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Compile Data Set for Download or QSAR

Found 448 hits with Last Name = 'saupe' and Initial = 'sm'   
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
Plasma kallikrein


(Homo sapiens (Human))
BDBM50380619
PNG
(CHEMBL2016865)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-c1cccc(-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]-c2ccccc2)-[#7]S(=O)(=O)[#6]-c2cccc(c2)-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-c2ccc(cc2)-[#6](-[#7])=[#7])c1 |r|
Show InChI InChI=1S/C38H44N8O6S/c39-34(40)30-17-15-26(16-18-30)22-43-35(47)33(21-27-10-4-11-28(19-27)23-44-38(41)42)45-36(48)32(14-6-9-25-7-2-1-3-8-25)46-53(51,52)24-29-12-5-13-31(20-29)37(49)50/h1-5,7-8,10-13,15-20,32-33,46H,6,9,14,21-24H2,(H3,39,40)(H,43,47)(H,45,48)(H,49,50)(H4,41,42,44)/t32-,33+/m1/s1
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0.0750n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of plasma kallikrein by dixon plot method


J Med Chem 55: 1171-80 (2012)


Article DOI: 10.1021/jm2011996
BindingDB Entry DOI: 10.7270/Q26T0NN4
More data for this
Ligand-Target Pair
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))
BDBM50425648
PNG
(CHEMBL2315243)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CCN4CCN(CC4)CCC(=O)Nc4ccc(C[C@@H](NS(=O)(=O)Cc5ccccc5)C(=O)N2)cc4)cc3)cc1 |r,wU:38.39,wD:11.10,(46.28,-21.08,;46.25,-22.61,;47.58,-23.4,;44.91,-23.37,;44.89,-24.91,;43.54,-25.65,;42.23,-24.87,;40.88,-25.62,;39.56,-24.83,;38.22,-25.58,;38.2,-27.12,;36.89,-24.79,;35.55,-25.54,;35.54,-27.08,;34.2,-27.85,;34.19,-29.38,;35.52,-30.16,;35.62,-31.71,;36.95,-32.47,;38.28,-31.7,;36.96,-34.01,;35.64,-34.78,;34.31,-34.02,;32.98,-34.79,;31.65,-34.04,;31.65,-32.51,;32.96,-31.72,;34.3,-32.49,;30.32,-31.75,;30.3,-30.22,;28.97,-29.47,;27.65,-30.24,;28.95,-27.93,;30.28,-27.15,;30.26,-25.61,;31.59,-24.83,;32.93,-25.59,;34.25,-24.82,;34.24,-23.28,;32.9,-22.51,;31.57,-23.3,;30.79,-24.63,;32.33,-24.63,;30.23,-22.53,;28.9,-23.31,;27.57,-22.54,;26.24,-23.32,;26.23,-24.86,;27.57,-25.63,;28.91,-24.86,;35.57,-22.49,;35.56,-20.95,;36.91,-23.25,;32.95,-27.13,;31.63,-27.92,;36.86,-29.39,;36.86,-27.86,;42.24,-23.33,;43.58,-22.57,)|
Show InChI InChI=1S/C43H51N9O6S/c44-41(45)34-12-6-32(7-13-34)28-46-42(55)37-26-30-8-14-35(15-9-30)47-39(53)18-20-51-22-24-52(25-23-51)21-19-40(54)48-36-16-10-31(11-17-36)27-38(43(56)49-37)50-59(57,58)29-33-4-2-1-3-5-33/h1-17,37-38,50H,18-29H2,(H3,44,45)(H,46,55)(H,47,53)(H,48,54)(H,49,56)/t37-,38+/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of human plasmin protease domain using Tos-Gly-Pro-Lys-pNA as substrate by micro plate reader analysis


J Med Chem 56: 820-31 (2013)


Article DOI: 10.1021/jm3012917
BindingDB Entry DOI: 10.7270/Q2RB75W8
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50349355
PNG
(CHEMBL1809213)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]S(=O)(=O)[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6]-c1ccc(cc1)-[#6](-[#7])=[#7] |r|
Show InChI InChI=1S/C27H38N8O4S/c28-24(29)21-13-11-19(12-14-21)17-33-25(36)23-10-6-16-35(23)26(37)22(9-4-5-15-32-27(30)31)34-40(38,39)18-20-7-2-1-3-8-20/h1-3,7-8,11-14,22-23,34H,4-6,9-10,15-18H2,(H3,28,29)(H,33,36)(H4,30,31,32)/t22-,23+/m1/s1
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0.390n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 21: 4860-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.033
BindingDB Entry DOI: 10.7270/Q2ST7Q5M
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50425654
PNG
(CHEMBL2315236)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CN4CCN(CC4)CC(=O)NCc4ccc(C[C@@H](NS(=O)(=O)Cc5ccccc5)C(=O)N2)cc4)cc3)cc1 |r,wU:37.38,wD:11.10,(75.05,-3.68,;75.03,-5.21,;76.35,-6,;73.69,-5.97,;73.66,-7.51,;72.31,-8.25,;71,-7.47,;69.65,-8.22,;68.34,-7.43,;66.99,-8.18,;66.97,-9.72,;65.67,-7.39,;64.32,-8.14,;64.31,-9.68,;62.97,-10.45,;62.96,-11.98,;64.39,-12.79,;63.08,-14.96,;63.13,-16.49,;64.47,-17.22,;61.82,-17.29,;60.47,-16.56,;59.16,-17.36,;57.82,-16.63,;57.78,-15.1,;59.08,-14.29,;60.43,-15.02,;56.43,-14.38,;56.42,-12.84,;55.08,-12.09,;57.74,-12.07,;57.73,-10.53,;59.05,-9.75,;59.04,-8.21,;60.36,-7.43,;61.7,-8.2,;63.03,-7.42,;63.01,-5.88,;61.67,-5.11,;60.34,-5.9,;59.57,-7.23,;61.11,-7.23,;59,-5.13,;57.68,-5.91,;56.34,-5.14,;55.01,-5.92,;55.01,-7.46,;56.34,-8.23,;57.68,-7.46,;64.34,-5.09,;64.33,-3.55,;65.68,-5.85,;61.72,-9.73,;60.4,-10.52,;65.63,-11.99,;65.64,-10.46,;71.01,-5.93,;72.35,-5.17,)|
Show InChI InChI=1S/C42H49N9O6S/c43-40(44)34-14-10-32(11-15-34)25-46-41(54)36-22-30-12-16-35(17-13-30)47-39(53)27-51-20-18-50(19-21-51)26-38(52)45-24-31-8-6-29(7-9-31)23-37(42(55)48-36)49-58(56,57)28-33-4-2-1-3-5-33/h1-17,36-37,49H,18-28H2,(H3,43,44)(H,45,52)(H,46,54)(H,47,53)(H,48,55)/t36-,37+/m0/s1
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0.520n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of human plasmin protease domain using Tos-Gly-Pro-Lys-pNA as substrate by micro plate reader analysis


J Med Chem 56: 820-31 (2013)


Article DOI: 10.1021/jm3012917
BindingDB Entry DOI: 10.7270/Q2RB75W8
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM141387
PNG
(US8921319, 3)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(CNC(=O)Cc4cccc(CC(=O)NCc5ccc(C[C@@H](NS(=O)(=O)Cc6ccccc6)C(=O)N2)cc5)c4)cc3)cc1 |r|
Show InChI InChI=1/C45H47N7O6S/c46-43(47)38-19-17-34(18-20-38)28-50-44(55)39-22-30-9-13-32(14-10-30)26-48-41(53)24-36-7-4-8-37(21-36)25-42(54)49-27-33-15-11-31(12-16-33)23-40(45(56)51-39)52-59(57,58)29-35-5-2-1-3-6-35/h1-21,39-40,52H,22-29H2,(H3,46,47)(H,48,53)(H,49,54)(H,50,55)(H,51,56)/t39-,40+/s2
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US Patent
0.550n/an/an/an/an/an/a8.0n/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibition constants for human plasmin (h plasmin), human plasma kallikrein (h PK), thrombin and factor Xa were determined in analogy to a previo...


