SMILES NCCC1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1cccc(c1)-c1ccc(N)nc1 |r|
Show InChI InChI=1S/C28H35N7O3S/c29-12-9-19-10-13-35(14-11-19)28(36)25(16-20-3-1-5-22(15-20)27(31)32)34-39(37,38)24-6-2-4-21(17-24)23-7-8-26(30)33-18-23/h1-8,15,17-19,25,34H,9-14,16,29H2,(H2,30,33)(H3,31,32)/t25-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



Curacyte Discovery GmbH

Curated by ChEMBL


Assay Description
Inhibition of matriptase (unknown origin)


Bioorg Med Chem Lett 19: 67-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.019
BindingDB Entry DOI: 10.7270/Q2HH6JXF
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (Human))
BDBM23916
PNG
(3-amidinophenylalanine deriv., 12 | 3-amino-N-(3-{...)
Show SMILES [#7]-[#6]-[#6]-[#6](=O)-[#7]-c1cccc(c1)S(=O)(=O)[#7]-[#6@@H](-[#6]-c1cccc(c1)-[#6](-[#7])=[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6](-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6]-[#6]-1 |r|
Show InChI InChI=1S/C27H39N9O4S/c28-11-7-24(37)34-21-5-2-6-22(17-21)41(39,40)35-23(16-19-3-1-4-20(15-19)25(29)30)26(38)36-13-9-18(10-14-36)8-12-33-27(31)32/h1-6,15,17-18,23,35H,7-14,16,28H2,(H3,29,30)(H,34,37)(H4,31,32,33)/t23-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

Curated by ChEMBL


Assay Description
Inhibition of matriptase (unknown origin)


Bioorg Med Chem Lett 19: 1960-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.047
BindingDB Entry DOI: 10.7270/Q2J96681
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM108096
PNG
(US8598206, Table 6, 5)
Show SMILES CC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|
Show InChI InChI=1S/C35H51N7O5S/c1-25(43)42-21-17-27(18-22-42)10-14-32(41-48(46,47)24-29-5-3-2-4-6-29)35(45)40-31(13-9-26-15-19-38-20-16-26)34(44)39-23-28-7-11-30(12-8-28)33(36)37/h2-8,11-12,26-27,31-32,38,41H,9-10,13-24H2,1H3,(H3,36,37)(H,39,44)(H,40,45)/t31-,32+/m0/s1
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1.80n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM108107
PNG
(US8598206, Table 6, 16)
Show SMILES COC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|
Show InChI InChI=1S/C35H51N7O6S/c1-48-35(45)42-21-17-26(18-22-42)10-14-31(41-49(46,47)24-28-5-3-2-4-6-28)34(44)40-30(13-9-25-15-19-38-20-16-25)33(43)39-23-27-7-11-29(12-8-27)32(36)37/h2-8,11-12,25-26,30-31,38,41H,9-10,13-24H2,1H3,(H3,36,37)(H,39,43)(H,40,44)/t30-,31+/m0/s1
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2n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM47177
PNG
(BDBM108100 | US8598206, Table 6, 9)
Show SMILES CC(=O)N1CCC(CCC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|
Show InChI InChI=1/C36H53N7O5S/c1-26(44)43-22-18-27(19-23-43)8-5-9-33(42-49(47,48)25-30-6-3-2-4-7-30)36(46)41-32(15-12-28-16-20-39-21-17-28)35(45)40-24-29-10-13-31(14-11-29)34(37)38/h2-4,6-7,10-11,13-14,27-28,32-33,39,42H,5,8-9,12,15-25H2,1H3,(H3,37,38)(H,40,45)(H,41,46)/t32-,33+/s2
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2n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM108106
PNG
(US8598206, Table 6, 15)
Show SMILES CCCC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|
Show InChI InChI=1S/C37H55N7O5S/c1-2-6-34(45)44-23-19-28(20-24-44)12-16-33(43-50(48,49)26-30-7-4-3-5-8-30)37(47)42-32(15-11-27-17-21-40-22-18-27)36(46)41-25-29-9-13-31(14-10-29)35(38)39/h3-5,7-10,13-14,27-28,32-33,40,43H,2,6,11-12,15-26H2,1H3,(H3,38,39)(H,41,46)(H,42,47)/t32-,33+/m0/s1
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2n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM108105
PNG
(US8598206, Table 6, 14)
Show SMILES CNC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|
Show InChI InChI=1S/C35H52N8O5S/c1-38-35(46)43-21-17-26(18-22-43)10-14-31(42-49(47,48)24-28-5-3-2-4-6-28)34(45)41-30(13-9-25-15-19-39-20-16-25)33(44)40-23-27-7-11-29(12-8-27)32(36)37/h2-8,11-12,25-26,30-31,39,42H,9-10,13-24H2,1H3,(H3,36,37)(H,38,46)(H,40,44)(H,41,45)/t30-,31+/m0/s1
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2n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM108097
PNG
(US8598206, Table 6, 6)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCC2CCNCC2)NS(=O)(=O)Cc2ccccc2)cc1 |r|
Show InChI InChI=1S/C34H51N7O4S/c35-32(36)29-12-9-27(10-13-29)23-39-33(42)30(14-11-26-17-21-38-22-18-26)40-34(43)31(8-4-7-25-15-19-37-20-16-25)41-46(44,45)24-28-5-2-1-3-6-28/h1-3,5-6,9-10,12-13,25-26,30-31,37-38,41H,4,7-8,11,14-24H2,(H3,35,36)(H,39,42)(H,40,43)/t30-,31+/m0/s1
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2n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM108111
PNG
(US8598206, Table 6, 20)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@H](NS(=O)(=O)Cc2ccccc2)c2ccccc2)cc1 |r|
Show InChI InChI=1S/C32H40N6O4S/c33-30(34)27-14-11-24(12-15-27)21-36-31(39)28(16-13-23-17-19-35-20-18-23)37-32(40)29(26-9-5-2-6-10-26)38-43(41,42)22-25-7-3-1-4-8-25/h1-12,14-15,23,28-29,35,38H,13,16-22H2,(H3,33,34)(H,36,39)(H,37,40)/t28-,29+/m0/s1
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2.20n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (Human))
BDBM50254368
PNG
((+/-)-3-[3-[4-(2-Amino-ethyl)-piperidin-1-yl]-2-(4...)
Show SMILES CCc1ccc(cc1)-c1cccc(c1)S(=O)(=O)NC(Cc1cccc(c1)C(N)=N)C(=O)N1CCC(CCN)CC1
Show InChI InChI=1S/C31H39N5O3S/c1-2-22-9-11-25(12-10-22)26-6-4-8-28(21-26)40(38,39)35-29(20-24-5-3-7-27(19-24)30(33)34)31(37)36-17-14-23(13-16-32)15-18-36/h3-12,19,21,23,29,35H,2,13-18,20,32H2,1H3,(H3,33,34)
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2.5n/an/an/an/an/an/an/an/a



