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Compile Data Set for Download or QSAR

Found 302 hits Enz. Inhib. hit(s) with all data for entry = 10335   
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))
BDBM416718
PNG
(1-(3-(aminomethyl)phenyl)-N-(2-fluoro-5-(phenyl(pr...)
Show SMILES CCCN(c1ccccc1)c1ccc(F)c(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1
Show InChI InChI=1S/C27H25F4N5O/c1-2-13-35(19-8-4-3-5-9-19)20-11-12-22(28)23(15-20)33-26(37)24-16-25(27(29,30)31)34-36(24)21-10-6-7-18(14-21)17-32/h3-12,14-16H,2,13,17,32H2,1H3,(H,33,37)
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Assay Description
The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416720
PNG
(1-(3-(aminomethyl)phenyl)-N-(2-fluoro-3-(phenyl(pr...)
Show SMILES CCCN(c1ccccc1)c1cccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1F
Show InChI InChI=1S/C27H25F4N5O/c1-2-14-35(19-9-4-3-5-10-19)22-13-7-12-21(25(22)28)33-26(37)23-16-24(27(29,30)31)34-36(23)20-11-6-8-18(15-20)17-32/h3-13,15-16H,2,14,17,32H2,1H3,(H,33,37)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416721
PNG
(Racemic 1-(3-(aminomethyl)phenyl)-N-(3-((cycloprop...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(OCC1CC1)c1ccccn1)C(F)(F)F
Show InChI InChI=1S/C28H26F3N5O2/c29-28(30,31)25-15-24(36(35-25)22-8-3-5-19(13-22)16-32)27(37)34-21-7-4-6-20(14-21)26(38-17-18-10-11-18)23-9-1-2-12-33-23/h1-9,12-15,18,26H,10-11,16-17,32H2,(H,34,37)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416725
PNG
(Racemic 1-(3-(aminomethyl)phenyl)-N-(3-((cycloprop...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(OCC1CC1)c1cccnc1)C(F)(F)F
Show InChI InChI=1S/C28H26F3N5O2/c29-28(30,31)25-14-24(36(35-25)23-8-1-4-19(12-23)15-32)27(37)34-22-7-2-5-20(13-22)26(38-17-18-9-10-18)21-6-3-11-33-16-21/h1-8,11-14,16,18,26H,9-10,15,17,32H2,(H,34,37)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416730
PNG
(1-(3-(aminomethyl)phenyl)-N-(3-(3-cyclopropyl-1-ph...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(CCC1CC1)c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C30H29F3N4O/c31-30(32,33)28-18-27(37(36-28)25-11-4-6-21(16-25)19-34)29(38)35-24-10-5-9-23(17-24)26(15-14-20-12-13-20)22-7-2-1-3-8-22/h1-11,16-18,20,26H,12-15,19,34H2,(H,35,38)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416733
PNG
(1-(3-(Aminomethyl)phenyl)-N-(3-(((cyclopropylmethy...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1cccnc1)C(F)(F)F
Show InChI InChI=1S/C28H27F3N6O/c29-28(30,31)25-14-24(37(36-25)23-8-1-4-19(12-23)15-32)27(38)35-22-7-2-5-20(13-22)26(34-16-18-9-10-18)21-6-3-11-33-17-21/h1-8,11-14,17-18,26,34H,9-10,15-16,32H2,(H,35,38)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416736
PNG
(1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethox...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(F)cc(c1)C(OCC1CC1)c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C29H26F4N4O2/c30-22-12-21(27(39-17-18-9-10-18)20-6-2-1-3-7-20)13-23(14-22)35-28(38)25-15-26(29(31,32)33)36-37(25)24-8-4-5-19(11-24)16-34/h1-8,11-15,18,27H,9-10,16-17,34H2,(H,35,38)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416739
PNG
(1-(3-(aminomethyl)phenyl)-N-(3-((2-cyclopropylethy...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)N(CCC1CC1)c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C29H28F3N5O/c30-29(31,32)27-18-26(37(35-27)25-11-4-6-21(16-25)19-33)28(38)34-22-7-5-10-24(17-22)36(15-14-20-12-13-20)23-8-2-1-3-9-23/h1-11,16-18,20H,12-15,19,33H2,(H,34,38)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416742