US Patent US8921319 (2014)


BindingDB Entry DOI: 10.7270/Q2RX99S6
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50425656
PNG
(CHEMBL2315246)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CN4CCCN(CC4)CC(=O)Nc4ccc(C[C@@H](NS(=O)(=O)Cc5ccccc5)C(=O)N2)cc4)cc3)cc1 |r|
Show InChI InChI=1S/C42H49N9O6S/c43-40(44)33-13-7-31(8-14-33)25-45-41(54)36-23-29-9-15-34(16-10-29)46-38(52)26-50-19-4-20-51(22-21-50)27-39(53)47-35-17-11-30(12-18-35)24-37(42(55)48-36)49-58(56,57)28-32-5-2-1-3-6-32/h1-3,5-18,36-37,49H,4,19-28H2,(H3,43,44)(H,45,54)(H,46,52)(H,47,53)(H,48,55)/t36-,37+/m0/s1
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0.570n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of human plasmin protease domain using Tos-Gly-Pro-Lys-pNA as substrate by micro plate reader analysis


J Med Chem 56: 820-31 (2013)


Article DOI: 10.1021/jm3012917
BindingDB Entry DOI: 10.7270/Q2RB75W8
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM50425657
PNG
(CHEMBL2315245)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CCN4CCN(CC4)CCC(=O)Nc4cccc(C[C@@H](NS(=O)(=O)Cc5ccccc5)C(=O)N2)c4)cc3)cc1 |r,wU:39.40,wD:11.10,(23.16,-38.31,;23.14,-39.85,;24.46,-40.63,;21.8,-40.6,;21.77,-42.14,;20.42,-42.88,;19.11,-42.1,;17.76,-42.85,;16.45,-42.06,;15.1,-42.81,;15.08,-44.35,;13.78,-42.03,;12.43,-42.78,;12.42,-44.32,;11.08,-45.08,;11.07,-46.62,;12.4,-47.39,;12.39,-48.93,;11.06,-49.69,;9.74,-48.91,;11.06,-51.22,;9.72,-51.98,;8.4,-51.21,;8.41,-49.68,;7.1,-48.91,;5.76,-49.66,;5.75,-51.2,;7.08,-51.98,;4.44,-48.89,;4.45,-47.35,;5.79,-46.6,;5.8,-45.06,;8.53,-46.68,;8.51,-45.15,;7.16,-44.39,;7.15,-42.84,;8.47,-42.07,;9.81,-42.83,;11.14,-42.05,;11.12,-40.51,;9.78,-39.75,;8.45,-40.54,;7.68,-41.86,;9.22,-41.86,;7.11,-39.77,;5.79,-40.55,;4.45,-39.78,;3.12,-40.55,;3.12,-42.1,;4.45,-42.87,;5.79,-42.1,;12.45,-39.72,;12.44,-38.18,;13.79,-40.48,;9.83,-44.36,;13.74,-46.63,;13.75,-45.09,;19.12,-40.56,;20.47,-39.81,)|
Show InChI InChI=1S/C43H51N9O6S/c44-41(45)34-13-9-31(10-14-34)28-46-42(55)37-26-30-11-15-35(16-12-30)47-39(53)17-19-51-21-23-52(24-22-51)20-18-40(54)48-36-8-4-7-33(25-36)27-38(43(56)49-37)50-59(57,58)29-32-5-2-1-3-6-32/h1-16,25,37-38,50H,17-24,26-29H2,(H3,44,45)(H,46,55)(H,47,53)(H,48,54)(H,49,56)/t37-,38+/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of pig trypsin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis


J Med Chem 56: 820-31 (2013)


Article DOI: 10.1021/jm3012917
BindingDB Entry DOI: 10.7270/Q2RB75W8
More data for this
Ligand-Target Pair
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM50380619
PNG
(CHEMBL2016865)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-c1cccc(-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]-c2ccccc2)-[#7]S(=O)(=O)[#6]-c2cccc(c2)-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-c2ccc(cc2)-[#6](-[#7])=[#7])c1 |r|
Show InChI InChI=1S/C38H44N8O6S/c39-34(40)30-17-15-26(16-18-30)22-43-35(47)33(21-27-10-4-11-28(19-27)23-44-38(41)42)45-36(48)32(14-6-9-25-7-2-1-3-8-25)46-53(51,52)24-29-12-5-13-31(20-29)37(49)50/h1-5,7-8,10-13,15-20,32-33,46H,6,9,14,21-24H2,(H3,39,40)(H,43,47)(H,45,48)(H,49,50)(H4,41,42,44)/t32-,33+/m1/s1
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0.610n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of activated protein C by dixon plot method


J Med Chem 55: 1171-80 (2012)


Article DOI: 10.1021/jm2011996
BindingDB Entry DOI: 10.7270/Q26T0NN4
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50425649
PNG
(CHEMBL2315239)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CN4CCN(CC4)CC(=O)Nc4ccc(C[C@@H](NS(=O)(=O)Cc5ccccc5)C(=O)N2)cc4)cc3)cc1 |r,wU:36.37,wD:11.10,(23.09,-3.13,;23.07,-4.67,;24.39,-5.45,;21.73,-5.42,;21.7,-6.96,;20.35,-7.7,;19.04,-6.92,;17.69,-7.67,;16.38,-6.89,;15.03,-7.63,;15.01,-9.17,;13.71,-6.85,;12.36,-7.6,;12.35,-9.14,;11.01,-9.9,;11,-11.44,;12.33,-12.22,;12.32,-13.75,;10.99,-14.51,;10.98,-16.04,;9.67,-13.73,;8.33,-14.49,;7.02,-13.72,;5.69,-14.47,;5.67,-16,;6.99,-16.78,;8.33,-16.03,;4.33,-16.75,;5.78,-11.52,;7.12,-12.28,;5.77,-9.99,;7.09,-9.21,;7.08,-7.67,;8.4,-6.89,;9.74,-7.65,;11.07,-6.87,;11.05,-5.33,;9.71,-4.57,;8.38,-5.36,;7.6,-6.68,;9.15,-6.68,;7.04,-4.59,;5.72,-5.37,;4.38,-4.6,;3.05,-5.37,;3.05,-6.92,;4.38,-7.69,;5.72,-6.92,;12.38,-4.54,;12.37,-3,;13.72,-5.31,;9.76,-9.18,;8.44,-9.97,;13.67,-11.45,;13.68,-9.91,;19.05,-5.39,;20.39,-4.63,)|
Show InChI InChI=1S/C41H47N9O6S/c42-39(43)32-12-6-30(7-13-32)24-44-40(53)35-22-28-8-14-33(15-9-28)45-37(51)25-49-18-20-50(21-19-49)26-38(52)46-34-16-10-29(11-17-34)23-36(41(54)47-35)48-57(55,56)27-31-4-2-1-3-5-31/h1-17,35-36,48H,18-27H2,(H3,42,43)(H,44,53)(H,45,51)(H,46,52)(H,47,54)/t35-,36+/m0/s1
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0.680n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of human plasmin protease domain using Tos-Gly-Pro-Lys-pNA as substrate by micro plate reader analysis


