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Patent code US10399961

Compile Data Set for Download or QSAR
Found 15 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Plasma kallikrein


(Homo sapiens (Human))
BDBM412370
PNG
(US10399961, Example 15)
Show SMILES Cc1cnn(Cc2ccc(Cn3cc(C(=O)N[C@@H]4CCc5c4ccnc5N)c(n3)C(F)(F)F)cc2)c1
Show InChI InChI=1S/C25H24F3N7O/c1-15-10-31-34(11-15)12-16-2-4-17(5-3-16)13-35-14-20(22(33-35)25(26,27)28)24(36)32-21-7-6-19-18(21)8-9-30-23(19)29/h2-5,8-11,14,21H,6-7,12-13H2,1H3,(H2,29,30)(H,32,36)/t21-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Human KLKB1 (0.01 U/mL; Enzyme Research Laboratories) or rat KLKB1 (0.625 nM; produced in-house) was incubated for 1 hr at Room Temperature with 0.10...


US Patent US10399961 (2019)


BindingDB Entry DOI: 10.7270/Q22Z17X8
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM412364
PNG
(US10399961, Example 8)
Show SMILES Cc1cc(N)nc2CCC(NC(=O)c3cn(Cc4ccc(Cn5ccccc5=O)cc4)nn3)c12
Show InChI InChI=1S/C25H25N7O2/c1-16-12-22(26)27-19-9-10-20(24(16)19)28-25(34)21-15-32(30-29-21)14-18-7-5-17(6-8-18)13-31-11-3-2-4-23(31)33/h2-8,11-12,15,20H,9-10,13-14H2,1H3,(H2,26,27)(H,28,34)
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n/an/a 4n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Human KLKB1 (0.01 U/mL; Enzyme Research Laboratories) or rat KLKB1 (0.625 nM; produced in-house) was incubated for 1 hr at Room Temperature with 0.10...


US Patent US10399961 (2019)


BindingDB Entry DOI: 10.7270/Q22Z17X8
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM412361
PNG
(US10399961, Example 5)
Show SMILES Nc1ccc2C(CCc2n1)NC(=O)c1cn(Cc2ccc(Cn3ccccc3=O)cc2)nn1
Show InChI InChI=1S/C24H23N7O2/c25-22-11-8-18-19(26-22)9-10-20(18)27-24(33)21-15-31(29-28-21)14-17-6-4-16(5-7-17)13-30-12-2-1-3-23(30)32/h1-8,11-12,15,20H,9-10,13-14H2,(H2,25,26)(H,27,33)
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n/an/a 9n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Human KLKB1 (0.01 U/mL; Enzyme Research Laboratories) or rat KLKB1 (0.625 nM; produced in-house) was incubated for 1 hr at Room Temperature with 0.10...


US Patent US10399961 (2019)


BindingDB Entry DOI: 10.7270/Q22Z17X8
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM412371
PNG
(US10399961, Example 16)
Show SMILES Cc1cnn(Cc2ccc(Cn3cc(C(=O)N[C@@H]4CCc5nc(N)ccc45)c(n3)C(F)(F)F)cc2)c1
Show InChI InChI=1S/C25H24F3N7O/c1-15-10-30-34(11-15)12-16-2-4-17(5-3-16)13-35-14-19(23(33-35)25(26,27)28)24(36)32-21-8-7-20-18(21)6-9-22(29)31-20/h2-6,9-11,14,21H,7-8,12-13H2,1H3,(H2,29,31)(H,32,36)/t21-/m1/s1
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n/an/a 18n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Human KLKB1 (0.01 U/mL; Enzyme Research Laboratories) or rat KLKB1 (0.625 nM; produced in-house) was incubated for 1 hr at Room Temperature with 0.10...


US Patent US10399961 (2019)


BindingDB Entry DOI: 10.7270/Q22Z17X8
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM50271124
PNG
(CHEMBL4126836 | US10399961, Example 13)
Show SMILES C[C@H]1CCN(C1)c1ccc(Cn2cc(cn2)C(=O)N[C@@H]2CCc3nc(N)ccc23)cn1
Show InChI InChI=1S/C23H27N7O/c1-15-8-9-29(12-15)22-7-2-16(10-25-22)13-30-14-17(11-26-30)23(31)28-20-5-4-19-18(20)3-6-21(24)27-19/h2-3,6-7,10-11,14-15,20H,4-5,8-9,12-13H2,1H3,(H2,24,27)(H,28,31)/t15-,20+/m0/s1
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PC cid
PC sid
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Similars

US Patent
n/an/a 19n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Human KLKB1 (0.01 U/mL; Enzyme Research Laboratories) or rat KLKB1 (0.625 nM; produced in-house) was incubated for 1 hr at Room Temperature with 0.10...