PNG
(1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethyl...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(C(NCC2CC2)c2ccccc2)c1F)C(F)(F)F
Show InChI InChI=1S/C29H27F4N5O/c30-26-22(27(35-17-18-12-13-18)20-7-2-1-3-8-20)10-5-11-23(26)36-28(39)24-15-25(29(31,32)33)37-38(24)21-9-4-6-19(14-21)16-34/h1-11,14-15,18,27,35H,12-13,16-17,34H2,(H,36,39)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416745
PNG
(1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethox...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(OCC1CC1)c1nccs1)C(F)(F)F
Show InChI InChI=1S/C26H24F3N5O2S/c27-26(28,29)22-13-21(34(33-22)20-6-1-3-17(11-20)14-30)24(35)32-19-5-2-4-18(12-19)23(25-31-9-10-37-25)36-15-16-7-8-16/h1-6,9-13,16,23H,7-8,14-15,30H2,(H,32,35)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM528593
PNG
(US11192861, Compound 34c)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(OCC1CC1)c1ccccc1)C(F)F
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416748
PNG
(1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethyl...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1ccccn1)C(F)(F)F
Show InChI InChI=1S/C28H27F3N6O/c29-28(30,31)25-15-24(37(36-25)22-8-3-5-19(13-22)16-32)27(38)35-21-7-4-6-20(14-21)26(34-17-18-10-11-18)23-9-1-2-12-33-23/h1-9,12-15,18,26,34H,10-11,16-17,32H2,(H,35,38)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416751
PNG
(Racemic 1-(3-(aminomethyl)phenyl)-N-(3-(3-cyclopro...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(O)(CCC1CC1)c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C30H29F3N4O2/c31-30(32,33)27-18-26(37(36-27)25-11-4-6-21(16-25)19-34)28(38)35-24-10-5-9-23(17-24)29(39,15-14-20-12-13-20)22-7-2-1-3-8-22/h1-11,16-18,20,39H,12-15,19,34H2,(H,35,38)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416757
PNG
(1-(3-(aminomethyl)phenyl)-N-(3-(3-cyclopropyl-1-(1...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(CCC1CC1)n1ccnc1)C(F)(F)F
Show InChI InChI=1S/C27H27F3N6O/c28-27(29,30)25-15-24(36(34-25)22-6-1-3-19(13-22)16-31)26(37)33-21-5-2-4-20(14-21)23(10-9-18-7-8-18)35-12-11-32-17-35/h1-6,11-15,17-18,23H,7-10,16,31H2,(H,33,37)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM439345
PNG
(US10633345, Compound 91a | US10689346, Compound 91...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(=CCC1CC1)c1ccccc1)C(F)(F)F |w:23.26|
Show InChI InChI=1S/C30H27F3N4O/c31-30(32,33)28-18-27(37(36-28)25-11-4-6-21(16-25)19-34)29(38)35-24-10-5-9-23(17-24)26(15-14-20-12-13-20)22-7-2-1-3-8-22/h1-11,15-18,20H,12-14,19,34H2,(H,35,38)/b26-15+
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM439347
PNG
(US10633345, Compound 41e | US10689346, Compound 41...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C29H28F3N5O/c30-29(31,32)26-16-25(37(36-26)24-11-4-6-20(14-24)17-33)28(38)35-23-10-5-9-22(15-23)27(34-18-19-12-13-19)21-7-2-1-3-8-21/h1-11,14-16,19,27,34H,12-13,17-18,33H2,(H,35,38)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM528609
PNG
(US11192861, Compound 86g)
Show SMILES FC(F)(F)c1cc(C(=O)Nc2cccc(c2)C(NCC2CC2)c2ccncc2)n(n1)-c1ccccc1
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM528611
PNG
(US11192861, Compound 74a)