J Med Chem 56: 820-31 (2013)


Article DOI: 10.1021/jm3012917
BindingDB Entry DOI: 10.7270/Q2RB75W8
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM141391
PNG
(US8921319, 15)
Show SMILES OC(=O)[C@@H]1Cc2ccc(NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N1)cc3)cc2 |r,wU:28.29,wD:3.2,(3.08,3.56,;1.6,3.96,;1.2,5.44,;.51,2.87,;.91,1.38,;2.39,.98,;2.79,-.51,;4.28,-.9,;5.37,.18,;6.86,-.21,;7.58,-1.48,;9.07,-1.08,;6.81,-2.82,;5.55,-3.27,;4.22,-2.5,;2.89,-3.27,;2.89,-4.81,;4.22,-5.58,;5.55,-4.81,;1.4,-5.21,;.31,-4.12,;-1.02,-4.89,;.31,-2.58,;-.29,-.85,;-1.62,-1.62,;-2.96,-.85,;-2.96,.69,;-4.05,1.78,;-3.65,3.27,;-4.98,4.04,;-6.32,3.27,;-6.71,4.75,;-4.73,2.84,;-7.74,2.45,;-7.74,.91,;-9.07,.14,;-9.07,-1.4,;-7.74,-2.17,;-6.4,-1.4,;-6.4,.14,;-2.31,4.04,;-2.31,5.58,;-.98,3.27,;-1.62,1.46,;-.29,.69,;4.97,1.67,;3.48,2.07,)|
Show InChI InChI=1/C33H38N6O7S/c40-30-20-38-14-16-39(17-15-38)21-31(41)35-27-12-8-24(9-13-27)19-29(33(43)44)36-32(42)28(18-23-6-10-26(34-30)11-7-23)37-47(45,46)22-25-4-2-1-3-5-25/h1-13,28-29,37H,14-22H2,(H,34,40)(H,35,41)(H,36,42)(H,43,44)/t28-,29+/s2
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US Patent
0.680n/an/an/an/an/an/a8.0n/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibition constants for human plasmin (h plasmin), human plasma kallikrein (h PK), thrombin and factor Xa were determined in analogy to a previo...


US Patent US8921319 (2014)


BindingDB Entry DOI: 10.7270/Q2RX99S6
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50425653
PNG
(CHEMBL2315237)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CN4CCCN(CC4)CC(=O)NCc4ccc(C[C@@H](NS(=O)(=O)Cc5ccccc5)C(=O)N2)cc4)cc3)cc1 |r|
Show InChI InChI=1S/C43H51N9O6S/c44-41(45)35-15-11-33(12-16-35)26-47-42(55)37-23-31-13-17-36(18-14-31)48-40(54)28-52-20-4-19-51(21-22-52)27-39(53)46-25-32-9-7-30(8-10-32)24-38(43(56)49-37)50-59(57,58)29-34-5-2-1-3-6-34/h1-3,5-18,37-38,50H,4,19-29H2,(H3,44,45)(H,46,53)(H,47,55)(H,48,54)(H,49,56)/t37-,38+/m0/s1
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0.760n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of human plasmin protease domain using Tos-Gly-Pro-Lys-pNA as substrate by micro plate reader analysis


J Med Chem 56: 820-31 (2013)


Article DOI: 10.1021/jm3012917
BindingDB Entry DOI: 10.7270/Q2RB75W8
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50380617
PNG
(CHEMBL2016873)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3cn(Cc4cccc(Cn5cc(C[C@@H](NS(=O)(=O)Cc6ccccc6)C(=O)N2)nn5)c4)nn3)cc1 |r|
Show InChI InChI=1S/C33H35N11O4S/c34-31(35)26-11-9-22(10-12-26)16-36-32(45)29-14-27-19-43(41-38-27)17-24-7-4-8-25(13-24)18-44-20-28(39-42-44)15-30(33(46)37-29)40-49(47,48)21-23-5-2-1-3-6-23/h1-13,19-20,29-30,40H,14-18,21H2,(H3,34,35)(H,36,45)(H,37,46)/t29-,30+/m0/s1
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0.770n/an/an/an/an/an/a8.0n/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibition constants for human plasmin (h plasmin), human plasma kallikrein (h PK), thrombin and factor Xa were determined in analogy to a previo...


US Patent US8921319 (2014)


BindingDB Entry DOI: 10.7270/Q2RX99S6
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50380617
PNG
(CHEMBL2016873)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3cn(Cc4cccc(Cn5cc(C[C@@H](NS(=O)(=O)Cc6ccccc6)C(=O)N2)nn5)c4)nn3)cc1 |r|
Show InChI InChI=1S/C33H35N11O4S/c34-31(35)26-11-9-22(10-12-26)16-36-32(45)29-14-27-19-43(41-38-27)17-24-7-4-8-25(13-24)18-44-20-28(39-42-44)15-30(33(46)37-29)40-49(47,48)21-23-5-2-1-3-6-23/h1-13,19-20,29-30,40H,14-18,21H2,(H3,34,35)(H,36,45)(H,37,46)/t29-,30+/m0/s1
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0.770n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of plasmin by dixon plot method


J Med Chem 55: 1171-80 (2012)


Article DOI: 10.1021/jm2011996
BindingDB Entry DOI: 10.7270/Q26T0NN4
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50380619
PNG
(CHEMBL2016865)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-c1cccc(-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]-c2ccccc2)-[#7]S(=O)(=O)[#6]-c2cccc(c2)-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-c2ccc(cc2)-[#6](-[#7])=[#7])c1 |r|
Show InChI InChI=1S/C38H44N8O6S/c39-34(40)30-17-15-26(16-18-30)22-43-35(47)33(21-27-10-4-11-28(19-27)23-44-38(41)42)45-36(48)32(14-6-9-25-7-2-1-3-8-25)46-53(51,52)24-29-12-5-13-31(20-29)37(49)50/h1-5,7-8,10-13,15-20,32-33,46H,6,9,14,21-24H2,(H3,39,40)(H,43,47)(H,45,48)(H,49,50)(H4,41,42,44)/t32-,33+/m1/s1
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0.810n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of plasmin by dixon plot method


J Med Chem 55: 1171-80 (2012)


Article DOI: 10.1021/jm2011996
BindingDB Entry DOI: 10.7270/Q26T0NN4
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50349358
PNG
(CHEMBL1809216)
Show SMILES NCCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N |r|
Show InChI InChI=1S/C26H36N6O4S/c27-15-5-4-9-22(31-37(35,36)18-20-7-2-1-3-8-20)26(34)32-16-6-10-23(32)25(33)30-17-19-11-13-21(14-12-19)24(28)29/h1-3,7-8,11-14,22-23,31H,4-6,9-10,15-18,27H2,(H3,28,29)(H,30,33)/t22-,23+/m1/s1
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1n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 21: 4860-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.033
BindingDB Entry DOI: 10.7270/Q2ST7Q5M
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))
BDBM50380623
PNG
(CHEMBL2016870)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3cccc(CNC(=O)Cc4cccc(CC(=O)NCc5cccc(C[C@@H](NS(=O)(=O)Cc6ccccc6)C(=O)N2)c5)c4)c3)cc1 |r|
Show InChI InChI=1S/C45H47N7O6S/c46-43(47)38-17-15-30(16-18-38)26-50-44(55)39-22-32-9-5-13-36(20-32)27-48-41(53)24-34-11-4-12-35(19-34)25-42(54)49-28-37-14-6-10-33(21-37)23-40(45(56)51-39)52-59(57,58)29-31-7-2-1-3-8-31/h1-21,39-40,52H,22-29H2,(H3,46,47)(H,48,53)(H,49,54)(H,50,55)(H,51,56)/t39-,40+/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of plasmin by dixon plot method