Curacyte Discovery GmbH

Curated by ChEMBL


Assay Description
Inhibition of matriptase (unknown origin)


Bioorg Med Chem Lett 19: 67-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.019
BindingDB Entry DOI: 10.7270/Q2HH6JXF
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM108117
PNG
(US8598206, Table 6, 2)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2ccncc2)NS(=O)(=O)Cc2ccccc2)cc1 |r|
Show InChI InChI=1S/C34H45N7O4S/c35-32(36)29-12-9-27(10-13-29)23-39-33(42)30(14-11-26-17-21-38-22-18-26)40-34(43)31(8-4-7-25-15-19-37-20-16-25)41-46(44,45)24-28-5-2-1-3-6-28/h1-3,5-6,9-10,12-13,15-16,19-20,26,30-31,38,41H,4,7-8,11,14,17-18,21-24H2,(H3,35,36)(H,39,42)(H,40,43)/t30-,31+/m0/s1
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2.70n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM108116
PNG
(US8598206, Table 6, 3)
Show SMILES COC(=O)c1cccc(CS(=O)(=O)N[C@H](CCCc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)c1 |r|
Show InChI InChI=1S/C37H48N6O6S/c1-49-37(46)31-11-5-10-29(23-31)25-50(47,48)43-33(12-6-9-26-7-3-2-4-8-26)36(45)42-32(18-15-27-19-21-40-22-20-27)35(44)41-24-28-13-16-30(17-14-28)34(38)39/h2-5,7-8,10-11,13-14,16-17,23,27,32-33,40,43H,6,9,12,15,18-22,24-25H2,1H3,(H3,38,39)(H,41,44)(H,42,45)/t32-,33+/m0/s1
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2.70n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM108095
PNG
(US8598206, Table 6, 4)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2cccc(c2)C(O)=O)cc1 |r|
Show InChI InChI=1S/C36H46N6O6S/c37-33(38)29-15-12-27(13-16-29)23-40-34(43)31(17-14-26-18-20-39-21-19-26)41-35(44)32(11-5-8-25-6-2-1-3-7-25)42-49(47,48)24-28-9-4-10-30(22-28)36(45)46/h1-4,6-7,9-10,12-13,15-16,22,26,31-32,39,42H,5,8,11,14,17-21,23-24H2,(H3,37,38)(H,40,43)(H,41,44)(H,45,46)/t31-,32+/m0/s1
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3n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM108101
PNG
(US8598206, Table 6, 10)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCC2CCNCC2)NS(=O)(=O)Cc2ccccc2)cc1 |r|
Show InChI InChI=1S/C33H49N7O4S/c34-31(35)28-10-6-26(7-11-28)22-38-32(41)29(12-8-24-14-18-36-19-15-24)39-33(42)30(13-9-25-16-20-37-21-17-25)40-45(43,44)23-27-4-2-1-3-5-27/h1-7,10-11,24-25,29-30,36-37,40H,8-9,12-23H2,(H3,34,35)(H,38,41)(H,39,42)/t29-,30+/m0/s1
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3n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (Human))
BDBM50254219
PNG
(Azetidine-3-carboxylic acid {3-[(S)-2-[4-(2-amino-...)
Show SMILES NCCC1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1cccc(NC(=O)C2CNC2)c1 |r|
Show InChI InChI=1S/C27H37N7O4S/c28-10-7-18-8-11-34(12-9-18)27(36)24(14-19-3-1-4-20(13-19)25(29)30)33-39(37,38)23-6-2-5-22(15-23)32-26(35)21-16-31-17-21/h1-6,13,15,18,21,24,31,33H,7-12,14,16-17,28H2,(H3,29,30)(H,32,35)/t24-/m0/s1
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3n/an/an/an/an/an/an/an/a



Curacyte Discovery GmbH

Curated by ChEMBL


Assay Description
Inhibition of matriptase (unknown origin)


Bioorg Med Chem Lett 19: 67-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.019
BindingDB Entry DOI: 10.7270/Q2HH6JXF
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (Human))
BDBM23917
PNG
(3-amidinophenylalanine deriv., 59 | 3-amino-N-(3-{...)
Show SMILES NCCC1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(N)=N)NS(=O)(=O)c1cccc(NC(=O)CCN)c1 |r|
Show InChI InChI=1S/C26H37N7O4S/c27-11-7-18-9-13-33(14-10-18)26(35)23(16-19-3-1-4-20(15-19)25(29)30)32-38(36,37)22-6-2-5-21(17-22)31-24(34)8-12-28/h1-6,15,17-18,23,32H,7-14,16,27-28H2,(H3,29,30)(H,31,34)/t23-/m0/s1
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3.80n/an/an/an/an/an/an/an/a



Curacyte Discovery GmbH

Curated by ChEMBL


Assay Description
Inhibition of matriptase (unknown origin)