Show SMILES CC(C)(C)OC(=O)NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(OCCC1CC1)c1ccccc1)C(F)(F)F
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416767
PNG
(1-(3-(aminomethyl)phenyl)-N-(3-(3-cyclopropyl-1-hy...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(O)(CCC1CC1)c1ccccn1)C(F)(F)F
Show InChI InChI=1S/C29H28F3N5O2/c30-29(31,32)26-17-24(37(36-26)23-8-3-5-20(15-23)18-33)27(38)35-22-7-4-6-21(16-22)28(39,13-12-19-10-11-19)25-9-1-2-14-34-25/h1-9,14-17,19,39H,10-13,18,33H2,(H,35,38)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416770
PNG
(Racemic 1-(3-(aminomethyl)phenyl)-N-(3-(3-cyclopro...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(O)(CCC1CC1)c1cccnc1)C(F)(F)F
Show InChI InChI=1S/C29H28F3N5O2/c30-29(31,32)26-16-25(37(36-26)24-8-1-4-20(14-24)17-33)27(38)35-23-7-2-5-21(15-23)28(39,12-11-19-9-10-19)22-6-3-13-34-18-22/h1-8,13-16,18-19,39H,9-12,17,33H2,(H,35,38)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416773
PNG
(1-(3-(aminomethyl)phenyl)-N-(5-(((cyclopropylmethy...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(NCC1CC1)c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C29H27F4N5O/c30-23-12-11-21(27(35-17-18-9-10-18)20-6-2-1-3-7-20)14-24(23)36-28(39)25-15-26(29(31,32)33)37-38(25)22-8-4-5-19(13-22)16-34/h1-8,11-15,18,27,35H,9-10,16-17,34H2,(H,36,39)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416774
PNG
(1-(3-(aminomethyl)phenyl)-N-(3-(3-cyclopropyl-1-hy...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(O)(CCC1CC1)c1ccncc1)C(F)(F)F
Show InChI InChI=1S/C29H28F3N5O2/c30-29(31,32)26-17-25(37(36-26)24-6-1-3-20(15-24)18-33)27(38)35-23-5-2-4-22(16-23)28(39,12-9-19-7-8-19)21-10-13-34-14-11-21/h1-6,10-11,13-17,19,39H,7-9,12,18,33H2,(H,35,38)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416775
PNG
(1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethox...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(OCC1CC1)c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C29H27F3N4O2/c30-29(31,32)26-16-25(36(35-26)24-11-4-6-20(14-24)17-33)28(37)34-23-10-5-9-22(15-23)27(38-18-19-12-13-19)21-7-2-1-3-8-21/h1-11,14-16,19,27H,12-13,17-18,33H2,(H,34,37)
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BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416777
PNG
(1-(3-(aminomethyl)phenyl)-N-(3-(((cyclopropylmethy...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1cn[nH]c1)C(F)(F)F
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416779
PNG
(1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethox...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(C(OCC2CC2)c2ccccc2)c1F)C(F)(F)F
Show InChI InChI=1S/C29H26F4N4O2/c30-26-22(27(39-17-18-12-13-18)20-7-2-1-3-8-20)10-5-11-23(26)35-28(38)24-15-25(29(31,32)33)36-37(24)21-9-4-6-19(14-21)16-34/h1-11,14-15,18,27H,12-13,16-17,34H2,(H,35,38)
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416780
PNG
(1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethyl...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1nccs1)C(F)(F)F
Show InChI InChI=1S/C26H25F3N6OS/c27-26(28,29)22-13-21(35(34-22)20-6-1-3-17(11-20)14-30)24(36)33-19-5-2-4-18(12-19)23(25-31-9-10-37-25)32-15-16-7-8-16/h1-6,9-13,16,23,32H,7-8,14-15,30H2,(H,33,36)
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416782
PNG
(1-(3-(Aminomethyl)phenyl)-N-(3-((cyclopropylmethyl...)