J Med Chem 55: 1171-80 (2012)


Article DOI: 10.1021/jm2011996
BindingDB Entry DOI: 10.7270/Q26T0NN4
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50380625
PNG
(CHEMBL2016872)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(OCCCCOc4ccc(C[C@@H](NS(=O)(=O)Cc5ccccc5)C(=O)N2)cc4)cc3)cc1 |r|
Show InChI InChI=1S/C37H41N5O6S/c38-35(39)30-14-8-28(9-15-30)24-40-36(43)33-22-26-10-16-31(17-11-26)47-20-4-5-21-48-32-18-12-27(13-19-32)23-34(37(44)41-33)42-49(45,46)25-29-6-2-1-3-7-29/h1-3,6-19,33-34,42H,4-5,20-25H2,(H3,38,39)(H,40,43)(H,41,44)/t33-,34+/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of plasmin by dixon plot method


J Med Chem 55: 1171-80 (2012)


Article DOI: 10.1021/jm2011996
BindingDB Entry DOI: 10.7270/Q26T0NN4
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50380623
PNG
(CHEMBL2016870)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3cccc(CNC(=O)Cc4cccc(CC(=O)NCc5cccc(C[C@@H](NS(=O)(=O)Cc6ccccc6)C(=O)N2)c5)c4)c3)cc1 |r|
Show InChI InChI=1S/C45H47N7O6S/c46-43(47)38-17-15-30(16-18-38)26-50-44(55)39-22-32-9-5-13-36(20-32)27-48-41(53)24-34-11-4-12-35(19-34)25-42(54)49-28-37-14-6-10-33(21-37)23-40(45(56)51-39)52-59(57,58)29-31-7-2-1-3-8-31/h1-21,39-40,52H,22-29H2,(H3,46,47)(H,48,53)(H,49,54)(H,50,55)(H,51,56)/t39-,40+/m0/s1
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1.10n/an/an/an/an/an/a8.0n/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibition constants for human plasmin (h plasmin), human plasma kallikrein (h PK), thrombin and factor Xa were determined in analogy to a previo...


US Patent US8921319 (2014)


BindingDB Entry DOI: 10.7270/Q2RX99S6
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50425652
PNG
(CHEMBL2315234)
Show SMILES C[C@H]1CN2CC(=O)Nc3ccc(C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N[C@@H](Cc4ccc(NC(=O)CN1C[C@H]2C)cc4)C(=O)NCc1ccc(cc1)C(N)=N)cc3 |r|
Show InChI InChI=1S/C43H51N9O6S/c1-28-24-52-26-40(54)48-36-18-12-31(13-19-36)21-38(50-59(57,58)27-33-6-4-3-5-7-33)43(56)49-37(42(55)46-22-32-8-14-34(15-9-32)41(44)45)20-30-10-16-35(17-11-30)47-39(53)25-51(28)23-29(52)2/h3-19,28-29,37-38,50H,20-27H2,1-2H3,(H3,44,45)(H,46,55)(H,47,53)(H,48,54)(H,49,56)/t28-,29+,37-,38+/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of human plasmin protease domain using Tos-Gly-Pro-Lys-pNA as substrate by micro plate reader analysis


J Med Chem 56: 820-31 (2013)


Article DOI: 10.1021/jm3012917
BindingDB Entry DOI: 10.7270/Q2RB75W8
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50425655
PNG
(CHEMBL2315247)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CCN4CCCN(CC4)CCC(=O)Nc4ccc(C[C@@H](NS(=O)(=O)Cc5ccccc5)C(=O)N2)cc4)cc3)cc1 |r|
Show InChI InChI=1S/C44H53N9O6S/c45-42(46)35-13-7-33(8-14-35)29-47-43(56)38-27-31-9-15-36(16-10-31)48-40(54)19-23-52-21-4-22-53(26-25-52)24-20-41(55)49-37-17-11-32(12-18-37)28-39(44(57)50-38)51-60(58,59)30-34-5-2-1-3-6-34/h1-3,5-18,38-39,51H,4,19-30H2,(H3,45,46)(H,47,56)(H,48,54)(H,49,55)(H,50,57)/t38-,39+/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of human plasmin protease domain using Tos-Gly-Pro-Lys-pNA as substrate by micro plate reader analysis


J Med Chem 56: 820-31 (2013)


Article DOI: 10.1021/jm3012917
BindingDB Entry DOI: 10.7270/Q2RB75W8
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50349348
PNG
(CHEMBL1809254)
Show SMILES [#6]-[#6@H](-[#7]-[#6]-c1ccc(cc1)-[#6](-[#7])=[#7])-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]S(=O)(=O)[#6]-c1ccccc1 |r|
Show InChI InChI=1S/C23H33N7O3S/c1-16(29-14-17-9-11-19(12-10-17)22(24)25)21(31)20(8-5-13-28-23(26)27)30-34(32,33)15-18-6-3-2-4-7-18/h2-4,6-7,9-12,16,20,29-30H,5,8,13-15H2,1H3,(H3,24,25)(H4,26,27,28)/t16-,20+/m0/s1
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1.40n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of factor 10a


Bioorg Med Chem Lett 21: 4860-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.033
BindingDB Entry DOI: 10.7270/Q2ST7Q5M
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
Plasminogen


(Homo sapiens (Human))
BDBM50425651
PNG
(CHEMBL2315235)
Show SMILES C[C@H]1CN2CC(=O)Nc3ccc(C[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N[C@@H](Cc4ccc(NC(=O)CN1C[C@@H]2C)cc4)C(=O)NCc1ccc(cc1)C(N)=N)cc3 |r|
Show InChI InChI=1S/C43H51N9O6S/c1-28-24-52-26-40(54)48-36-18-12-31(13-19-36)21-38(50-59(57,58)27-33-6-4-3-5-7-33)43(56)49-37(42(55)46-22-32-8-14-34(15-9-32)41(44)45)20-30-10-16-35(17-11-30)47-39(53)25-51(28)23-29(52)2/h3-19,28-29,37-38,50H,20-27H2,1-2H3,(H3,44,45)(H,46,55)(H,47,53)(H,48,54)(H,49,56)/t28-,29-,37-,38+/m0/s1
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1.60n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of human plasmin protease domain using Tos-Gly-Pro-Lys-pNA as substrate by micro plate reader analysis


J Med Chem 56: 820-31 (2013)


