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Patent code US9975874

Compile Data Set for Download or QSAR
Found 86 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/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Coagulation factor XI


(Homo sapiens (Human))
BDBM394136
PNG
(US9975874, Example 9)
Show SMILES OC(=O)c1cccc(c1)-c1cccc(c1)[C@H](Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C33H24ClN5O3/c34-28-13-15-31(38-21-35-36-37-38)30(19-28)27-12-14-32(39(42)20-27)29(16-22-6-2-1-3-7-22)25-10-4-8-23(17-25)24-9-5-11-26(18-24)33(40)41/h1-15,17-21,29H,16H2,(H,40,41)/t29-/m0/s1
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n/an/a 0.267n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394141
PNG
(US9975874, Example 14)
Show SMILES OC(=O)c1cccc(c1)-c1cc(F)cc(c1)[C@H](Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C33H23ClFN5O3/c34-27-10-12-31(39-20-36-37-38-39)30(18-27)24-9-11-32(40(43)19-24)29(13-21-5-2-1-3-6-21)26-15-25(16-28(35)17-26)22-7-4-8-23(14-22)33(41)42/h1-12,14-20,29H,13H2,(H,41,42)/t29-/m0/s1
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n/an/a 0.301n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394140
PNG
(US9975874, Example 13)
Show SMILES OC(=O)c1cccc(c1)-c1cc(F)cc(c1)C(Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C33H23ClFN5O3/c34-27-10-12-31(39-20-36-37-38-39)30(18-27)24-9-11-32(40(43)19-24)29(13-21-5-2-1-3-6-21)26-15-25(16-28(35)17-26)22-7-4-8-23(14-22)33(41)42/h1-12,14-20,29H,13H2,(H,41,42)
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n/an/a 0.343n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394134
PNG
(US9975874, Example 7)
Show SMILES OC(=O)c1cccc(c1)-c1cccc(c1)C(Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C33H24ClN5O3/c34-28-13-15-31(38-21-35-36-37-38)30(19-28)27-12-14-32(39(42)20-27)29(16-22-6-2-1-3-7-22)25-10-4-8-23(17-25)24-9-5-11-26(18-24)33(40)41/h1-15,17-21,29H,16H2,(H,40,41)
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n/an/a 0.459n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394128
PNG
(US9975874, Example 1 | US9975874, Example 2 | US99...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cccc(c1)C(Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C34H27ClN6O3/c1-44-34(42)37-29-14-10-24(11-15-29)25-8-5-9-26(19-25)30(18-23-6-3-2-4-7-23)33-16-12-27(21-41(33)43)31-20-28(35)13-17-32(31)40-22-36-38-39-40/h2-17,19-22,30H,18H2,1H3,(H,37,42)
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n/an/a 0.634n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394128
PNG
(US9975874, Example 1 | US9975874, Example 2 | US99...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cccc(c1)C(Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C34H27ClN6O3/c1-44-34(42)37-29-14-10-24(11-15-29)25-8-5-9-26(19-25)30(18-23-6-3-2-4-7-23)33-16-12-27(21-41(33)43)31-20-28(35)13-17-32(31)40-22-36-38-39-40/h2-17,19-22,30H,18H2,1H3,(H,37,42)
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n/an/a 2.07n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394143
PNG
(US9975874, Example 16)
Show SMILES NC(=O)c1cccc(c1)-c1cc(F)cc(c1)[C@H](Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C33H24ClFN6O2/c34-27-10-12-31(40-20-37-38-39-40)30(18-27)24-9-11-32(41(43)19-24)29(13-21-5-2-1-3-6-21)26-15-25(16-28(35)17-26)22-7-4-8-23(14-22)33(36)42/h1-12,14-20,29H,13H2,(H2,36,42)/t29-/m0/s1
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n/an/a 3.34n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394178
PNG
(4-{3-[(1S)-1- {5-[5-chloro-2- (1H-tetrazol- 1-yl)p...)
Show SMILES [O-][n+]1cc(ccc1[C@@H](Cc1ccccc1)c1cccc(c1)C1CCN(CC1)C(=O)NCC1CCOC1)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C37H38ClN7O3/c38-32-10-12-35(44-25-40-41-42-44)34(21-32)31-9-11-36(45(47)23-31)33(19-26-5-2-1-3-6-26)30-8-4-7-29(20-30)28-13-16-43(17-14-28)37(46)39-22-27-15-18-48-24-27/h1-12,20-21,23,25,27-28,33H,13-19,22,24H2,(H,39,46)/t27?,33-/m0/s1
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n/an/a 6.48n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394175
PNG
(4-{3-[(1S)-1- {5-[5-chloro-2- (1H-tetrazol- 1-yl)...)
Show SMILES [O-][n+]1cc(ccc1[C@@H](Cc1ccccc1)c1cccc(c1)C1CCN(CC1)C(=O)NC1CCOC1)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C36H36ClN7O3/c37-30-10-12-34(43-24-38-40-41-43)33(21-30)29-9-11-35(44(46)22-29)32(19-25-5-2-1-3-6-25)28-8-4-7-27(20-28)26-13-16-42(17-14-26)36(45)39-31-15-18-47-23-31/h1-12,20-22,24,26,31-32H,13-19,23H2,(H,39,45)/t31?,32-/m0/s1
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n/an/a 6.89n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394155
PNG
(4-{3-[(1S)-1- {5-[5-chloro-2- (1H-tetrazol- 1-yl)p...)
