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Compile Data Set for Download or QSAR

Found 188 hits Enz. Inhib. hit(s) with all data for entry = 10345   
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))		BDBM408768
PNG
(N-[(6-cyano-2-fluoro-3-methoxyphenyl)methyl]-3-(me...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(F)c(OC)ccc1C#N
Show InChI InChI=1S/C28H26FN5O4/c1-37-18-24-23(28(36)31-14-22-21(13-30)10-11-25(38-2)27(22)29)17-34(32-24)16-20-8-6-19(7-9-20)15-33-12-4-3-5-26(33)35/h3-12,17H,14-16,18H2,1-2H3,(H,31,36)
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n/an/a 0.600n/an/an/an/an/an/a


TBA

Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408736
PNG
( N-[(2-fluoro-3,6-dimethoxyphenyl)methyl]-3-(metho...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(OC)ccc(OC)c1F
Show InChI InChI=1S/C28H29FN4O5/c1-36-18-23-22(28(35)30-14-21-24(37-2)11-12-25(38-3)27(21)29)17-33(31-23)16-20-9-7-19(8-10-20)15-32-13-5-4-6-26(32)34/h4-13,17H,14-16,18H2,1-3H3,(H,30,35)
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TBA

Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408773
PNG
( N-{[2-(difluoromethyl)-5-methoxyphenyl]methyl}-3-...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(OC)ccc1C(F)F
Show InChI InChI=1S/C28H28F2N4O4/c1-37-18-25-24(28(36)31-14-21-13-22(38-2)10-11-23(21)27(29)30)17-34(32-25)16-20-8-6-19(7-9-20)15-33-12-4-3-5-26(33)35/h3-13,17,27H,14-16,18H2,1-2H3,(H,31,36)
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TBA

Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408717
PNG
( N-[(3-fluoro-4-methoxypyridin-2-yl)methyl]-3-(met...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1nccc(OC)c1F
Show InChI InChI=1S/C26H26FN5O4/c1-35-17-22-20(26(34)29-13-21-25(27)23(36-2)10-11-28-21)16-32(30-22)15-19-8-6-18(7-9-19)14-31-12-4-3-5-24(31)33/h3-12,16H,13-15,17H2,1-2H3,(H,29,34)
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Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408746
PNG
( N-[(2,6-difluoro-3-methoxyphenyl)methyl]-3-(metho...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(F)ccc(OC)c1F
Show InChI InChI=1S/C27H26F2N4O4/c1-36-17-23-21(27(35)30-13-20-22(28)10-11-24(37-2)26(20)29)16-33(31-23)15-19-8-6-18(7-9-19)14-32-12-4-3-5-25(32)34/h3-12,16H,13-15,17H2,1-2H3,(H,30,35)
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TBA

Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408798
PNG
( N-[(2,6-difluoro-3-methoxyphenyl)methyl]-1-({4-[(...)
Show SMILES COCc1nn(Cc2ccc(Cn3cc(F)ccc3=O)cc2)cc1C(=O)NCc1c(F)ccc(OC)c1F
Show InChI InChI=1S/C27H25F3N4O4/c1-37-16-23-21(27(36)31-11-20-22(29)8-9-24(38-2)26(20)30)15-34(32-23)13-18-5-3-17(4-6-18)12-33-14-19(28)7-10-25(33)35/h3-10,14-15H,11-13,16H2,1-2H3,(H,31,36)
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Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM497307
PNG
(N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-3-(m...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(Cl)ccc(OC)c1F
Show InChI InChI=1S/C27H26ClFN4O4/c1-36-17-23-21(27(35)30-13-20-22(28)10-11-24(37-2)26(20)29)16-33(31-23)15-19-8-6-18(7-9-19)14-32-12-4-3-5-25(32)34/h3-12,16H,13-15,17H2,1-2H3,(H,30,35)
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TBA

Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408775
PNG
( N-{[2-(difluoromethyl)-6-fluoro-3-methoxyphenyl]m...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(F)ccc(OC)c1C(F)F
Show InChI InChI=1S/C28H27F3N4O4/c1-38-17-23-21(28(37)32-13-20-22(29)10-11-24(39-2)26(20)27(30)31)16-35(33-23)15-19-8-6-18(7-9-19)14-34-12-4-3-5-25(34)36/h3-12,16,27H,13-15,17H2,1-2H3,(H,32,37)
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Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408666
PNG
(3-Amino-1-[4-(2-oxo-2H-pyridin-1-ylmethyl)-benzyl]...)
Show SMILES COc1cccc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2N)c1F
Show InChI InChI=1S/C25H24FN5O3/c1-34-21-6-4-5-19(23(21)26)13-28-25(33)20-16-31(29-24(20)27)15-18-10-8-17(9-11-18)14-30-12-3-2-7-22(30)32/h2-12,16H,13-15H2,1H3,(H2,27,29)(H,28,33)
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TBA

Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408779
PNG
(N-[(2-carbamoyl-5-methoxyphenyl)methyl]-3-(methoxy...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(OC)ccc1C(N)=O
Show InChI InChI=1S/C28H29N5O5/c1-37-18-25-24(28(36)30-14-21-13-22(38-2)10-11-23(21)27(29)35)17-33(31-25)16-20-8-6-19(7-9-20)15-32-12-4-3-5-26(32)34/h3-13,17H,14-16,18H2,1-2H3,(H2,29,35)(H,30,36)
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Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408806
PNG
(3-amino-N-[(7-chloro-3,4-dihydro-2H-1,4-benzoxazin...)
Show SMILES Nc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCC1CNc2ccc(Cl)cc2O1
Show InChI InChI=1S/C26H25ClN6O3/c27-19-8-9-22-23(11-19)36-20(12-29-22)13-30-26(35)21-16-33(31-25(21)28)15-18-6-4-17(5-7-18)14-32-10-2-1-3-24(32)34/h1-11,16,20,29H,12-15H2,(H2,28,31)(H,30,35)
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Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408770
PNG
( N-{[5-methoxy-2-(trifluoromethyl)phenyl]methyl}-3...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(OC)ccc1C(F)(F)F
Show InChI InChI=1S/C28H27F3N4O4/c1-38-18-25-23(27(37)32-14-21-13-22(39-2)10-11-24(21)28(29,30)31)17-35(33-25)16-20-8-6-19(7-9-20)15-34-12-4-3-5-26(34)36/h3-13,17H,14-16,18H2,1-2H3,(H,32,37)
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Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408783
PNG
(N-{[2-(difluoromethoxy)-6-fluorophenyl]methyl}-3-(...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(F)cccc1OC(F)F
Show InChI InChI=1S/C27H25F3N4O4/c1-37-17-23-21(26(36)31-13-20-22(28)5-4-6-24(20)38-27(29)30)16-34(32-23)15-19-10-8-18(9-11-19)14-33-12-3-2-7-25(33)35/h2-12,16,27H,13-15,17H2,1H3,(H,31,36)
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TBA

Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408750
PNG
(N-{[2-(difluoromethyl)-3-methoxyphenyl]methyl}-3-(...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cccc(OC)c1C(F)F
Show InChI InChI=1S/C28H28F2N4O4/c1-37-18-23-22(28(36)31-14-21-6-5-7-24(38-2)26(21)27(29)30)17-34(32-23)16-20-11-9-19(10-12-20)15-33-13-4-3-8-25(33)35/h3-13,17,27H,14-16,18H2,1-2H3,(H,31,36)
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Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408734
PNG
( N-[(2-fluoro-3-methoxyphenyl)methyl]-3-(methoxyme...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cccc(OC)c1F
Show InChI InChI=1S/C27H27FN4O4/c1-35-18-23-22(27(34)29-14-21-6-5-7-24(36-2)26(21)28)17-32(30-23)16-20-11-9-19(10-12-20)15-31-13-4-3-8-25(31)33/h3-13,17H,14-16,18H2,1-2H3,(H,29,34)
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TBA

Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408772
PNG
( N-{[2-(difluoromethyl)-6-fluorophenyl]methyl}-3-(...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(F)cccc1C(F)F
Show InChI InChI=1S/C27H25F3N4O3/c1-37-17-24-22(27(36)31-13-21-20(26(29)30)5-4-6-23(21)28)16-34(32-24)15-19-10-8-18(9-11-19)14-33-12-3-2-7-25(33)35/h2-12,16,26H,13-15,17H2,1H3,(H,31,36)
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Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408733
PNG
( 3-cyclopropyl-N-[(2-fluoro-3-methoxyphenyl)methyl...)
Show SMILES COc1cccc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2C2CC2)c1F
Show InChI InChI=1S/C28H27FN4O3/c1-36-24-6-4-5-22(26(24)29)15-30-28(35)23-18-33(31-27(23)21-12-13-21)17-20-10-8-19(9-11-20)16-32-14-3-2-7-25(32)34/h2-11,14,18,21H,12-13,15-17H2,1H3,(H,30,35)
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Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408753
PNG
( 3-amino-N-{[2-fluoro-6-(trifluoromethyl)phenyl]me...)
Show SMILES Nc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(F)cccc1C(F)(F)F
Show InChI InChI=1S/C25H21F4N5O2/c26-21-5-3-4-20(25(27,28)29)18(21)12-31-24(36)19-15-34(32-23(19)30)14-17-9-7-16(8-10-17)13-33-11-2-1-6-22(33)35/h1-11,15H,12-14H2,(H2,30,32)(H,31,36)
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Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408759
PNG
(N-[(5-chloro-2-cyanophenyl)methyl]-3-(methoxymethy...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(Cl)ccc1C#N
Show InChI InChI=1S/C27H24ClN5O3/c1-36-18-25-24(27(35)30-14-22-12-23(28)10-9-21(22)13-29)17-33(31-25)16-20-7-5-19(6-8-20)15-32-11-3-2-4-26(32)34/h2-12,17H,14-16,18H2,1H3,(H,30,35)
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Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408744
PNG
( N-[(2-fluoro-5-methoxyphenyl)methyl]-3-(methoxyme...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(OC)ccc1F
Show InChI InChI=1S/C27H27FN4O4/c1-35-18-25-23(27(34)29-14-21-13-22(36-2)10-11-24(21)28)17-32(30-25)16-20-8-6-19(7-9-20)15-31-12-4-3-5-26(31)33/h3-13,17H,14-16,18H2,1-2H3,(H,29,34)
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Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408745
PNG
( N-[(2-fluoro-4-methylphenyl)methyl]-3-(methoxymet...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1ccc(C)cc1F
Show InChI InChI=1S/C27H27FN4O3/c1-19-6-11-22(24(28)13-19)14-29-27(34)23-17-32(30-25(23)18-35-2)16-21-9-7-20(8-10-21)15-31-12-4-3-5-26(31)33/h3-13,17H,14-16,18H2,1-2H3,(H,29,34)
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n/an/a 43.3n/an/an/an/an/an/a