Article DOI: 10.1021/jm3012917
BindingDB Entry DOI: 10.7270/Q2RB75W8
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50425650
PNG
(CHEMBL2315238)
Show SMILES C[C@H]1CN2CC(=O)Nc3ccc(C[C@H](NC(=O)[C@@H](Cc4ccc(CNC(=O)CN1C[C@@H]2C)cc4)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(cc1)C(N)=N)cc3 |r|
Show InChI InChI=1S/C44H53N9O6S/c1-29-25-53-27-41(55)49-37-18-14-32(15-19-37)20-38(43(56)48-23-34-12-16-36(17-13-34)42(45)46)50-44(57)39(51-60(58,59)28-35-6-4-3-5-7-35)21-31-8-10-33(11-9-31)22-47-40(54)26-52(29)24-30(53)2/h3-19,29-30,38-39,51H,20-28H2,1-2H3,(H3,45,46)(H,47,54)(H,48,56)(H,49,55)(H,50,57)/t29-,30-,38-,39+/m0/s1
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1.70n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of human plasmin protease domain using Tos-Gly-Pro-Lys-pNA as substrate by micro plate reader analysis


J Med Chem 56: 820-31 (2013)


Article DOI: 10.1021/jm3012917
BindingDB Entry DOI: 10.7270/Q2RB75W8
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50380625
PNG
(CHEMBL2016872)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(OCCCCOc4ccc(C[C@@H](NS(=O)(=O)Cc5ccccc5)C(=O)N2)cc4)cc3)cc1 |r|
Show InChI InChI=1S/C37H41N5O6S/c38-35(39)30-14-8-28(9-15-30)24-40-36(43)33-22-26-10-16-31(17-11-26)47-20-4-5-21-48-32-18-12-27(13-19-32)23-34(37(44)41-33)42-49(45,46)25-29-6-2-1-3-7-29/h1-3,6-19,33-34,42H,4-5,20-25H2,(H3,38,39)(H,40,43)(H,41,44)/t33-,34+/m0/s1
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US Patent
1.90n/an/an/an/an/an/a8.0n/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibition constants for human plasmin (h plasmin), human plasma kallikrein (h PK), thrombin and factor Xa were determined in analogy to a previo...


US Patent US8921319 (2014)


BindingDB Entry DOI: 10.7270/Q2RX99S6
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50349344
PNG
(CHEMBL1809250)
Show SMILES [#6]-[#6]-[#6](-[#7]-[#6]-c1ccc(cc1)-[#6](-[#7])=[#7])-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]S(=O)(=O)[#6]-c1ccccc1 |r|
Show InChI InChI=1S/C24H35N7O3S/c1-2-20(30-15-17-10-12-19(13-11-17)23(25)26)22(32)21(9-6-14-29-24(27)28)31-35(33,34)16-18-7-4-3-5-8-18/h3-5,7-8,10-13,20-21,30-31H,2,6,9,14-16H2,1H3,(H3,25,26)(H4,27,28,29)/t20?,21-/m1/s1
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2.10n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of factor 10a


Bioorg Med Chem Lett 21: 4860-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.033
BindingDB Entry DOI: 10.7270/Q2ST7Q5M
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50380626
PNG
(CHEMBL2016874)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3cn(Cc4cccc(Cn5cc(C[C@@H](NS(=O)(=O)Cc6ccccc6)C(=O)N2)nn5)n4)nn3)cc1 |r|
Show InChI InChI=1S/C32H34N12O4S/c33-30(34)23-11-9-21(10-12-23)15-35-31(45)28-13-26-18-43(41-38-26)16-24-7-4-8-25(36-24)17-44-19-27(39-42-44)14-29(32(46)37-28)40-49(47,48)20-22-5-2-1-3-6-22/h1-12,18-19,28-29,40H,13-17,20H2,(H3,33,34)(H,35,45)(H,37,46)/t28-,29+/m0/s1
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2.20n/an/an/an/an/an/a8.0n/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibition constants for human plasmin (h plasmin), human plasma kallikrein (h PK), thrombin and factor Xa were determined in analogy to a previo...


US Patent US8921319 (2014)


BindingDB Entry DOI: 10.7270/Q2RX99S6
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50380626
PNG
(CHEMBL2016874)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3cn(Cc4cccc(Cn5cc(C[C@@H](NS(=O)(=O)Cc6ccccc6)C(=O)N2)nn5)n4)nn3)cc1 |r|
Show InChI InChI=1S/C32H34N12O4S/c33-30(34)23-11-9-21(10-12-23)15-35-31(45)28-13-26-18-43(41-38-26)16-24-7-4-8-25(36-24)17-44-19-27(39-42-44)14-29(32(46)37-28)40-49(47,48)20-22-5-2-1-3-6-22/h1-12,18-19,28-29,40H,13-17,20H2,(H3,33,34)(H,35,45)(H,37,46)/t28-,29+/m0/s1
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2.20n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of plasmin by dixon plot method


J Med Chem 55: 1171-80 (2012)


Article DOI: 10.1021/jm2011996
BindingDB Entry DOI: 10.7270/Q26T0NN4
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50324475
PNG
(Benzylsulfonyl-D-argininyl-proline-(4-amidinobenzy...)
Show SMILES NC(=N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N |r|
Show InChI InChI=1S/C26H36N8O4S/c27-23(28)20-12-10-18(11-13-20)16-32-24(35)22-9-5-15-34(22)25(36)21(8-4-14-31-26(29)30)33-39(37,38)17-19-6-2-1-3-7-19/h1-3,6-7,10-13,21-22,33H,4-5,8-9,14-17H2,(H3,27,28)(H,32,35)(H4,29,30,31)/t21-,22+/m1/s1
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2.40n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of factor 10a


Bioorg Med Chem Lett 21: 4860-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.033
BindingDB Entry DOI: 10.7270/Q2ST7Q5M
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50380617
PNG
(CHEMBL2016873)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3cn(Cc4cccc(Cn5cc(C[C@@H](NS(=O)(=O)Cc6ccccc6)C(=O)N2)nn5)c4)nn3)cc1 |r|
Show InChI InChI=1S/C33H35N11O4S/c34-31(35)26-11-9-22(10-12-26)16-36-32(45)29-14-27-19-43(41-38-27)17-24-7-4-8-25(13-24)18-44-20-28(39-42-44)15-30(33(46)37-29)40-49(47,48)21-23-5-2-1-3-6-23/h1-13,19-20,29-30,40H,14-18,21H2,(H3,34,35)(H,36,45)(H,37,46)/t29-,30+/m0/s1
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2.40n/an/an/an/an/an/a8.0n/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibition constants for human plasmin (h plasmin), human plasma kallikrein (h PK), thrombin and factor Xa were determined in analogy to a previo...


US Patent US8921319 (2014)


BindingDB Entry DOI: 10.7270/Q2RX99S6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50380617
PNG
(CHEMBL2016873)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3cn(Cc4cccc(Cn5cc(C[C@@H](NS(=O)(=O)Cc6ccccc6)C(=O)N2)nn5)c4)nn3)cc1 |r|
Show InChI InChI=1S/C33H35N11O4S/c34-31(35)26-11-9-22(10-12-26)16-36-32(45)29-14-27-19-43(41-38-27)17-24-7-4-8-25(13-24)18-44-20-28(39-42-44)15-30(33(46)37-29)40-49(47,48)21-23-5-2-1-3-6-23/h1-13,19-20,29-30,40H,14-18,21H2,(H3,34,35)(H,36,45)(H,37,46)/t29-,30+/m0/s1
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2.40n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of plasma kallikrein by dixon plot method


J Med Chem 55: 1171-80 (2012)


Article DOI: 10.1021/jm2011996
BindingDB Entry DOI: 10.7270/Q26T0NN4
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
Plasminogen


(Homo sapiens (Human))
BDBM141389
PNG
(US8921319, 10)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(OC\C=C/COc4ccc(C[C@@H](NS(=O)(=O)Cc5ccccc5)C(=O)N2)cc4)cc3)cc1 |r,c:19|
Show InChI InChI=1/C37H39N5O6S/c38-35(39)30-14-8-28(9-15-30)24-40-36(43)33-22-26-10-16-31(17-11-26)47-20-4-5-21-48-32-18-12-27(13-19-32)23-34(37(44)41-33)42-49(45,46)25-29-6-2-1-3-7-29/h1-19,33-34,42H,20-25H2,(H3,38,39)(H,40,43)(H,41,44)/b5-4-/t33-,34+/s2
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2.5n/an/an/an/an/an/a8.0n/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibition constants for human plasmin (h plasmin), human plasma kallikrein (h PK), thrombin and factor Xa were determined in analogy to a previo...