Show SMILES CCNC(=O)N1CCC(CC1)c1cccc(c1)[C@H](Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C34H34ClN7O2/c1-2-36-34(43)40-17-15-25(16-18-40)26-9-6-10-27(20-26)30(19-24-7-4-3-5-8-24)33-13-11-28(22-42(33)44)31-21-29(35)12-14-32(31)41-23-37-38-39-41/h3-14,20-23,25,30H,2,15-19H2,1H3,(H,36,43)/t30-/m0/s1
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n/an/a 7.25n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394162
PNG
(5-[5-chloro-2- (1H-tetrazol- 1-yl)phenyl]- 2-[(1S)...)
Show SMILES COCC(=O)N1CCC(CC1)c1cccc(c1)[C@H](Cc1ccccc1)c1ccc(c[nH+]1)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C34H33ClN6O2/c1-43-22-34(42)40-16-14-25(15-17-40)26-8-5-9-27(19-26)30(18-24-6-3-2-4-7-24)32-12-10-28(21-36-32)31-20-29(35)11-13-33(31)41-23-37-38-39-41/h2-13,19-21,23,25,30H,14-18,22H2,1H3/p+1/t30-/m0/s1
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n/an/a 8.17n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394165
PNG
(2-(4-{3-[(1S)- 1-{5-[5-chloro- 2-(1H- tetrazol-1- ...)
Show SMILES NC(=O)C(=O)N1CCC(CC1)c1cccc(c1)[C@H](Cc1ccccc1)c1ccc(c[nH+]1)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C33H30ClN7O2/c34-27-10-12-31(41-21-37-38-39-41)29(19-27)26-9-11-30(36-20-26)28(17-22-5-2-1-3-6-22)25-8-4-7-24(18-25)23-13-15-40(16-14-23)33(43)32(35)42/h1-12,18-21,23,28H,13-17H2,(H2,35,42)/p+1/t28-/m0/s1
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n/an/a 9.95n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394148
PNG
(4-[3-(1-{5-[5- chloro-2-(1H- tetrazol-1- yl)phenyl...)
Show SMILES CNC(=O)N1CCC(CC1)c1cccc(c1)C(Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C33H32ClN7O2/c1-35-33(42)39-16-14-24(15-17-39)25-8-5-9-26(19-25)29(18-23-6-3-2-4-7-23)32-12-10-27(21-41(32)43)30-20-28(34)11-13-31(30)40-22-36-37-38-40/h2-13,19-22,24,29H,14-18H2,1H3,(H,35,42)
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n/an/a 10.2n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394160
PNG
(5-[5-chloro-2- (1H-tetrazol- 1-yl)phenyl]- 2-[(1S)...)
Show SMILES Clc1ccc(c(c1)-c1ccc([nH+]c1)[C@@H](Cc1ccccc1)c1cccc(c1)C1CCN(CC1)C(=O)C1CC1)-n1cnnn1
Show InChI InChI=1S/C35H33ClN6O/c36-30-12-14-34(42-23-38-39-40-42)32(21-30)29-11-13-33(37-22-29)31(19-24-5-2-1-3-6-24)28-8-4-7-27(20-28)25-15-17-41(18-16-25)35(43)26-9-10-26/h1-8,11-14,20-23,25-26,31H,9-10,15-19H2/p+1/t31-/m0/s1
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n/an/a 10.6n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394157
PNG
(5-[5-chloro-2- (1H-tetrazol- 1-yl)phenyl]- 2-[(1S)...)
Show SMILES Clc1ccc(c(c1)-c1ccc([nH+]c1)[C@@H](Cc1ccccc1)c1cccc(c1)C1CCN(CC1)C(=O)C1CCCO1)-n1cnnn1
Show InChI InChI=1S/C36H35ClN6O2/c37-30-12-14-34(43-24-39-40-41-43)32(22-30)29-11-13-33(38-23-29)31(20-25-6-2-1-3-7-25)28-9-4-8-27(21-28)26-15-17-42(18-16-26)36(44)35-10-5-19-45-35/h1-4,6-9,11-14,21-24,26,31,35H,5,10,15-20H2/p+1/t31-,35?/m0/s1
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n/an/a 10.8n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394164
PNG
(5-[5-chloro-2- (1H-tetrazol- 1-yl)phenyl]- 2-[(1S)...)
Show SMILES FCC(=O)N1CCC(CC1)c1cccc(c1)[C@H](Cc1ccccc1)c1ccc(c[nH+]1)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C33H30ClFN6O/c34-28-10-12-32(41-22-37-38-39-41)30(19-28)27-9-11-31(36-21-27)29(17-23-5-2-1-3-6-23)26-8-4-7-25(18-26)24-13-15-40(16-14-24)33(42)20-35/h1-12,18-19,21-22,24,29H,13-17,20H2/p+1/t29-/m0/s1
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n/an/a 10.9n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394158
PNG
(3-[(4-{3-[(1S)- 1-{5-[5-chloro- 2-(1H- tetrazol-1-...)
Show SMILES Clc1ccc(c(c1)-c1ccc([nH+]c1)[C@@H](Cc1ccccc1)c1cccc(c1)C1CCN(CC1)C(=O)C1CC(=O)C1)-n1cnnn1
Show InChI InChI=1S/C36H33ClN6O2/c37-30-10-12-35(43-23-39-40-41-43)33(21-30)28-9-11-34(38-22-28)32(17-24-5-2-1-3-6-24)27-8-4-7-26(18-27)25-13-15-42(16-14-25)36(45)29-19-31(44)20-29/h1-12,18,21-23,25,29,32H,13-17,19-20H2/p+1/t32-/m0/s1
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n/an/a 11.1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394159
PNG
(5-[5-chloro-2- (1H-tetrazol- 1-yl)phenyl]- 2-[(1S)...)