Show SMILES COc1cccc(c1)C(NCC1CC1)c1cccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1
Show InChI InChI=1S/C30H30F3N5O2/c1-40-25-10-4-7-22(15-25)28(35-18-19-11-12-19)21-6-3-8-23(14-21)36-29(39)26-16-27(30(31,32)33)37-38(26)24-9-2-5-20(13-24)17-34/h2-10,13-16,19,28,35H,11-12,17-18,34H2,1H3,(H,36,39)
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416783
PNG
(2-(3-Aminomethyl-phenyl)-5-trifluoromethyl-2H-pyra...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1ccc2ccccc2c1)C(F)(F)F
Show InChI InChI=1S/C33H30F3N5O/c34-33(35,36)30-18-29(41(40-30)28-10-3-5-22(15-28)19-37)32(42)39-27-9-4-8-25(17-27)31(38-20-21-11-12-21)26-14-13-23-6-1-2-7-24(23)16-26/h1-10,13-18,21,31,38H,11-12,19-20,37H2,(H,39,42)
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416784
PNG
(1-(3-(aminomethyl)phenyl)-N-(5-((cyclopropylmethyl...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(NCC1CC1)c1cccnc1)C(F)(F)F
Show InChI InChI=1S/C28H26F4N6O/c29-22-9-8-19(26(35-15-17-6-7-17)20-4-2-10-34-16-20)12-23(22)36-27(39)24-13-25(28(30,31)32)37-38(24)21-5-1-3-18(11-21)14-33/h1-5,8-13,16-17,26,35H,6-7,14-15,33H2,(H,36,39)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416785
PNG
(1-(3-(Aminomethyl)phenyl)-N-(3-((cyclopropylmethyl...)
Show SMILES Cc1cccc(c1)C(NCC1CC1)c1cccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1
Show InChI InChI=1S/C30H30F3N5O/c1-19-5-2-7-22(13-19)28(35-18-20-11-12-20)23-8-4-9-24(15-23)36-29(39)26-16-27(30(31,32)33)37-38(26)25-10-3-6-21(14-25)17-34/h2-10,13-16,20,28,35H,11-12,17-18,34H2,1H3,(H,36,39)
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416786
PNG
(2-(3-Aminomethyl-phenyl)-5-trifluoromethyl-2H-pyra...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1cccc2ccccc12)C(F)(F)F
Show InChI InChI=1S/C33H30F3N5O/c34-33(35,36)30-18-29(41(40-30)26-11-3-6-22(16-26)19-37)32(42)39-25-10-4-9-24(17-25)31(38-20-21-14-15-21)28-13-5-8-23-7-1-2-12-27(23)28/h1-13,16-18,21,31,38H,14-15,19-20,37H2,(H,39,42)
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM439372
PNG
(US10633345, Compound 95i | US10689346, Compound 95...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(cc(c1)C1CC1)C(NCC1CC1)c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C32H32F3N5O/c33-32(34,35)29-17-28(40(39-29)27-8-4-5-21(13-27)18-36)31(41)38-26-15-24(22-11-12-22)14-25(16-26)30(37-19-20-9-10-20)23-6-2-1-3-7-23/h1-8,13-17,20,22,30,37H,9-12,18-19,36H2,(H,38,41)
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416788
PNG
(1-(3-(Aminomethyl)phenyl)-N-(3-((cyclopropylmethyl...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1cccc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C30H27F6N5O/c31-29(32,33)22-7-2-5-20(13-22)27(38-17-18-10-11-18)21-6-3-8-23(14-21)39-28(42)25-15-26(30(34,35)36)40-41(25)24-9-1-4-19(12-24)16-37/h1-9,12-15,18,27,38H,10-11,16-17,37H2,(H,39,42)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416792
PNG
(1-(3-(aminomethyl)phenyl)-N-(5-((3-aminophenyl)(cy...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(NCC1CC1)c1cccc(N)c1)C(F)(F)F
Show InChI InChI=1S/C29H28F4N6O/c30-23-10-9-20(27(36-16-17-7-8-17)19-4-2-5-21(35)12-19)13-24(23)37-28(40)25-14-26(29(31,32)33)38-39(25)22-6-1-3-18(11-22)15-34/h1-6,9-14,17,27,36H,7-8,15-16,34-35H2,(H,37,40)
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416790
PNG
(1-(3-(Aminomethyl)phenyl)-N-(2-chloro-5-((cyclopro...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1Cl)C(NCC1CC1)c1cccnc1)C(F)(F)F