Bioorg Med Chem Lett 19: 67-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.019
BindingDB Entry DOI: 10.7270/Q2HH6JXF
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM108095
PNG
(US8598206, Table 6, 4)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2cccc(c2)C(O)=O)cc1 |r|
Show InChI InChI=1S/C36H46N6O6S/c37-33(38)29-15-12-27(13-16-29)23-40-34(43)31(17-14-26-18-20-39-21-19-26)41-35(44)32(11-5-8-25-6-2-1-3-7-25)42-49(47,48)24-28-9-4-10-30(22-28)36(45)46/h1-4,6-7,9-10,12-13,15-16,22,26,31-32,39,42H,5,8,11,14,17-21,23-24H2,(H3,37,38)(H,40,43)(H,41,44)(H,45,46)/t31-,32+/m0/s1
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3.80n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM108104
PNG
(US8598206, Table 6, 13)
Show SMILES CN(C)C(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|
Show InChI InChI=1S/C36H54N8O5S/c1-43(2)36(47)44-22-18-27(19-23-44)11-15-32(42-50(48,49)25-29-6-4-3-5-7-29)35(46)41-31(14-10-26-16-20-39-21-17-26)34(45)40-24-28-8-12-30(13-9-28)33(37)38/h3-9,12-13,26-27,31-32,39,42H,10-11,14-25H2,1-2H3,(H3,37,38)(H,40,45)(H,41,46)/t31-,32+/m0/s1
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4n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM108108
PNG
(US8598206, 117 | US8598206, 123)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCC2=CC=[N](O)C=C2)NS(=O)(=O)Cc2ccccc2)cc1 |r,wU:23.35,11.20,c:33,t:28,30,(11.34,1.93,;10,2.7,;10,4.23,;8.67,1.93,;8.67,.38,;7.34,-.38,;6,.38,;4.67,-.38,;3.33,.38,;2,-.38,;2,-1.93,;.67,.38,;.67,1.93,;2,2.69,;2,4.23,;3.33,5,;3.33,6.54,;2,7.31,;.67,6.54,;.67,5,;-.67,-.38,;-2,.38,;-2,1.93,;-3.33,-.38,;-3.33,-1.93,;-2,-2.69,;-2,-4.23,;-.67,-5,;-.67,-6.54,;.67,-7.31,;2,-6.54,;3.33,-7.31,;2,-5,;.67,-4.23,;-4.67,.38,;-6,-.38,;-6.77,-1.72,;-5.23,-1.72,;-7.34,.38,;-8.67,-.38,;-10,.38,;-11.34,-.38,;-11.34,-1.93,;-10,-2.69,;-8.67,-1.93,;6,1.93,;7.34,2.69,)|
Show InChI InChI=1S/C34H46N7O5S/c35-32(36)29-12-9-27(10-13-29)23-38-33(42)30(14-11-26-15-19-37-20-16-26)39-34(43)31(8-4-7-25-17-21-41(44)22-18-25)40-47(45,46)24-28-5-2-1-3-6-28/h1-3,5-6,9-10,12-13,17-18,21-22,26,30-31,37,40,44H,4,7-8,11,14-16,19-20,23-24H2,(H3,35,36)(H,38,42)(H,39,43)/t30-,31+/m0/s1
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4n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM108108
PNG
(US8598206, 117 | US8598206, 123)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCC2=CC=[N](O)C=C2)NS(=O)(=O)Cc2ccccc2)cc1 |r,wU:23.35,11.20,c:33,t:28,30,(11.34,1.93,;10,2.7,;10,4.23,;8.67,1.93,;8.67,.38,;7.34,-.38,;6,.38,;4.67,-.38,;3.33,.38,;2,-.38,;2,-1.93,;.67,.38,;.67,1.93,;2,2.69,;2,4.23,;3.33,5,;3.33,6.54,;2,7.31,;.67,6.54,;.67,5,;-.67,-.38,;-2,.38,;-2,1.93,;-3.33,-.38,;-3.33,-1.93,;-2,-2.69,;-2,-4.23,;-.67,-5,;-.67,-6.54,;.67,-7.31,;2,-6.54,;3.33,-7.31,;2,-5,;.67,-4.23,;-4.67,.38,;-6,-.38,;-6.77,-1.72,;-5.23,-1.72,;-7.34,.38,;-8.67,-.38,;-10,.38,;-11.34,-.38,;-11.34,-1.93,;-10,-2.69,;-8.67,-1.93,;6,1.93,;7.34,2.69,)|