Show SMILES COCCC(=O)N1CCC(CC1)c1cccc(c1)[C@H](Cc1ccccc1)c1ccc(c[nH+]1)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C35H35ClN6O2/c1-44-19-16-35(43)41-17-14-26(15-18-41)27-8-5-9-28(21-27)31(20-25-6-3-2-4-7-25)33-12-10-29(23-37-33)32-22-30(36)11-13-34(32)42-24-38-39-40-42/h2-13,21-24,26,31H,14-20H2,1H3/p+1/t31-/m0/s1
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n/an/a 11.2n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394166
PNG
(5-[5-chloro-2- (1H-tetrazol- 1-yl)phenyl]- 2-(1S)-...)
Show SMILES [O-][n+]1cc(ccc1[C@@H](Cc1ccccc1)c1cccc(c1)C1CCN(CC1)C(=O)C1COC1)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C35H33ClN6O3/c36-30-10-12-33(41-23-37-38-39-41)32(19-30)28-9-11-34(42(44)20-28)31(17-24-5-2-1-3-6-24)27-8-4-7-26(18-27)25-13-15-40(16-14-25)35(43)29-21-45-22-29/h1-12,18-20,23,25,29,31H,13-17,21-22H2/t31-/m0/s1
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n/an/a 11.8n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394144
PNG
(US9975874, Example 17 | US9975874, Example 18 | US...)
Show SMILES OC(=O)c1cccc(c1)-c1cccc(c1)C(CC1CC1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C30H24ClN5O3/c31-25-10-12-28(35-18-32-33-34-35)27(16-25)24-9-11-29(36(39)17-24)26(13-19-7-8-19)22-5-1-3-20(14-22)21-4-2-6-23(15-21)30(37)38/h1-6,9-12,14-19,26H,7-8,13H2,(H,37,38)
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n/an/a 12n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394144
PNG
(US9975874, Example 17 | US9975874, Example 18 | US...)
Show SMILES OC(=O)c1cccc(c1)-c1cccc(c1)C(CC1CC1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C30H24ClN5O3/c31-25-10-12-28(35-18-32-33-34-35)27(16-25)24-9-11-29(36(39)17-24)26(13-19-7-8-19)22-5-1-3-20(14-22)21-4-2-6-23(15-21)30(37)38/h1-6,9-12,14-19,26H,7-8,13H2,(H,37,38)
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n/an/a 12n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM394140
PNG
(US9975874, Example 13)
Show SMILES OC(=O)c1cccc(c1)-c1cc(F)cc(c1)C(Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C33H23ClFN5O3/c34-27-10-12-31(39-20-36-37-38-39)30(18-27)24-9-11-32(40(43)19-24)29(13-21-5-2-1-3-6-21)26-15-25(16-28(35)17-26)22-7-4-8-23(14-22)33(41)42/h1-12,14-20,29H,13H2,(H,41,42)
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n/an/a 12n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394161
PNG
(5-[5-chloro-2- (1H-tetrazol- 1-yl)phenyl]- 2-[(1S)...)
Show SMILES Clc1ccc(c(c1)-c1ccc([nH+]c1)[C@@H](Cc1ccccc1)c1cccc(c1)C1CCN(CC1)C(=O)C1CCO1)-n1cnnn1
Show InChI InChI=1S/C35H33ClN6O2/c36-29-10-12-33(42-23-38-39-40-42)31(21-29)28-9-11-32(37-22-28)30(19-24-5-2-1-3-6-24)27-8-4-7-26(20-27)25-13-16-41(17-14-25)35(43)34-15-18-44-34/h1-12,20-23,25,30,34H,13-19H2/p+1/t30-,34?/m0/s1
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n/an/a 12.2n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394177
PNG
(4-{3-[(1S)-1- {5-[5-chloro-2- (1H-tetrazol- 1-yl)p...)
Show SMILES [O-][n+]1cc(ccc1[C@@H](Cc1ccccc1)c1cccc(c1)C1CCN(CC1)C(=O)NC1CCC1)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C36H36ClN7O2/c37-30-13-15-34(43-24-38-40-41-43)33(22-30)29-12-14-35(44(46)23-29)32(20-25-6-2-1-3-7-25)28-9-4-8-27(21-28)26-16-18-42(19-17-26)36(45)39-31-10-5-11-31/h1-4,6-9,12-15,21-24,26,31-32H,5,10-11,16-20H2,(H,39,45)/t32-/m0/s1
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n/an/a 13.2n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394137
PNG
(US9975874, Example 10 | US9975874, Example 11 | US...)
Show SMILES OC(=O)c1ccc(cc1)-c1cccc(c1)C(Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C33H24ClN5O3/c34-28-14-16-31(38-21-35-36-37-38)30(19-28)27-13-15-32(39(42)20-27)29(17-22-5-2-1-3-6-22)26-8-4-7-25(18-26)23-9-11-24(12-10-23)33(40)41/h1-16,18-21,29H,17H2,(H,40,41)
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n/an/a 14n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394176
PNG
(4-{3-[(1S)-1- {5-[5-chloro-2- (1H-tetrazol- 1-yl)p...)