Show InChI InChI=1S/C28H26ClF3N6O/c29-22-9-8-19(26(35-15-17-6-7-17)20-4-2-10-34-16-20)12-23(22)36-27(39)24-13-25(28(30,31)32)37-38(24)21-5-1-3-18(11-21)14-33/h1-5,8-13,16-17,26,35H,6-7,14-15,33H2,(H,36,39)
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416791
PNG
(1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethyl...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C29H29F3N6O3S/c30-29(31,32)26-15-25(38(37-26)23-6-1-3-19(13-23)16-33)28(39)36-22-5-2-4-21(14-22)27(35-17-18-7-8-18)20-9-11-24(12-10-20)42(34,40)41/h1-6,9-15,18,27,35H,7-8,16-17,33H2,(H,36,39)(H2,34,40,41)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416792
PNG
(1-(3-(aminomethyl)phenyl)-N-(5-((3-aminophenyl)(cy...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(NCC1CC1)c1cccc(N)c1)C(F)(F)F
Show InChI InChI=1S/C29H28F4N6O/c30-23-10-9-20(27(36-16-17-7-8-17)19-4-2-5-21(35)12-19)13-24(23)37-28(40)25-14-26(29(31,32)33)38-39(25)22-6-1-3-18(11-22)15-34/h1-6,9-14,17,27,36H,7-8,15-16,34-35H2,(H,37,40)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416794
PNG
(Racemic 1-(3-(aminomethyl)phenyl)-N-(5-((cycloprop...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(OCC1CC1)c1cccnc1)C(F)(F)F
Show InChI InChI=1S/C28H25F4N5O2/c29-22-9-8-19(26(39-16-17-6-7-17)20-4-2-10-34-15-20)12-23(22)35-27(38)24-13-25(28(30,31)32)36-37(24)21-5-1-3-18(11-21)14-33/h1-5,8-13,15,17,26H,6-7,14,16,33H2,(H,35,38)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416795
PNG
(1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethyl...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(NCC1CC1)c1cccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1
Show InChI InChI=1S/C30H30F3N5O3S/c1-42(40,41)25-12-10-21(11-13-25)28(35-18-19-8-9-19)22-5-3-6-23(15-22)36-29(39)26-16-27(30(31,32)33)37-38(26)24-7-2-4-20(14-24)17-34/h2-7,10-16,19,28,35H,8-9,17-18,34H2,1H3,(H,36,39)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416796
PNG
(1-(3-(aminomethyl)phenyl)-N-(5-(((cyclopropylmethy...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(NCC1CC1)c1ccncc1)C(F)(F)F
Show InChI InChI=1S/C28H26F4N6O/c29-22-7-6-20(26(35-16-17-4-5-17)19-8-10-34-11-9-19)13-23(22)36-27(39)24-14-25(28(30,31)32)37-38(24)21-3-1-2-18(12-21)15-33/h1-3,6-14,17,26,35H,4-5,15-16,33H2,(H,36,39)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416797
PNG
(1-(3-(aminomethyl)phenyl)-N-(5-fluoro-2-methyl-1,2...)
Show SMILES CN1CCc2c(C1)ccc(NC(=O)c1cc(nn1-c1cccc(CN)c1)C(F)(F)F)c2F
Show InChI InChI=1S/C22H21F4N5O/c1-30-8-7-16-14(12-30)5-6-17(20(16)23)28-21(32)18-10-19(22(24,25)26)29-31(18)15-4-2-3-13(9-15)11-27/h2-6,9-10H,7-8,11-12,27H2,1H3,(H,28,32)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416798
PNG
(1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethyl...)
Show SMILES CS(=O)(=O)c1cccc(c1)C(NCC1CC1)c1cccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1
Show InChI InChI=1S/C30H30F3N5O3S/c1-42(40,41)25-10-4-7-22(15-25)28(35-18-19-11-12-19)21-6-3-8-23(14-21)36-29(39)26-16-27(30(31,32)33)37-38(26)24-9-2-5-20(13-24)17-34/h2-10,13-16,19,28,35H,11-12,17-18,34H2,1H3,(H,36,39)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416799
PNG
(2-(3-Aminomethyl-phenyl)-5-trifluoromethyl-2H-pyra...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1ccc(cc1)-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C35H32F3N5O/c36-35(37,38)32-20-31(43(42-32)30-11-4-6-24(18-30)21-39)34(44)41-29-10-5-9-28(19-29)33(40-22-23-12-13-23)27-16-14-26(15-17-27)25-7-2-1-3-8-25/h1-11,14-20,23,33,40H,12-13,21-22,39H2,(H,41,44)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416804
PNG
(2-(3-Aminomethyl-phenyl)-5-trifluoromethyl-2H-pyra...)