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Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408801
PNG
( N-[(2-fluoro-3-methoxyphenyl)methyl]-2-methyl-1-(...)
Show SMILES COc1cccc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)c(C)n2)c1F
Show InChI InChI=1S/C26H25FN4O3/c1-18-29-22(26(33)28-14-21-6-5-7-23(34-2)25(21)27)17-31(18)16-20-11-9-19(10-12-20)15-30-13-4-3-8-24(30)32/h3-13,17H,14-16H2,1-2H3,(H,28,33)
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KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408732
PNG
( N-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-1-...)
Show SMILES Fc1cccc(c1CNC(=O)c1cn(Cc2ccc(Cn3ccccc3=O)cc2)nc1C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C26H19F7N4O2/c27-21-5-3-4-20(25(28,29)30)18(21)12-34-24(39)19-15-37(35-23(19)26(31,32)33)14-17-9-7-16(8-10-17)13-36-11-2-1-6-22(36)38/h1-11,15H,12-14H2,(H,34,39)
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KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408805
PNG
( 3-amino-N-[(7-chloro-4-methyl-2,3-dihydro-1,4-ben...)
Show SMILES CN1CC(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2N)Oc2cc(Cl)ccc12
Show InChI InChI=1S/C27H27ClN6O3/c1-32-16-21(37-24-12-20(28)9-10-23(24)32)13-30-27(36)22-17-34(31-26(22)29)15-19-7-5-18(6-8-19)14-33-11-3-2-4-25(33)35/h2-12,17,21H,13-16H2,1H3,(H2,29,31)(H,30,36)
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KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408738
PNG
( 3-(dimethylamino)-N-[(2-fluoro-3-methoxyphenyl)me...)
Show SMILES COc1cccc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2N(C)C)c1F
Show InChI InChI=1S/C27H28FN5O3/c1-31(2)26-22(27(35)29-15-21-7-6-8-23(36-3)25(21)28)18-33(30-26)17-20-12-10-19(11-13-20)16-32-14-5-4-9-24(32)34/h4-14,18H,15-17H2,1-3H3,(H,29,35)
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KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408787
PNG
(N-[(2,5-difluoro-3-methoxyphenyl)methyl]-3-(methox...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(F)cc(OC)c1F
Show InChI InChI=1S/C27H26F2N4O4/c1-36-17-23-22(27(35)30-13-20-11-21(28)12-24(37-2)26(20)29)16-33(31-23)15-19-8-6-18(7-9-19)14-32-10-4-3-5-25(32)34/h3-12,16H,13-15,17H2,1-2H3,(H,30,35)
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KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408778
PNG
( N-[(2-carbamoyl-6-fluorophenyl)methyl]-3-(methoxy...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(F)cccc1C(N)=O
Show InChI InChI=1S/C27H26FN5O4/c1-37-17-24-22(27(36)30-13-21-20(26(29)35)5-4-6-23(21)28)16-33(31-24)15-19-10-8-18(9-11-19)14-32-12-3-2-7-25(32)34/h2-12,16H,13-15,17H2,1H3,(H2,29,35)(H,30,36)
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KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408749
PNG
( N-{[2-(difluoromethyl)phenyl]methyl}-3-(methoxyme...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1ccccc1C(F)F
Show InChI InChI=1S/C27H26F2N4O3/c1-36-18-24-23(27(35)30-14-21-6-2-3-7-22(21)26(28)29)17-33(31-24)16-20-11-9-19(10-12-20)15-32-13-5-4-8-25(32)34/h2-13,17,26H,14-16,18H2,1H3,(H,30,35)
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KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408795
PNG
( 3-(methoxymethyl)-N-[(3-methoxyphenyl)methyl]-1-(...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cccc(OC)c1
Show InChI InChI=1S/C27H28N4O4/c1-34-19-25-24(27(33)28-15-22-6-5-7-23(14-22)35-2)18-31(29-25)17-21-11-9-20(10-12-21)16-30-13-4-3-8-26(30)32/h3-14,18H,15-17,19H2,1-2H3,(H,28,33)
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KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408757
PNG
( N-[(3-chloro-2,6-difluorophenyl)methyl]-3-(methox...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(F)ccc(Cl)c1F
Show InChI InChI=1S/C26H23ClF2N4O3/c1-36-16-23-20(26(35)30-12-19-22(28)10-9-21(27)25(19)29)15-33(31-23)14-18-7-5-17(6-8-18)13-32-11-3-2-4-24(32)34/h2-11,15H,12-14,16H2,1H3,(H,30,35)
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KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408794
PNG
( N-[(3-ethyl-2-fluorophenyl)methyl]-3-(methoxymeth...)
Show SMILES CCc1cccc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2COC)c1F
Show InChI InChI=1S/C28H29FN4O3/c1-3-22-7-6-8-23(27(22)29)15-30-28(35)24-18-33(31-25(24)19-36-2)17-21-12-10-20(11-13-21)16-32-14-5-4-9-26(32)34/h4-14,18H,3,15-17,19H2,1-2H3,(H,30,35)
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KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408668