Show SMILES [O-][n+]1cc(ccc1[C@@H](Cc1ccccc1)c1cccc(c1)C1CCN(CC1)C(=O)NC1CC=CC1)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C37H36ClN7O2/c38-31-14-16-35(44-25-39-41-42-44)34(23-31)30-13-15-36(45(47)24-30)33(21-26-7-2-1-3-8-26)29-10-6-9-28(22-29)27-17-19-43(20-18-27)37(46)40-32-11-4-5-12-32/h1-10,13-16,22-25,27,32-33H,11-12,17-21H2,(H,40,46)/t33-/m0/s1
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n/an/a 18.5n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394148
PNG
(4-[3-(1-{5-[5- chloro-2-(1H- tetrazol-1- yl)phenyl...)
Show SMILES CNC(=O)N1CCC(CC1)c1cccc(c1)C(Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C33H32ClN7O2/c1-35-33(42)39-16-14-24(15-17-39)25-8-5-9-26(19-25)29(18-23-6-3-2-4-7-23)32-12-10-27(21-41(32)43)30-20-28(34)11-13-31(30)40-22-36-37-38-40/h2-13,19-22,24,29H,14-18H2,1H3,(H,35,42)
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n/an/a 19n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394137
PNG
(US9975874, Example 10 | US9975874, Example 11 | US...)
Show SMILES OC(=O)c1ccc(cc1)-c1cccc(c1)C(Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C33H24ClN5O3/c34-28-14-16-31(38-21-35-36-37-38)30(19-28)27-13-15-32(39(42)20-27)29(17-22-5-2-1-3-6-22)26-8-4-7-25(18-26)23-9-11-24(12-10-23)33(40)41/h1-16,18-21,29H,17H2,(H,40,41)
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n/an/a 19.1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM394141
PNG
(US9975874, Example 14)
Show SMILES OC(=O)c1cccc(c1)-c1cc(F)cc(c1)[C@H](Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C33H23ClFN5O3/c34-27-10-12-31(39-20-36-37-38-39)30(18-27)24-9-11-32(40(43)19-24)29(13-21-5-2-1-3-6-21)26-15-25(16-28(35)17-26)22-7-4-8-23(14-22)33(41)42/h1-12,14-20,29H,13H2,(H,41,42)/t29-/m0/s1
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n/an/a 19.1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394173
PNG
(4-{3-[(1S)-1- {5-[5-chloro-2- (1H-tetrazol- 1-yl)p...)
Show SMILES [O-][n+]1cc(ccc1[C@@H](Cc1ccccc1)c1cccc(c1)C1CCN(CC1)C(=O)NC1CCCC1)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C37H38ClN7O2/c38-31-14-16-35(44-25-39-41-42-44)34(23-31)30-13-15-36(45(47)24-30)33(21-26-7-2-1-3-8-26)29-10-6-9-28(22-29)27-17-19-43(20-18-27)37(46)40-32-11-4-5-12-32/h1-3,6-10,13-16,22-25,27,32-33H,4-5,11-12,17-21H2,(H,40,46)/t33-/m0/s1
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n/an/a 20.1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394163
PNG
(5-[5-chloro-2- (1H-tetrazol- 1-yl)phenyl]- 2-[(1S...)
Show SMILES FC(F)C(=O)N1CCC(CC1)c1cccc(c1)[C@H](Cc1ccccc1)c1ccc(c[nH+]1)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C33H29ClF2N6O/c34-27-10-12-31(42-21-38-39-40-42)29(19-27)26-9-11-30(37-20-26)28(17-22-5-2-1-3-6-22)25-8-4-7-24(18-25)23-13-15-41(16-14-23)33(43)32(35)36/h1-12,18-21,23,28,32H,13-17H2/p+1/t28-/m0/s1
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n/an/a 21.2n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM394128
PNG
(US9975874, Example 1 | US9975874, Example 2 | US99...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cccc(c1)C(Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C34H27ClN6O3/c1-44-34(42)37-29-14-10-24(11-15-29)25-8-5-9-26(19-25)30(18-23-6-3-2-4-7-23)33-16-12-27(21-41(33)43)31-20-28(35)13-17-32(31)40-22-36-38-39-40/h2-17,19-22,30H,18H2,1H3,(H,37,42)
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n/an/a 24.4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM394136
PNG
(US9975874, Example 9)
Show SMILES OC(=O)c1cccc(c1)-c1cccc(c1)[C@H](Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C33H24ClN5O3/c34-28-13-15-31(38-21-35-36-37-38)30(19-28)27-12-14-32(39(42)20-27)29(16-22-6-2-1-3-7-22)25-10-4-8-23(17-25)24-9-5-11-26(18-24)33(40)41/h1-15,17-21,29H,16H2,(H,40,41)/t29-/m0/s1
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n/an/a 24.9n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394156
PNG
(5-[5-chloro-2- (1H-tetrazol- 1-yl)phenyl]- 2-[(1S)...)