US Patent US8921319 (2014)


BindingDB Entry DOI: 10.7270/Q2RX99S6
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50380624
PNG
(CHEMBL2016871)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(OCC=CCOc4ccc(C[C@@H](NS(=O)(=O)Cc5ccccc5)C(=O)N2)cc4)cc3)cc1 |r|
Show InChI InChI=1S/C37H39N5O6S/c38-35(39)30-14-8-28(9-15-30)24-40-36(43)33-22-26-10-16-31(17-11-26)47-20-4-5-21-48-32-18-12-27(13-19-32)23-34(37(44)41-33)42-49(45,46)25-29-6-2-1-3-7-29/h1-19,33-34,42H,20-25H2,(H3,38,39)(H,40,43)(H,41,44)/t33-,34+/m0/s1
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2.5n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of plasmin by dixon plot method


J Med Chem 55: 1171-80 (2012)


Article DOI: 10.1021/jm2011996
BindingDB Entry DOI: 10.7270/Q26T0NN4
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50349355
PNG
(CHEMBL1809213)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6]-[#6@@H](-[#7]S(=O)(=O)[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6]-c1ccc(cc1)-[#6](-[#7])=[#7] |r|
Show InChI InChI=1S/C27H38N8O4S/c28-24(29)21-13-11-19(12-14-21)17-33-25(36)23-10-6-16-35(23)26(37)22(9-4-5-15-32-27(30)31)34-40(38,39)18-20-7-2-1-3-8-20/h1-3,7-8,11-14,22-23,34H,4-6,9-10,15-18H2,(H3,28,29)(H,33,36)(H4,30,31,32)/t22-,23+/m1/s1
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2.70n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of factor 10a


Bioorg Med Chem Lett 21: 4860-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.033
BindingDB Entry DOI: 10.7270/Q2ST7Q5M
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM50425656
PNG
(CHEMBL2315246)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CN4CCCN(CC4)CC(=O)Nc4ccc(C[C@@H](NS(=O)(=O)Cc5ccccc5)C(=O)N2)cc4)cc3)cc1 |r|
Show InChI InChI=1S/C42H49N9O6S/c43-40(44)33-13-7-31(8-14-33)25-45-41(54)36-23-29-9-15-34(16-10-29)46-38(52)26-50-19-4-20-51(22-21-50)27-39(53)47-35-17-11-30(12-18-35)24-37(42(55)48-36)49-58(56,57)28-32-5-2-1-3-6-32/h1-3,5-18,36-37,49H,4,19-28H2,(H3,43,44)(H,45,54)(H,46,52)(H,47,53)(H,48,55)/t36-,37+/m0/s1
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3n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of pig trypsin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis


J Med Chem 56: 820-31 (2013)


Article DOI: 10.1021/jm3012917
BindingDB Entry DOI: 10.7270/Q2RB75W8
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
Plasminogen


(Homo sapiens (Human))
BDBM50380629
PNG
(CHEMBL2016877)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]S([#6])(=O)=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6]=O |r|
Show InChI InChI=1S/C28H46N10O8S/c1-17(40)35-21(6-4-13-34-28(31)32)24(42)37-22(11-14-47(2,45)46)25(43)38-23(15-18-7-9-20(41)10-8-18)26(44)36-19(16-39)5-3-12-33-27(29)30/h7-10,16,19,21-23,41H,3-6,11-15H2,1-2H3,(H,35,40)(H,36,44)(H,37,42)(H,38,43)(H4,29,30,33)(H4,31,32,34)/t19-,21-,22-,23-/m0/s1
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3.08n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of plasmin by dixon plot method


J Med Chem 55: 1171-80 (2012)


Article DOI: 10.1021/jm2011996
BindingDB Entry DOI: 10.7270/Q26T0NN4
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50425661
PNG
(CHEMBL2315240)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3cccc(NC(=O)CN4CCN(CC4)CC(=O)Nc4cccc(C[C@@H](NS(=O)(=O)Cc5ccccc5)C(=O)N2)c4)c3)cc1 |r,wU:38.39,wD:11.10,(46.63,-3.72,;46.61,-5.26,;47.93,-6.04,;45.27,-6.01,;45.24,-7.55,;43.89,-8.29,;42.58,-7.51,;41.23,-8.26,;39.92,-7.47,;38.57,-8.22,;38.55,-9.76,;37.25,-7.44,;35.9,-8.19,;35.89,-9.73,;34.55,-10.49,;34.54,-12.03,;35.87,-12.8,;37.21,-12.04,;38.54,-12.81,;38.53,-14.34,;39.86,-15.11,;36.03,-17.42,;34.69,-16.66,;33.37,-17.44,;32.04,-16.69,;32.03,-15.16,;33.34,-14.37,;34.68,-15.13,;30.7,-14.41,;30.68,-12.88,;29.34,-12.12,;32,-12.09,;31.98,-10.56,;30.63,-9.8,;30.62,-8.25,;31.95,-7.48,;33.28,-8.24,;34.61,-7.46,;34.59,-5.92,;33.25,-5.16,;31.92,-5.95,;31.15,-7.27,;32.69,-7.27,;30.58,-5.18,;29.26,-5.96,;27.92,-5.19,;26.59,-5.96,;26.59,-7.51,;27.92,-8.28,;29.26,-7.51,;35.92,-5.13,;35.91,-3.59,;37.26,-5.89,;33.3,-9.77,;37.22,-10.5,;42.59,-5.97,;43.93,-5.22,)|
Show InChI InChI=1S/C41H47N9O6S/c42-39(43)32-14-12-28(13-15-32)24-44-40(53)35-22-30-8-4-10-33(20-30)45-37(51)25-49-16-18-50(19-17-49)26-38(52)46-34-11-5-9-31(21-34)23-36(41(54)47-35)48-57(55,56)27-29-6-2-1-3-7-29/h1-15,20-21,35-36,48H,16-19,22-27H2,(H3,42,43)(H,44,53)(H,45,51)(H,46,52)(H,47,54)/t35-,36+/m0/s1
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3.20n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis


J Med Chem 56: 820-31 (2013)