PNG
(N-[(2-fluoro-3-methoxyphenyl)methyl]-1-({4-[(4-met...)
Show SMILES COc1cccc(CNC(=O)c2cn(Cc3ccc(Cn4cc(C)cn4)cc3)nc2C(F)(F)F)c1F
Show InChI InChI=1S/C25H23F4N5O2/c1-16-10-31-33(12-16)13-17-6-8-18(9-7-17)14-34-15-20(23(32-34)25(27,28)29)24(35)30-11-19-4-3-5-21(36-2)22(19)26/h3-10,12,15H,11,13-14H2,1-2H3,(H,30,35)
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KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408797
PNG
(N-[(2,6-difluoro-3-methoxyphenyl)methyl]-3-(methox...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccc(C)cc3=O)cc2)cc1C(=O)NCc1c(F)ccc(OC)c1F
Show InChI InChI=1S/C28H28F2N4O4/c1-18-10-11-33(26(35)12-18)14-19-4-6-20(7-5-19)15-34-16-22(24(32-34)17-37-2)28(36)31-13-21-23(29)8-9-25(38-3)27(21)30/h4-12,16H,13-15,17H2,1-3H3,(H,31,36)
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KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408719
PNG
(N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-(metho...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1csc2ccc(Cl)cc12
Show InChI InChI=1S/C28H25ClN4O3S/c1-36-17-25-24(28(35)30-13-21-18-37-26-10-9-22(29)12-23(21)26)16-33(31-25)15-20-7-5-19(6-8-20)14-32-11-3-2-4-27(32)34/h2-12,16,18H,13-15,17H2,1H3,(H,30,35)
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KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408788
PNG
( N-[(2-fluoro-6-methylphenyl)methyl]-3-(methoxymet...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(C)cccc1F
Show InChI InChI=1S/C27H27FN4O3/c1-19-6-5-7-24(28)22(19)14-29-27(34)23-17-32(30-25(23)18-35-2)16-21-11-9-20(10-12-21)15-31-13-4-3-8-26(31)33/h3-13,17H,14-16,18H2,1-2H3,(H,29,34)
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KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408781
PNG
( N-{[3-(difluoromethoxy)-2-fluorophenyl]methyl}-3-...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cccc(OC(F)F)c1F
Show InChI InChI=1S/C27H25F3N4O4/c1-37-17-22-21(26(36)31-13-20-5-4-6-23(25(20)28)38-27(29)30)16-34(32-22)15-19-10-8-18(9-11-19)14-33-12-3-2-7-24(33)35/h2-12,16,27H,13-15,17H2,1H3,(H,31,36)
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KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408792
PNG
( 3-amino-N-[(2-fluoro-3-hydroxyphenyl)methyl]-1-({...)
Show SMILES Nc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cccc(O)c1F
Show InChI InChI=1S/C24H22FN5O3/c25-22-18(4-3-5-20(22)31)12-27-24(33)19-15-30(28-23(19)26)14-17-9-7-16(8-10-17)13-29-11-2-1-6-21(29)32/h1-11,15,31H,12-14H2,(H2,26,28)(H,27,33)
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KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408803
PNG
( N-[(2-fluoro-3-methoxyphenyl)methyl]-1-({4-[(2-ox...)
Show SMILES COc1cccc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)c(n2)C(F)(F)F)c1F
Show InChI InChI=1S/C26H22F4N4O3/c1-37-21-6-4-5-19(23(21)27)13-31-24(36)20-16-34(25(32-20)26(28,29)30)15-18-10-8-17(9-11-18)14-33-12-3-2-7-22(33)35/h2-12,16H,13-15H2,1H3,(H,31,36)
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KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408691
PNG
(N-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-1-(...)
Show SMILES Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4c(F)cccc4C(F)(F)F)c(n3)C(F)(F)F)cc2)c1
Show InChI InChI=1S/C25H20F7N5O/c1-15-9-34-36(11-15)12-16-5-7-17(8-6-16)13-37-14-19(22(35-37)25(30,31)32)23(38)33-10-18-20(24(27,28)29)3-2-4-21(18)26/h2-9,11,14H,10,12-13H2,1H3,(H,33,38)
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KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408678
PNG
(N-[(2-fluoro-5-methoxyphenyl)methyl]-1-({4-[(4-met...)
Show SMILES COc1ccc(F)c(CNC(=O)c2cn(Cc3ccc(Cn4cc(C)cn4)cc3)nc2C(F)(F)F)c1
Show InChI InChI=1S/C25H23F4N5O2/c1-16-10-31-33(12-16)13-17-3-5-18(6-4-17)14-34-15-21(23(32-34)25(27,28)29)24(35)30-11-19-9-20(36-2)7-8-22(19)26/h3-10,12,15H,11,13-14H2,1-2H3,(H,30,35)
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KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408697
PNG
( N-{[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]m...)
Show SMILES Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4c(F)c(Cl)ccc4C(F)(F)F)c(n3)C(F)(F)F)cc2)c1
Show InChI InChI=1S/C25H19ClF7N5O/c1-14-8-35-37(10-14)11-15-2-4-16(5-3-15)12-38-13-18(22(36-38)25(31,32)33)23(39)34-9-17-19(24(28,29)30)6-7-20(26)21(17)27/h2-8,10,13H,9,11-12H2,1H3,(H,34,39)
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TBA

Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408692
PNG
(N-[(4-chloro-2,6-difluorophenyl)methyl]-1-({4-[(4-...)
Show SMILES Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4c(F)cc(Cl)cc4F)c(n3)C(F)(F)F)cc2)c1
Show InChI InChI=1S/C24H19ClF5N5O/c1-14-8-32-34(10-14)11-15-2-4-16(5-3-15)12-35-13-19(22(33-35)24(28,29)30)23(36)31-9-18-20(26)6-17(25)7-21(18)27/h2-8,10,13H,9,11-12H2,1H3,(H,31,36)
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TBA

Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408708
PNG
(N-[(2-fluoro-4-methylphenyl)methyl]-1-({4-[(4-meth...)
Show SMILES Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc(C)cc4F)c(n3)C(F)(F)F)cc2)c1
Show InChI InChI=1S/C25H23F4N5O/c1-16-3-8-20(22(26)9-16)11-30-24(35)21-15-34(32-23(21)25(27,28)29)14-19-6-4-18(5-7-19)13-33-12-17(2)10-31-33/h3-10,12,15H,11,13-14H2,1-2H3,(H,30,35)
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TBA

Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408755
PNG
( 3-acetamido-N-[(2-fluoro-3-methoxyphenyl)methyl]-...)
Show SMILES COc1cccc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2NC(C)=O)c1F
Show InChI InChI=1S/C27H26FN5O4/c1-18(34)30-26-22(27(36)29-14-21-6-5-7-23(37-2)25(21)28)17-33(31-26)16-20-11-9-19(10-12-20)15-32-13-4-3-8-24(32)35/h3-13,17H,14-16H2,1-2H3,(H,29,36)(H,30,31,34)
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TBA

Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408786
PNG
(N-[(3-fluoro-5-methoxyphenyl)methyl]-3-(methoxymet...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(F)cc(OC)c1
Show InChI InChI=1S/C27H27FN4O4/c1-35-18-25-24(27(34)29-14-21-11-22(28)13-23(12-21)36-2)17-32(30-25)16-20-8-6-19(7-9-20)15-31-10-4-3-5-26(31)33/h3-13,17H,14-16,18H2,1-2H3,(H,29,34)
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TBA

Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408742
PNG
( 3-(methoxymethyl)-1-({4-[(2-oxopyridin-1-yl)methy...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1ccccc1C(F)(F)F
Show InChI InChI=1S/C27H25F3N4O3/c1-37-18-24-22(26(36)31-14-21-6-2-3-7-23(21)27(28,29)30)17-34(32-24)16-20-11-9-19(10-12-20)15-33-13-5-4-8-25(33)35/h2-13,17H,14-16,18H2,1H3,(H,31,36)
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TBA

Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408671
PNG
(N-[(3-methoxyphenyl)methyl]-1-({4-[(4-methylpyrazo...)
Show SMILES COc1cccc(CNC(=O)c2cn(Cc3ccc(Cn4cc(C)cn4)cc3)nc2C(F)(F)F)c1
Show InChI InChI=1S/C25H24F3N5O2/c1-17-11-30-32(13-17)14-18-6-8-19(9-7-18)15-33-16-22(23(31-33)25(26,27)28)24(34)29-12-20-4-3-5-21(10-20)35-2/h3-11,13,16H,12,14-15H2,1-2H3,(H,29,34)
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TBA

Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408694
PNG
(N-[(3-chloro-2,6-difluorophenyl)methyl]-1-({4-[(4-...)
Show SMILES Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4c(F)ccc(Cl)c4F)c(n3)C(F)(F)F)cc2)c1
Show InChI InChI=1S/C24H19ClF5N5O/c1-14-8-32-34(10-14)11-15-2-4-16(5-3-15)12-35-13-18(22(33-35)24(28,29)30)23(36)31-9-17-20(26)7-6-19(25)21(17)27/h2-8,10,13H,9,11-12H2,1H3,(H,31,36)
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TBA

Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408711
PNG
(3-(methoxymethyl)-1-({4-[(2-oxopyridin-1-yl)methyl...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cnccc1C(F)(F)F
Show InChI InChI=1S/C26H24F3N5O3/c1-37-17-23-21(25(36)31-13-20-12-30-10-9-22(20)26(27,28)29)16-34(32-23)15-19-7-5-18(6-8-19)14-33-11-3-2-4-24(33)35/h2-12,16H,13-15,17H2,1H3,(H,31,36)
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TBA

Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM408711
PNG
(3-(methoxymethyl)-1-({4-[(2-oxopyridin-1-yl)methyl...)
Show SMILES COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cnccc1C(F)(F)F
Show InChI InChI=1S/C26H24F3N5O3/c1-37-17-23-21(25(36)31-13-20-12-30-10-9-22(20)26(27,28)29)16-34(32-23)15-19-7-5-18(6-8-19)14-33-11-3-2-4-24(33)35/h2-12,16H,13-15,17H2,1H3,(H,31,36)
PDB

UniProtKB/SwissProt

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TBA

Assay Description
KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluoroge...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25B05N6
More data for this
Ligand-Target Pair
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