Show SMILES FC1(F)CC1C(=O)N1CCC(CC1)c1cccc(c1)[C@H](Cc1ccccc1)c1ccc(c[nH+]1)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C35H31ClF2N6O/c36-28-10-12-33(44-22-40-41-42-44)30(19-28)27-9-11-32(39-21-27)29(17-23-5-2-1-3-6-23)26-8-4-7-25(18-26)24-13-15-43(16-14-24)34(45)31-20-35(31,37)38/h1-12,18-19,21-22,24,29,31H,13-17,20H2/p+1/t29-,31?/m0/s1
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n/an/a 28.6n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394133
PNG
(US9975874, Example 6)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cccc(c1)[C@H](Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C33H26ClN5O3S/c1-43(41,42)29-14-10-24(11-15-29)25-8-5-9-26(19-25)30(18-23-6-3-2-4-7-23)33-16-12-27(21-39(33)40)31-20-28(34)13-17-32(31)38-22-35-36-37-38/h2-17,19-22,30H,18H2,1H3/t30-/m0/s1
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n/an/a 31.1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM394128
PNG
(US9975874, Example 1 | US9975874, Example 2 | US99...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cccc(c1)C(Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C34H27ClN6O3/c1-44-34(42)37-29-14-10-24(11-15-29)25-8-5-9-26(19-25)30(18-23-6-3-2-4-7-23)33-16-12-27(21-41(33)43)31-20-28(35)13-17-32(31)40-22-36-38-39-40/h2-17,19-22,30H,18H2,1H3,(H,37,42)
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n/an/a 34.3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394131
PNG
(US9975874, Example 4)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cccc(c1)C(Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C33H26ClN5O3S/c1-43(41,42)29-14-10-24(11-15-29)25-8-5-9-26(19-25)30(18-23-6-3-2-4-7-23)33-16-12-27(21-39(33)40)31-20-28(34)13-17-32(31)38-22-35-36-37-38/h2-17,19-22,30H,18H2,1H3
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n/an/a 38.9n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394135
PNG
(US9975874, Example 8)
Show SMILES OC(=O)c1cccc(c1)-c1cccc(c1)[C@@H](Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C33H24ClN5O3/c34-28-13-15-31(38-21-35-36-37-38)30(19-28)27-12-14-32(39(42)20-27)29(16-22-6-2-1-3-7-22)25-10-4-8-23(17-25)24-9-5-11-26(18-24)33(40)41/h1-15,17-21,29H,16H2,(H,40,41)/t29-/m1/s1
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n/an/a 41n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394171
PNG
(2-methoxyethyl 4-{3-[(1S)-1- {5-[5-chloro-2- (1H-t...)
Show SMILES COCCOC(=O)N1CCC(CC1)c1cccc(c1)[C@H](Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C35H35ClN6O4/c1-45-18-19-46-35(43)40-16-14-26(15-17-40)27-8-5-9-28(21-27)31(20-25-6-3-2-4-7-25)34-12-10-29(23-42(34)44)32-22-30(36)11-13-33(32)41-24-37-38-39-41/h2-13,21-24,26,31H,14-20H2,1H3/t31-/m0/s1
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n/an/a 43.9n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394149
PNG
(5-[5-chloro-2- (1H-tetrazol- 1-yl)phenyl]- 2-(1-{3...)
Show SMILES CS(=O)(=O)N1CCC(CC1)c1cccc(c1)C(Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C32H31ClN6O3S/c1-43(41,42)37-16-14-24(15-17-37)25-8-5-9-26(19-25)29(18-23-6-3-2-4-7-23)32-12-10-27(21-39(32)40)30-20-28(33)11-13-31(30)38-22-34-35-36-38/h2-13,19-22,24,29H,14-18H2,1H3
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n/an/a 59.4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394169
PNG
(2-fluoroethyl 4-{3-[(1S)-1- {5-[5-chloro-2- (1H-te...)
Show SMILES [O-][n+]1cc(ccc1[C@@H](Cc1ccccc1)c1cccc(c1)C1CCN(CC1)C(=O)OCCF)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C34H32ClFN6O3/c35-29-10-12-32(41-23-37-38-39-41)31(21-29)28-9-11-33(42(44)22-28)30(19-24-5-2-1-3-6-24)27-8-4-7-26(20-27)25-13-16-40(17-14-25)34(43)45-18-15-36/h1-12,20-23,25,30H,13-19H2/t30-/m0/s1
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n/an/a 63.4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM394134
PNG
(US9975874, Example 7)
Show SMILES OC(=O)c1cccc(c1)-c1cccc(c1)C(Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C33H24ClN5O3/c34-28-13-15-31(38-21-35-36-37-38)30(19-28)27-12-14-32(39(42)20-27)29(16-22-6-2-1-3-7-22)25-10-4-8-23(17-25)24-9-5-11-26(18-24)33(40)41/h1-15,17-21,29H,16H2,(H,40,41)
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n/an/a 77.7n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394150
PNG
(US9975874, Example 23 | methyl 4-[3- (1-{5-[5- chl...)
Show SMILES COC(=O)N1CCC(CC1)c1cccc(c1)C(Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C33H31ClN6O3/c1-43-33(41)38-16-14-24(15-17-38)25-8-5-9-26(19-25)29(18-23-6-3-2-4-7-23)32-12-10-27(21-40(32)42)30-20-28(34)11-13-31(30)39-22-35-36-37-39/h2-13,19-22,24,29H,14-18H2,1H3
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n/an/a 85.9n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM394165
PNG
(2-(4-{3-[(1S)- 1-{5-[5-chloro- 2-(1H- tetrazol-1- ...)
Show SMILES NC(=O)C(=O)N1CCC(CC1)c1cccc(c1)[C@H](Cc1ccccc1)c1ccc(c[nH+]1)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C33H30ClN7O2/c34-27-10-12-31(41-21-37-38-39-41)29(19-27)26-9-11-30(36-20-26)28(17-22-5-2-1-3-6-22)25-8-4-7-24(18-25)23-13-15-40(16-14-23)33(43)32(35)42/h1-12,18-21,23,28H,13-17H2,(H2,35,42)/p+1/t28-/m0/s1
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n/an/a 113n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394167
PNG
(US9975874, Example 41 | propyl 4-{3- [(1S)-1-{5-[5...)