Article DOI: 10.1021/jm3012917
BindingDB Entry DOI: 10.7270/Q2RB75W8
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM50425661
PNG
(CHEMBL2315240)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3cccc(NC(=O)CN4CCN(CC4)CC(=O)Nc4cccc(C[C@@H](NS(=O)(=O)Cc5ccccc5)C(=O)N2)c4)c3)cc1 |r,wU:38.39,wD:11.10,(46.63,-3.72,;46.61,-5.26,;47.93,-6.04,;45.27,-6.01,;45.24,-7.55,;43.89,-8.29,;42.58,-7.51,;41.23,-8.26,;39.92,-7.47,;38.57,-8.22,;38.55,-9.76,;37.25,-7.44,;35.9,-8.19,;35.89,-9.73,;34.55,-10.49,;34.54,-12.03,;35.87,-12.8,;37.21,-12.04,;38.54,-12.81,;38.53,-14.34,;39.86,-15.11,;36.03,-17.42,;34.69,-16.66,;33.37,-17.44,;32.04,-16.69,;32.03,-15.16,;33.34,-14.37,;34.68,-15.13,;30.7,-14.41,;30.68,-12.88,;29.34,-12.12,;32,-12.09,;31.98,-10.56,;30.63,-9.8,;30.62,-8.25,;31.95,-7.48,;33.28,-8.24,;34.61,-7.46,;34.59,-5.92,;33.25,-5.16,;31.92,-5.95,;31.15,-7.27,;32.69,-7.27,;30.58,-5.18,;29.26,-5.96,;27.92,-5.19,;26.59,-5.96,;26.59,-7.51,;27.92,-8.28,;29.26,-7.51,;35.92,-5.13,;35.91,-3.59,;37.26,-5.89,;33.3,-9.77,;37.22,-10.5,;42.59,-5.97,;43.93,-5.22,)|
Show InChI InChI=1S/C41H47N9O6S/c42-39(43)32-14-12-28(13-15-32)24-44-40(53)35-22-30-8-4-10-33(20-30)45-37(51)25-49-16-18-50(19-17-49)26-38(52)46-34-11-5-9-31(21-34)23-36(41(54)47-35)48-57(55,56)27-29-6-2-1-3-7-29/h1-15,20-21,35-36,48H,16-19,22-27H2,(H3,42,43)(H,44,53)(H,45,51)(H,46,52)(H,47,54)/t35-,36+/m0/s1
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3.40n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of pig trypsin using CH3SO2-D-Cha-Gly-Arg-pNA as substrate after 5 to 10 mins by micro plate reader analysis


J Med Chem 56: 820-31 (2013)


Article DOI: 10.1021/jm3012917
BindingDB Entry DOI: 10.7270/Q2RB75W8
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50324475
PNG
(Benzylsulfonyl-D-argininyl-proline-(4-amidinobenzy...)
Show SMILES NC(=N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N |r|
Show InChI InChI=1S/C26H36N8O4S/c27-23(28)20-12-10-18(11-13-20)16-32-24(35)22-9-5-15-34(22)25(36)21(8-4-14-31-26(29)30)33-39(37,38)17-19-6-2-1-3-7-19/h1-3,6-7,10-13,21-22,33H,4-5,8-9,14-17H2,(H3,27,28)(H,32,35)(H4,29,30,31)/t21-,22+/m1/s1
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3.5n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 21: 4860-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.033
BindingDB Entry DOI: 10.7270/Q2ST7Q5M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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))
BDBM50425657
PNG
(CHEMBL2315245)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CCN4CCN(CC4)CCC(=O)Nc4cccc(C[C@@H](NS(=O)(=O)Cc5ccccc5)C(=O)N2)c4)cc3)cc1 |r,wU:39.40,wD:11.10,(23.16,-38.31,;23.14,-39.85,;24.46,-40.63,;21.8,-40.6,;21.77,-42.14,;20.42,-42.88,;19.11,-42.1,;17.76,-42.85,;16.45,-42.06,;15.1,-42.81,;15.08,-44.35,;13.78,-42.03,;12.43,-42.78,;12.42,-44.32,;11.08,-45.08,;11.07,-46.62,;12.4,-47.39,;12.39,-48.93,;11.06,-49.69,;9.74,-48.91,;11.06,-51.22,;9.72,-51.98,;8.4,-51.21,;8.41,-49.68,;7.1,-48.91,;5.76,-49.66,;5.75,-51.2,;7.08,-51.98,;4.44,-48.89,;4.45,-47.35,;5.79,-46.6,;5.8,-45.06,;8.53,-46.68,;8.51,-45.15,;7.16,-44.39,;7.15,-42.84,;8.47,-42.07,;9.81,-42.83,;11.14,-42.05,;11.12,-40.51,;9.78,-39.75,;8.45,-40.54,;7.68,-41.86,;9.22,-41.86,;7.11,-39.77,;5.79,-40.55,;4.45,-39.78,;3.12,-40.55,;3.12,-42.1,;4.45,-42.87,;5.79,-42.1,;12.45,-39.72,;12.44,-38.18,;13.79,-40.48,;9.83,-44.36,;13.74,-46.63,;13.75,-45.09,;19.12,-40.56,;20.47,-39.81,)|
Show InChI InChI=1S/C43H51N9O6S/c44-41(45)34-13-9-31(10-14-34)28-46-42(55)37-26-30-11-15-35(16-12-30)47-39(53)17-19-51-21-23-52(24-22-51)20-18-40(54)48-36-8-4-7-33(25-36)27-38(43(56)49-37)50-59(57,58)29-32-5-2-1-3-6-32/h1-16,25,37-38,50H,17-24,26-29H2,(H3,44,45)(H,46,55)(H,47,53)(H,48,54)(H,49,56)/t37-,38+/m0/s1
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4n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of human plasmin protease domain using Tos-Gly-Pro-Lys-pNA as substrate by micro plate reader analysis


J Med Chem 56: 820-31 (2013)


Article DOI: 10.1021/jm3012917
BindingDB Entry DOI: 10.7270/Q2RB75W8
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50380616
PNG
(CHEMBL2016869)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3cccc(CNC(=O)CN4CCN(CC4)CC(=O)NCc4cccc(C[C@@H](NS(=O)(=O)Cc5ccccc5)C(=O)N2)c4)c3)cc1 |r,wU:11.10,wD:40.41,(10.73,-8.05,;9.41,-8.84,;9.42,-10.38,;8.06,-8.08,;6.74,-8.86,;5.4,-8.11,;5.39,-6.57,;4.05,-5.81,;4.03,-4.27,;2.69,-3.51,;1.36,-4.3,;2.68,-1.97,;4,-1.18,;3.98,.36,;2.63,1.11,;2.61,2.65,;3.94,3.43,;5.27,2.67,;6.6,3.46,;6.58,5,;7.91,5.78,;9.25,5.02,;7.89,7.32,;6.55,8.08,;5.22,7.29,;3.88,8.05,;3.87,9.59,;5.19,10.38,;6.53,9.62,;2.53,10.35,;1.21,9.57,;-.13,10.33,;1.22,8.03,;-.11,7.25,;-.09,5.71,;1.25,4.94,;1.26,3.4,;-.07,2.63,;-1.41,3.4,;-2.73,2.62,;-2.73,1.08,;-4.06,.3,;-5.39,1.07,;-6.17,2.41,;-4.63,2.41,;-6.72,.29,;-8.06,1.05,;-8.06,2.59,;-9.4,3.35,;-10.73,2.58,;-10.72,1.03,;-9.38,.27,;-1.39,.32,;-.06,1.09,;-1.38,-1.22,;-1.42,4.93,;5.3,1.14,;6.7,-5.78,;8.04,-6.53,)|
Show InChI InChI=1S/C43H51N9O6S/c44-41(45)36-14-12-30(13-15-36)24-48-42(55)37-22-32-8-4-10-34(20-32)25-46-39(53)27-51-16-18-52(19-17-51)28-40(54)47-26-35-11-5-9-33(21-35)23-38(43(56)49-37)50-59(57,58)29-31-6-2-1-3-7-31/h1-15,20-21,37-38,50H,16-19,22-29H2,(H3,44,45)(H,46,53)(H,47,54)(H,48,55)(H,49,56)/t37-,38+/m0/s1
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4.10n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of plasmin by dixon plot method