US Patent US10399961 (2019)


BindingDB Entry DOI: 10.7270/Q22Z17X8
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM412362
PNG
(US10399961, Example 6)
Show SMILES Nc1ccc2C(CCc2n1)NC(=O)c1cnn(Cc2ccc(Cn3cccn3)cc2)c1
Show InChI InChI=1S/C23H23N7O/c24-22-9-6-19-20(27-22)7-8-21(19)28-23(31)18-12-26-30(15-18)14-17-4-2-16(3-5-17)13-29-11-1-10-25-29/h1-6,9-12,15,21H,7-8,13-14H2,(H2,24,27)(H,28,31)
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n/an/a 32n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Human KLKB1 (0.01 U/mL; Enzyme Research Laboratories) or rat KLKB1 (0.625 nM; produced in-house) was incubated for 1 hr at Room Temperature with 0.10...


US Patent US10399961 (2019)


BindingDB Entry DOI: 10.7270/Q22Z17X8
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM412367
PNG
(US10399961, Example 12)
Show SMILES Cc1ccc2cc(Cn3cc(nn3)C(=O)N[C@@H]3CCc4c3ccnc4N)ccc2n1
Show InChI InChI=1S/C22H21N7O/c1-13-2-4-15-10-14(3-6-18(15)25-13)11-29-12-20(27-28-29)22(30)26-19-7-5-17-16(19)8-9-24-21(17)23/h2-4,6,8-10,12,19H,5,7,11H2,1H3,(H2,23,24)(H,26,30)/t19-/m1/s1
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n/an/a 36n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Human KLKB1 (0.01 U/mL; Enzyme Research Laboratories) or rat KLKB1 (0.625 nM; produced in-house) was incubated for 1 hr at Room Temperature with 0.10...


US Patent US10399961 (2019)


BindingDB Entry DOI: 10.7270/Q22Z17X8
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM412369
PNG
(US10399961, Example 14)
Show SMILES C[C@H]1CCN(C1)c1ccc(Cn2cc(C(=O)N[C@@H]3CCc4nc(N)ccc34)c(n2)C(F)(F)F)cn1
Show InChI InChI=1S/C24H26F3N7O/c1-14-8-9-33(11-14)21-7-2-15(10-29-21)12-34-13-17(22(32-34)24(25,26)27)23(35)31-19-5-4-18-16(19)3-6-20(28)30-18/h2-3,6-7,10,13-14,19H,4-5,8-9,11-12H2,1H3,(H2,28,30)(H,31,35)/t14-,19+/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Human KLKB1 (0.01 U/mL; Enzyme Research Laboratories) or rat KLKB1 (0.625 nM; produced in-house) was incubated for 1 hr at Room Temperature with 0.10...


US Patent US10399961 (2019)


BindingDB Entry DOI: 10.7270/Q22Z17X8
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM412365
PNG
(US10399961, Example 9)
Show SMILES CC(C)(O)c1cccn(Cc2ccc(Cn3cc(nn3)C(=O)NC3CCc4nc(N)ccc34)cc2)c1=O
Show InChI InChI=1S/C27H29N7O3/c1-27(2,37)20-4-3-13-33(26(20)36)14-17-5-7-18(8-6-17)15-34-16-23(31-32-34)25(35)30-22-11-10-21-19(22)9-12-24(28)29-21/h3-9,12-13,16,22,37H,10-11,14-15H2,1-2H3,(H2,28,29)(H,30,35)
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n/an/a 560n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Human KLKB1 (0.01 U/mL; Enzyme Research Laboratories) or rat KLKB1 (0.625 nM; produced in-house) was incubated for 1 hr at Room Temperature with 0.10...


US Patent US10399961 (2019)


BindingDB Entry DOI: 10.7270/Q22Z17X8
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM412358
PNG
(1-(4-Pyrazol-1-ylmethyl-benzyl)-1H-[1,2,3]triazole...)
Show SMILES Nc1nccc2CCC(NC(=O)c3cn(Cc4ccc(Cn5cccn5)cc4)nn3)c12
Show InChI InChI=1S/C22H22N8O/c23-21-20-17(8-10-24-21)6-7-18(20)26-22(31)19-14-30(28-27-19)13-16-4-2-15(3-5-16)12-29-11-1-9-25-29/h1-5,8-11,14,18H,6-7,12-13H2,(H2,23,24)(H,26,31)
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n/an/a 600n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Human KLKB1 (0.01 U/mL; Enzyme Research Laboratories) or rat KLKB1 (0.625 nM; produced in-house) was incubated for 1 hr at Room Temperature with 0.10...