Show SMILES CCCOC(=O)N1CCC(CC1)c1cccc(c1)[C@H](Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C35H35ClN6O3/c1-2-19-45-35(43)40-17-15-26(16-18-40)27-9-6-10-28(21-27)31(20-25-7-4-3-5-8-25)34-13-11-29(23-42(34)44)32-22-30(36)12-14-33(32)41-24-37-38-39-41/h3-14,21-24,26,31H,2,15-20H2,1H3/t31-/m0/s1
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n/an/a 131n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM394143
PNG
(US9975874, Example 16)
Show SMILES NC(=O)c1cccc(c1)-c1cc(F)cc(c1)[C@H](Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C33H24ClFN6O2/c34-27-10-12-31(40-20-37-38-39-40)30(18-27)24-9-11-32(41(43)19-24)29(13-21-5-2-1-3-6-21)26-15-25(16-28(35)17-26)22-7-4-8-23(14-22)33(36)42/h1-12,14-20,29H,13H2,(H2,36,42)/t29-/m0/s1
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n/an/a 178n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394170
PNG
(US9975874, Example 44 | cyclopropyl- methyl 4-{3- ...)
Show SMILES [O-][n+]1cc(ccc1[C@@H](Cc1ccccc1)c1cccc(c1)C1CCN(CC1)C(=O)OCC1CC1)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C36H35ClN6O3/c37-31-12-14-34(42-24-38-39-40-42)33(21-31)30-11-13-35(43(45)22-30)32(19-25-5-2-1-3-6-25)29-8-4-7-28(20-29)27-15-17-41(18-16-27)36(44)46-23-26-9-10-26/h1-8,11-14,20-22,24,26-27,32H,9-10,15-19,23H2/t32-/m0/s1
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n/an/a 184n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394147
PNG
(5-[5-chloro-2- (1H-tetrazol- 1-yl)phenyl]- 2-[2-ph...)
Show SMILES [O-][n+]1cc(ccc1C(Cc1ccccc1)c1cccc(c1)C1CCNCC1)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C31H29ClN6O/c32-27-10-12-30(37-21-34-35-36-37)29(19-27)26-9-11-31(38(39)20-26)28(17-22-5-2-1-3-6-22)25-8-4-7-24(18-25)23-13-15-33-16-14-23/h1-12,18-21,23,28,33H,13-17H2
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n/an/a 216n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394142
PNG
(US9975874, Example 15)
Show SMILES OC(=O)c1cccc(c1)-c1cc(F)cc(c1)[C@@H](Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C33H23ClFN5O3/c34-27-10-12-31(39-20-36-37-38-39)30(18-27)24-9-11-32(40(43)19-24)29(13-21-5-2-1-3-6-21)26-15-25(16-28(35)17-26)22-7-4-8-23(14-22)33(41)42/h1-12,14-20,29H,13H2,(H,41,42)/t29-/m1/s1
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n/an/a 232n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394153
PNG
(US9975874, Example 26 | tert-butyl 4- {3-[(1S)-1-{...)
Show SMILES CC(C)(C)OC(=O)N1CCC(CC1)c1cccc(c1)[C@H](Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C36H37ClN6O3/c1-36(2,3)46-35(44)41-18-16-26(17-19-41)27-10-7-11-28(21-27)31(20-25-8-5-4-6-9-25)34-14-12-29(23-43(34)45)32-22-30(37)13-15-33(32)42-24-38-39-40-42/h4-15,21-24,26,31H,16-20H2,1-3H3/t31-/m0/s1
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n/an/a 247n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM394144
PNG
(US9975874, Example 17 | US9975874, Example 18 | US...)
Show SMILES OC(=O)c1cccc(c1)-c1cccc(c1)C(CC1CC1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C30H24ClN5O3/c31-25-10-12-28(35-18-32-33-34-35)27(16-25)24-9-11-29(36(39)17-24)26(13-19-7-8-19)22-5-1-3-20(14-22)21-4-2-6-23(15-21)30(37)38/h1-6,9-12,14-19,26H,7-8,13H2,(H,37,38)
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n/an/a 250n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM394155
PNG
(4-{3-[(1S)-1- {5-[5-chloro-2- (1H-tetrazol- 1-yl)p...)
Show SMILES CCNC(=O)N1CCC(CC1)c1cccc(c1)[C@H](Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C34H34ClN7O2/c1-2-36-34(43)40-17-15-25(16-18-40)26-9-6-10-27(20-26)30(19-24-7-4-3-5-8-24)33-13-11-28(22-42(33)44)31-21-29(35)12-14-32(31)41-23-37-38-39-41/h3-14,20-23,25,30H,2,15-19H2,1H3,(H,36,43)/t30-/m0/s1
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n/an/a 271n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM394137
PNG
(US9975874, Example 10 | US9975874, Example 11 | US...)
Show SMILES OC(=O)c1ccc(cc1)-c1cccc(c1)C(Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C33H24ClN5O3/c34-28-14-16-31(38-21-35-36-37-38)30(19-28)27-13-15-32(39(42)20-27)29(17-22-5-2-1-3-6-22)26-8-4-7-25(18-26)23-9-11-24(12-10-23)33(40)41/h1-16,18-21,29H,17H2,(H,40,41)
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n/an/a 276n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM394164
PNG
(5-[5-chloro-2- (1H-tetrazol- 1-yl)phenyl]- 2-[(1S)...)