J Med Chem 55: 1171-80 (2012)


Article DOI: 10.1021/jm2011996
BindingDB Entry DOI: 10.7270/Q26T0NN4
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50380616
PNG
(CHEMBL2016869)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3cccc(CNC(=O)CN4CCN(CC4)CC(=O)NCc4cccc(C[C@@H](NS(=O)(=O)Cc5ccccc5)C(=O)N2)c4)c3)cc1 |r,wU:11.10,wD:40.41,(10.73,-8.05,;9.41,-8.84,;9.42,-10.38,;8.06,-8.08,;6.74,-8.86,;5.4,-8.11,;5.39,-6.57,;4.05,-5.81,;4.03,-4.27,;2.69,-3.51,;1.36,-4.3,;2.68,-1.97,;4,-1.18,;3.98,.36,;2.63,1.11,;2.61,2.65,;3.94,3.43,;5.27,2.67,;6.6,3.46,;6.58,5,;7.91,5.78,;9.25,5.02,;7.89,7.32,;6.55,8.08,;5.22,7.29,;3.88,8.05,;3.87,9.59,;5.19,10.38,;6.53,9.62,;2.53,10.35,;1.21,9.57,;-.13,10.33,;1.22,8.03,;-.11,7.25,;-.09,5.71,;1.25,4.94,;1.26,3.4,;-.07,2.63,;-1.41,3.4,;-2.73,2.62,;-2.73,1.08,;-4.06,.3,;-5.39,1.07,;-6.17,2.41,;-4.63,2.41,;-6.72,.29,;-8.06,1.05,;-8.06,2.59,;-9.4,3.35,;-10.73,2.58,;-10.72,1.03,;-9.38,.27,;-1.39,.32,;-.06,1.09,;-1.38,-1.22,;-1.42,4.93,;5.3,1.14,;6.7,-5.78,;8.04,-6.53,)|
Show InChI InChI=1S/C43H51N9O6S/c44-41(45)36-14-12-30(13-15-36)24-48-42(55)37-22-32-8-4-10-34(20-32)25-46-39(53)27-51-16-18-52(19-17-51)28-40(54)47-26-35-11-5-9-33(21-35)23-38(43(56)49-37)50-59(57,58)29-31-6-2-1-3-7-31/h1-15,20-21,37-38,50H,16-19,22-29H2,(H3,44,45)(H,46,53)(H,47,54)(H,48,55)(H,49,56)/t37-,38+/m0/s1
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US Patent
4.90n/an/an/an/an/an/a8.0n/a



The Medicines Company (Leipzig) GmbH

US Patent


Assay Description
The inhibition constants for human plasmin (h plasmin), human plasma kallikrein (h PK), thrombin and factor Xa were determined in analogy to a previo...


US Patent US8921319 (2014)


BindingDB Entry DOI: 10.7270/Q2RX99S6
More data for this
Ligand-Target Pair
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM50380620
PNG
(CHEMBL2016866)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCC(=O)NCc3cccc(CNC(=O)CC[C@@H](NS(=O)(=O)Cc4ccccc4)C(=O)N2)c3)cc1 |r|
Show InChI InChI=1S/C33H39N7O6S/c34-31(35)26-11-9-22(10-12-26)18-38-32(43)27-13-15-29(41)36-19-24-7-4-8-25(17-24)20-37-30(42)16-14-28(33(44)39-27)40-47(45,46)21-23-5-2-1-3-6-23/h1-12,17,27-28,40H,13-16,18-21H2,(H3,34,35)(H,36,41)(H,37,42)(H,38,43)(H,39,44)/t27-,28+/m0/s1
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5.10n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of activated protein C by dixon plot method


J Med Chem 55: 1171-80 (2012)


Article DOI: 10.1021/jm2011996
BindingDB Entry DOI: 10.7270/Q26T0NN4
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50425658
PNG
(CHEMBL2315244)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3cccc(NC(=O)CCN4CCN(CC4)CCC(=O)Nc4ccc(C[C@@H](NS(=O)(=O)Cc5ccccc5)C(=O)N2)cc4)c3)cc1 |r,wU:39.40,wD:11.10,(72.19,-20.4,;72.17,-21.94,;73.49,-22.72,;70.83,-22.69,;70.8,-24.23,;69.45,-24.97,;68.14,-24.19,;66.79,-24.94,;65.48,-24.16,;64.13,-24.9,;64.11,-26.44,;62.81,-24.12,;61.46,-24.87,;61.45,-26.41,;60.11,-27.17,;60.1,-28.71,;61.43,-29.49,;62.77,-28.72,;64.19,-31.03,;62.87,-31.8,;61.53,-31.04,;62.87,-33.33,;61.55,-34.11,;60.22,-33.35,;58.89,-34.12,;57.57,-33.36,;57.56,-31.83,;58.87,-31.05,;60.21,-31.81,;56.23,-31.08,;56.21,-29.55,;54.88,-28.79,;53.56,-29.57,;54.87,-27.26,;56.19,-26.48,;56.18,-24.94,;57.5,-24.16,;58.84,-24.92,;60.17,-24.14,;60.15,-22.6,;58.81,-21.84,;57.48,-22.63,;56.7,-23.95,;58.25,-23.95,;56.14,-21.86,;54.82,-22.64,;53.48,-21.87,;52.15,-22.64,;52.15,-24.19,;53.48,-24.96,;54.82,-24.19,;61.48,-21.81,;61.47,-20.27,;62.82,-22.58,;58.86,-26.45,;57.54,-27.24,;62.78,-27.18,;68.15,-22.66,;69.49,-21.9,)|
Show InChI InChI=1S/C43H51N9O6S/c44-41(45)34-13-9-31(10-14-34)28-46-42(55)37-27-33-7-4-8-36(25-33)48-40(54)18-20-52-23-21-51(22-24-52)19-17-39(53)47-35-15-11-30(12-16-35)26-38(43(56)49-37)50-59(57,58)29-32-5-2-1-3-6-32/h1-16,25,37-38,50H,17-24,26-29H2,(H3,44,45)(H,46,55)(H,47,53)(H,48,54)(H,49,56)/t37-,38+/m0/s1
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5.10n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of human plasmin protease domain using Tos-Gly-Pro-Lys-pNA as substrate by micro plate reader analysis


J Med Chem 56: 820-31 (2013)


Article DOI: 10.1021/jm3012917
BindingDB Entry DOI: 10.7270/Q2RB75W8
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50349333
PNG
(CHEMBL1809238)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(=O)N2CCN(CC2)c2ncccn2)NS(=O)(=O)Cc2ccccc2)cc1 |r|
Show InChI InChI=1S/C33H41N9O5S/c34-30(35)26-11-9-24(10-12-26)22-38-31(44)28-8-4-17-42(28)32(45)27(39-48(46,47)23-25-6-2-1-3-7-25)13-14-29(43)40-18-20-41(21-19-40)33-36-15-5-16-37-33/h1-3,5-7,9-12,15-16,27-28,39H,4,8,13-14,17-23H2,(H3,34,35)(H,38,44)/t27-,28+/m1/s1
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5.20n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 21: 4860-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.033
BindingDB Entry DOI: 10.7270/Q2ST7Q5M
More data for this
Ligand-Target Pair
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