Show InChI InChI=1S/C34H46N7O5S/c35-32(36)29-12-9-27(10-13-29)23-38-33(42)30(14-11-26-15-19-37-20-16-26)39-34(43)31(8-4-7-25-17-21-41(44)22-18-25)40-47(45,46)24-28-5-2-1-3-6-28/h1-3,5-6,9-10,12-13,17-18,21-22,26,30-31,37,40,44H,4,7-8,11,14-16,19-20,23-24H2,(H3,35,36)(H,38,42)(H,39,43)/t30-,31+/m0/s1
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4n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM108112
PNG
(US8598206, Table 6, 21)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCC2=CC=[N](O)C=C2)NS(=O)(=O)Cc2ccccc2)cc1 |r,wU:23.34,11.20,c:32,t:27,29,(11.34,2.69,;10,3.47,;10,5,;8.67,2.69,;8.67,1.15,;7.34,.38,;6,1.15,;4.67,.38,;3.33,1.15,;2,.38,;2,-1.15,;.67,1.15,;.67,2.69,;2,3.47,;2,5,;3.33,5.78,;3.33,7.31,;2,8.08,;.67,7.31,;.67,5.78,;-.67,.38,;-2,1.15,;-2,2.69,;-3.33,.38,;-3.33,-1.15,;-2,-1.93,;-2,-3.47,;-3.33,-4.23,;-3.33,-5.78,;-2,-6.54,;-2,-8.08,;-.67,-5.78,;-.67,-4.23,;-4.67,1.15,;-6,.38,;-6.77,-.95,;-5.23,-.95,;-7.34,1.15,;-8.67,.38,;-10,1.15,;-11.34,.38,;-11.34,-1.15,;-10,-1.93,;-8.67,-1.15,;6,2.69,;7.34,3.47,)|
Show InChI InChI=1S/C33H44N7O5S/c34-31(35)28-10-6-26(7-11-28)22-37-32(41)29(12-8-24-14-18-36-19-15-24)38-33(42)30(13-9-25-16-20-40(43)21-17-25)39-46(44,45)23-27-4-2-1-3-5-27/h1-7,10-11,16-17,20-21,24,29-30,36,39,43H,8-9,12-15,18-19,22-23H2,(H3,34,35)(H,37,41)(H,38,42)/t29-,30+/m0/s1
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5n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM108096
PNG
(US8598206, Table 6, 5)
Show SMILES CC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(cc2)C(N)=N)CC1 |r|
Show InChI InChI=1S/C35H51N7O5S/c1-25(43)42-21-17-27(18-22-42)10-14-32(41-48(46,47)24-29-5-3-2-4-6-29)35(45)40-31(13-9-26-15-19-38-20-16-26)34(44)39-23-28-7-11-30(12-8-28)33(36)37/h2-8,11-12,26-27,31-32,38,41H,9-10,13-24H2,1H3,(H3,36,37)(H,39,44)(H,40,45)/t31-,32+/m0/s1
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5n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM108118
PNG
(US8598206, Table 6, 1)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCn2cnnn2)NS(=O)(=O)Cc2ccccc2)cc1 |r|
Show InChI InChI=1S/C30H42N10O4S/c31-28(32)25-11-8-23(9-12-25)19-34-29(41)26(13-10-22-14-16-33-17-15-22)36-30(42)27(7-4-18-40-21-35-38-39-40)37-45(43,44)20-24-5-2-1-3-6-24/h1-3,5-6,8-9,11-12,21-22,26-27,33,37H,4,7,10,13-20H2,(H3,31,32)(H,34,41)(H,36,42)/t26-,27+/m0/s1
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5.30n/an/an/an/an/an/an/an/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibitory effect for the individual enzymes was determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem.,...