Show SMILES FCC(=O)N1CCC(CC1)c1cccc(c1)[C@H](Cc1ccccc1)c1ccc(c[nH+]1)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C33H30ClFN6O/c34-28-10-12-32(41-22-37-38-39-41)30(19-28)27-9-11-31(36-21-27)29(17-23-5-2-1-3-6-23)26-8-4-7-25(18-26)24-13-15-40(16-14-24)33(42)20-35/h1-12,18-19,21-22,24,29H,13-17,20H2/p+1/t29-/m0/s1
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n/an/a 322n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM394158
PNG
(3-[(4-{3-[(1S)- 1-{5-[5-chloro- 2-(1H- tetrazol-1-...)
Show SMILES Clc1ccc(c(c1)-c1ccc([nH+]c1)[C@@H](Cc1ccccc1)c1cccc(c1)C1CCN(CC1)C(=O)C1CC(=O)C1)-n1cnnn1
Show InChI InChI=1S/C36H33ClN6O2/c37-30-10-12-35(43-23-39-40-41-43)33(21-30)28-9-11-34(38-22-28)32(17-24-5-2-1-3-6-24)27-8-4-7-26(18-27)25-13-15-42(16-14-25)36(45)29-19-31(44)20-29/h1-12,18,21-23,25,29,32H,13-17,19-20H2/p+1/t32-/m0/s1
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n/an/a 324n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394174
PNG
(4-{3-[(1s)-1- {5-[5-chloro-2- (1H-tetrazol- 1-yl)p...)
Show SMILES COCCNC(=O)N1CCC(CC1)c1cccc(c1)[C@H](Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C35H36ClN7O3/c1-46-19-16-37-35(44)41-17-14-26(15-18-41)27-8-5-9-28(21-27)31(20-25-6-3-2-4-7-25)34-12-10-29(23-43(34)45)32-22-30(36)11-13-33(32)42-24-38-39-40-42/h2-13,21-24,26,31H,14-20H2,1H3,(H,37,44)/t31-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM394157
PNG
(5-[5-chloro-2- (1H-tetrazol- 1-yl)phenyl]- 2-[(1S)...)
Show SMILES Clc1ccc(c(c1)-c1ccc([nH+]c1)[C@@H](Cc1ccccc1)c1cccc(c1)C1CCN(CC1)C(=O)C1CCCO1)-n1cnnn1
Show InChI InChI=1S/C36H35ClN6O2/c37-30-12-14-34(43-24-39-40-41-43)32(22-30)29-11-13-33(38-23-29)31(20-25-6-2-1-3-7-25)28-9-4-8-27(21-28)26-15-17-42(18-16-26)36(44)35-10-5-19-45-35/h1-4,6-9,11-14,21-24,26,31,35H,5,10,15-20H2/p+1/t31-,35?/m0/s1
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n/an/a 336n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM394160
PNG
(5-[5-chloro-2- (1H-tetrazol- 1-yl)phenyl]- 2-[(1S)...)
Show SMILES Clc1ccc(c(c1)-c1ccc([nH+]c1)[C@@H](Cc1ccccc1)c1cccc(c1)C1CCN(CC1)C(=O)C1CC1)-n1cnnn1
Show InChI InChI=1S/C35H33ClN6O/c36-30-12-14-34(42-23-38-39-40-42)32(21-30)29-11-13-33(37-22-29)31(19-24-5-2-1-3-6-24)28-8-4-7-27(20-28)25-15-17-41(18-16-25)35(43)26-9-10-26/h1-8,11-14,20-23,25-26,31H,9-10,15-19H2/p+1/t31-/m0/s1
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n/an/a 371n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM394159
PNG
(5-[5-chloro-2- (1H-tetrazol- 1-yl)phenyl]- 2-[(1S)...)
Show SMILES COCCC(=O)N1CCC(CC1)c1cccc(c1)[C@H](Cc1ccccc1)c1ccc(c[nH+]1)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C35H35ClN6O2/c1-44-19-16-35(43)41-17-14-26(15-18-41)27-8-5-9-28(21-27)31(20-25-6-3-2-4-7-25)33-12-10-29(23-37-33)32-22-30(36)11-13-34(32)42-24-38-39-40-42/h2-13,21-24,26,31H,14-20H2,1H3/p+1/t31-/m0/s1
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n/an/a 376n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM394162
PNG
(5-[5-chloro-2- (1H-tetrazol- 1-yl)phenyl]- 2-[(1S)...)
Show SMILES COCC(=O)N1CCC(CC1)c1cccc(c1)[C@H](Cc1ccccc1)c1ccc(c[nH+]1)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C34H33ClN6O2/c1-43-22-34(42)40-16-14-25(15-17-40)26-8-5-9-27(19-26)30(18-24-6-3-2-4-7-24)32-12-10-28(21-36-32)31-20-29(35)11-13-33(31)41-23-37-38-39-41/h2-13,19-21,23,25,30H,14-18,22H2,1H3/p+1/t30-/m0/s1
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n/an/a 382n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM394178
PNG
(4-{3-[(1S)-1- {5-[5-chloro-2- (1H-tetrazol- 1-yl)p...)
Show SMILES [O-][n+]1cc(ccc1[C@@H](Cc1ccccc1)c1cccc(c1)C1CCN(CC1)C(=O)NCC1CCOC1)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C37H38ClN7O3/c38-32-10-12-35(44-25-40-41-42-44)34(21-32)31-9-11-36(45(47)23-31)33(19-26-5-2-1-3-6-26)30-8-4-7-29(20-30)28-13-16-43(17-14-28)37(46)39-22-27-15-18-48-24-27/h1-12,20-21,23,25,27-28,33H,13-19,22,24H2,(H,39,46)/t27?,33-/m0/s1
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n/an/a 384n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM394161
PNG
(5-[5-chloro-2- (1H-tetrazol- 1-yl)phenyl]- 2-[(1S)...)