Show SMILES COc1ccc2cc(ccc2c1)C(NCC1CC1)c1cccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1
Show InChI InChI=1S/C34H32F3N5O2/c1-44-29-13-12-23-15-26(11-10-24(23)17-29)32(39-20-21-8-9-21)25-5-3-6-27(16-25)40-33(43)30-18-31(34(35,36)37)41-42(30)28-7-2-4-22(14-28)19-38/h2-7,10-18,21,32,39H,8-9,19-20,38H2,1H3,(H,40,43)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM439390
PNG
(US10633345, Compound 98b | US10689346, Compound 98...)
Show SMILES FC(F)(F)c1cc(C(=O)Nc2cccc(c2)C(CCC2CC2)N2CCCC2)n(n1)-c1cccc(c1)C#N
Show InChI InChI=1S/C28H28F3N5O/c29-28(30,31)26-17-25(36(34-26)23-8-3-5-20(15-23)18-32)27(37)33-22-7-4-6-21(16-22)24(12-11-19-9-10-19)35-13-1-2-14-35/h3-8,15-17,19,24H,1-2,9-14H2,(H,33,37)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416807
PNG
(1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethyl...)
Show SMILES CCc1cccc(c1)C(NCC1CC1)c1cccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1
Show InChI InChI=1S/C31H32F3N5O/c1-2-20-6-3-8-23(14-20)29(36-19-21-12-13-21)24-9-5-10-25(16-24)37-30(40)27-17-28(31(32,33)34)38-39(27)26-11-4-7-22(15-26)18-35/h3-11,14-17,21,29,36H,2,12-13,18-19,35H2,1H3,(H,37,40)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416808
PNG
(1-(3-(aminomethyl)phenyl)-N-(3-(((cyclopropylmethy...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1ccc(O)cc1)C(F)(F)F
Show InChI InChI=1S/C29H28F3N5O2/c30-29(31,32)26-15-25(37(36-26)23-6-1-3-19(13-23)16-33)28(39)35-22-5-2-4-21(14-22)27(34-17-18-7-8-18)20-9-11-24(38)12-10-20/h1-6,9-15,18,27,34,38H,7-8,16-17,33H2,(H,35,39)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416809
PNG
(1-(3-(aminomethyl)phenyl)-N-(3-(2-(cyclopropylamin...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(O)(CNC1CC1)c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C29H28F3N5O2/c30-29(31,32)26-16-25(37(36-26)24-11-4-6-19(14-24)17-33)27(38)35-23-10-5-9-21(15-23)28(39,18-34-22-12-13-22)20-7-2-1-3-8-20/h1-11,14-16,22,34,39H,12-13,17-18,33H2,(H,35,38)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416810
PNG
(1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethyl...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1ccccc1F)C(F)(F)F
Show InChI InChI=1S/C29H27F4N5O/c30-24-10-2-1-9-23(24)27(35-17-18-11-12-18)20-6-4-7-21(14-20)36-28(39)25-15-26(29(31,32)33)37-38(25)22-8-3-5-19(13-22)16-34/h1-10,13-15,18,27,35H,11-12,16-17,34H2,(H,36,39)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM416812
PNG
(1-(3-(aminomethyl)phenyl)-N-(5-((cyclopropylmethyl...)
Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(NCC1CC1)c1ccccn1)C(F)(F)F
Show InChI InChI=1S/C28H26F4N6O/c29-21-10-9-19(26(35-16-17-7-8-17)22-6-1-2-11-34-22)13-23(21)36-27(39)24-14-25(28(30,31)32)37-38(24)20-5-3-4-18(12-20)15-33/h1-6,9-14,17,26,35H,7-8,15-16,33H2,(H,36,39)
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The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8Q7S
More data for this
Ligand-Target Pair
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