US Patent US10399961 (2019)


BindingDB Entry DOI: 10.7270/Q22Z17X8
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM412360
PNG
(US10399961, Example 4)
Show SMILES Nc1cc2CCC(NC(=O)c3cn(Cc4ccc(Cn5cccn5)cc4)nn3)c2cn1
Show InChI InChI=1S/C22H22N8O/c23-21-10-17-6-7-19(18(17)11-24-21)26-22(31)20-14-30(28-27-20)13-16-4-2-15(3-5-16)12-29-9-1-8-25-29/h1-5,8-11,14,19H,6-7,12-13H2,(H2,23,24)(H,26,31)
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n/an/a 790n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Human KLKB1 (0.01 U/mL; Enzyme Research Laboratories) or rat KLKB1 (0.625 nM; produced in-house) was incubated for 1 hr at Room Temperature with 0.10...


US Patent US10399961 (2019)


BindingDB Entry DOI: 10.7270/Q22Z17X8
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM412357
PNG
(1-(2-Methyl-quinolin-6-ylmethyl)-1H-[1,2,3]triazol...)
Show SMILES Cc1ccc2cc(Cn3cc(nn3)C(=O)NC3CCCc4nc(Cl)ccc34)ccc2n1
Show InChI InChI=1S/C23H21ClN6O/c1-14-5-7-16-11-15(6-9-18(16)25-14)12-30-13-21(28-29-30)23(31)27-20-4-2-3-19-17(20)8-10-22(24)26-19/h5-11,13,20H,2-4,12H2,1H3,(H,27,31)
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n/an/a 900n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Human KLKB1 (0.01 U/mL; Enzyme Research Laboratories) or rat KLKB1 (0.625 nM; produced in-house) was incubated for 1 hr at Room Temperature with 0.10...


US Patent US10399961 (2019)


BindingDB Entry DOI: 10.7270/Q22Z17X8
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM412363
PNG
(US10399961, Example 7)
Show SMILES Cc1ccc2cc(Cn3cc(nn3)C(=O)NC3CCc4nc(N)ccc34)ccc2n1
Show InChI InChI=1S/C22H21N7O/c1-13-2-4-15-10-14(3-6-17(15)24-13)11-29-12-20(27-28-29)22(30)26-19-8-7-18-16(19)5-9-21(23)25-18/h2-6,9-10,12,19H,7-8,11H2,1H3,(H2,23,25)(H,26,30)
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n/an/a 910n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Human KLKB1 (0.01 U/mL; Enzyme Research Laboratories) or rat KLKB1 (0.625 nM; produced in-house) was incubated for 1 hr at Room Temperature with 0.10...


US Patent US10399961 (2019)


BindingDB Entry DOI: 10.7270/Q22Z17X8
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM412366
PNG
(US10399961, Example 11)
Show SMILES Cc1ccc2cc(Cn3cc(nn3)C(=O)N[C@H]3CCc4c3ccnc4N)ccc2n1
Show InChI InChI=1S/C22H21N7O/c1-13-2-4-15-10-14(3-6-18(15)25-13)11-29-12-20(27-28-29)22(30)26-19-7-5-17-16(19)8-9-24-21(17)23/h2-4,6,8-10,12,19H,5,7,11H2,1H3,(H2,23,24)(H,26,30)/t19-/m0/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Human KLKB1 (0.01 U/mL; Enzyme Research Laboratories) or rat KLKB1 (0.625 nM; produced in-house) was incubated for 1 hr at Room Temperature with 0.10...


US Patent US10399961 (2019)


BindingDB Entry DOI: 10.7270/Q22Z17X8
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM412359
PNG
(US10399961, Example 3)
Show SMILES Nc1ccc2C(CCc2n1)NC(=O)c1cn(Cc2ccc(cc2)C(F)c2ccon2)nn1
Show InChI InChI=1S/C22H20FN7O2/c23-21(18-9-10-32-28-18)14-3-1-13(2-4-14)11-30-12-19(27-29-30)22(31)26-17-7-6-16-15(17)5-8-20(24)25-16/h1-5,8-10,12,17,21H,6-7,11H2,(H2,24,25)(H,26,31)
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n/an/a 5.50E+3n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Human KLKB1 (0.01 U/mL; Enzyme Research Laboratories) or rat KLKB1 (0.625 nM; produced in-house) was incubated for 1 hr at Room Temperature with 0.10...


US Patent US10399961 (2019)


BindingDB Entry DOI: 10.7270/Q22Z17X8
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%