US Patent US8598206 (2013)


BindingDB Entry DOI: 10.7270/Q25T3J5F
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (Human))
BDBM50254367
PNG
((+/-)-3-[3-[4-(2-Amino-ethyl)-piperidin-1-yl]-2-(3...)
Show SMILES COc1ccc(cc1OC)-c1cccc(c1)S(=O)(=O)NC(Cc1cccc(c1)C(N)=N)C(=O)N1CCC(CCN)CC1
Show InChI InChI=1S/C31H39N5O5S/c1-40-28-10-9-24(20-29(28)41-2)23-6-4-8-26(19-23)42(38,39)35-27(18-22-5-3-7-25(17-22)30(33)34)31(37)36-15-12-21(11-14-32)13-16-36/h3-10,17,19-21,27,35H,11-16,18,32H2,1-2H3,(H3,33,34)
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5.40n/an/an/an/an/an/an/an/a



Curacyte Discovery GmbH

Curated by ChEMBL


Assay Description
Inhibition of matriptase (unknown origin)


Bioorg Med Chem Lett 19: 67-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.019
BindingDB Entry DOI: 10.7270/Q2HH6JXF
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (Human))
BDBM50254365
PNG
((+/-)-3-[3-[4-(2-Amino-ethyl)-piperidin-1-yl]-2-(4...)
Show SMILES CCOc1ccc(cc1)-c1cccc(c1)S(=O)(=O)NC(Cc1cccc(c1)C(N)=N)C(=O)N1CCC(CCN)CC1
Show InChI InChI=1S/C31H39N5O4S/c1-2-40-27-11-9-24(10-12-27)25-6-4-8-28(21-25)41(38,39)35-29(20-23-5-3-7-26(19-23)30(33)34)31(37)36-17-14-22(13-16-32)15-18-36/h3-12,19,21-22,29,35H,2,13-18,20,32H2,1H3,(H3,33,34)
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6n/an/an/an/an/an/an/an/a



Curacyte Discovery GmbH

Curated by ChEMBL


Assay Description
Inhibition of matriptase (unknown origin)


Bioorg Med Chem Lett 19: 67-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.019
BindingDB Entry DOI: 10.7270/Q2HH6JXF
More data for this
Ligand-Target Pair
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