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Compile Data Set for Download or QSAR

Found 188 hits Enz. Inhib. hit(s) with all data for entry = 10073   
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
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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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n/an/a 2.10n/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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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n/an/a 3.30n/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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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n/an/a 4.60n/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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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TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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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n/an/a 6.40n/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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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TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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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n/an/a 8.70n/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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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n/an/a 10.6n/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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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n/an/a 14.7n/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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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n/an/a 16n/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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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n/an/a 16.8n/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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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n/an/a 20.2n/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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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n/an/a 20.4n/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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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n/an/a 23.3n/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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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n/an/a 26.7n/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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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n/an/a 28.3n/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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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n/an/a 35.2n/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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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n/an/a 43.9n/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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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n/an/a 48.9n/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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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n/an/a 64.7n/an/an/an/an/an/a


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Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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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n/an/a 73.4n/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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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Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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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n/an/a 79.2n/an/an/an/an/an/a


TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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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TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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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TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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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Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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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TBA

Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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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Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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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Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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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Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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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Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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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Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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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Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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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Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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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Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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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Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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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Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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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Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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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Assay Description
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
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
Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8...

Citation and Details

BindingDB Entry DOI: 10.7270/Q29G5R07
More data for this
Ligand-Target Pair
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