Show SMILES Clc1ccc(c(c1)-c1ccc([nH+]c1)[C@@H](Cc1ccccc1)c1cccc(c1)C1CCN(CC1)C(=O)C1CCO1)-n1cnnn1
Show InChI InChI=1S/C35H33ClN6O2/c36-29-10-12-33(42-23-38-39-40-42)31(21-29)28-9-11-32(37-22-28)30(19-24-5-2-1-3-6-24)27-8-4-7-26(20-27)25-13-16-41(17-14-25)35(43)34-15-18-44-34/h1-12,20-23,25,30,34H,13-19H2/p+1/t30-,34?/m0/s1
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n/an/a 403n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM394166
PNG
(5-[5-chloro-2- (1H-tetrazol- 1-yl)phenyl]- 2-(1S)-...)
Show SMILES [O-][n+]1cc(ccc1[C@@H](Cc1ccccc1)c1cccc(c1)C1CCN(CC1)C(=O)C1COC1)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C35H33ClN6O3/c36-30-10-12-33(41-23-37-38-39-41)32(19-30)28-9-11-34(42(44)20-28)31(17-24-5-2-1-3-6-24)27-8-4-7-26(18-27)25-13-15-40(16-14-25)35(43)29-21-45-22-29/h1-12,18-20,23,25,29,31H,13-17,21-22H2/t31-/m0/s1
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n/an/a 413n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM394175
PNG
(4-{3-[(1S)-1- {5-[5-chloro-2- (1H-tetrazol- 1-yl)...)
Show SMILES [O-][n+]1cc(ccc1[C@@H](Cc1ccccc1)c1cccc(c1)C1CCN(CC1)C(=O)NC1CCOC1)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C36H36ClN7O3/c37-30-10-12-34(43-24-38-40-41-43)33(21-30)29-9-11-35(44(46)22-29)32(19-25-5-2-1-3-6-25)28-8-4-7-27(20-28)26-13-16-42(17-14-26)36(45)39-31-15-18-47-23-31/h1-12,20-22,24,26,31-32H,13-19,23H2,(H,39,45)/t31?,32-/m0/s1
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n/an/a 414n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394128
PNG
(US9975874, Example 1 | US9975874, Example 2 | US99...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cccc(c1)C(Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C34H27ClN6O3/c1-44-34(42)37-29-14-10-24(11-15-29)25-8-5-9-26(19-25)30(18-23-6-3-2-4-7-23)33-16-12-27(21-41(33)43)31-20-28(35)13-17-32(31)40-22-36-38-39-40/h2-17,19-22,30H,18H2,1H3,(H,37,42)
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n/an/a 424n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394172
PNG
(2,2,2- trifluoroethyl 4-{3-[(1S)-1- {5-[5-chloro-2...)
Show SMILES [O-][n+]1cc(ccc1[C@@H](Cc1ccccc1)c1cccc(c1)C1CCN(CC1)C(=O)OCC(F)(F)F)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C34H30ClF3N6O3/c35-28-10-12-31(43-22-39-40-41-43)30(19-28)27-9-11-32(44(46)20-27)29(17-23-5-2-1-3-6-23)26-8-4-7-25(18-26)24-13-15-42(16-14-24)33(45)47-21-34(36,37)38/h1-12,18-20,22,24,29H,13-17,21H2/t29-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM394148
PNG
(4-[3-(1-{5-[5- chloro-2-(1H- tetrazol-1- yl)phenyl...)
Show SMILES CNC(=O)N1CCC(CC1)c1cccc(c1)C(Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C33H32ClN7O2/c1-35-33(42)39-16-14-24(15-17-39)25-8-5-9-26(19-25)29(18-23-6-3-2-4-7-23)32-12-10-27(21-41(32)43)30-20-28(34)11-13-31(30)40-22-36-37-38-40/h2-13,19-22,24,29H,14-18H2,1H3,(H,35,42)
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n/an/a 496n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM394163
PNG
(5-[5-chloro-2- (1H-tetrazol- 1-yl)phenyl]- 2-[(1S...)
Show SMILES FC(F)C(=O)N1CCC(CC1)c1cccc(c1)[C@H](Cc1ccccc1)c1ccc(c[nH+]1)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C33H29ClF2N6O/c34-27-10-12-31(42-21-38-39-40-42)29(19-27)26-9-11-30(37-20-26)28(17-22-5-2-1-3-6-22)25-8-4-7-24(18-25)23-13-15-41(16-14-23)33(43)32(35)36/h1-12,18-21,23,28,32H,13-17H2/p+1/t28-/m0/s1
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n/an/a 536n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM394144
PNG
(US9975874, Example 17 | US9975874, Example 18 | US...)
Show SMILES OC(=O)c1cccc(c1)-c1cccc(c1)C(CC1CC1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C30H24ClN5O3/c31-25-10-12-28(35-18-32-33-34-35)27(16-25)24-9-11-29(36(39)17-24)26(13-19-7-8-19)22-5-1-3-20(14-22)21-4-2-6-23(15-21)30(37)38/h1-6,9-12,14-19,26H,7-8,13H2,(H,37,38)
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n/an/a 543n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394168
PNG
(2- methylpropyl 4-{3-[(1S)-1- {5-[5-chloro-2- (1H-...)
Show SMILES CC(C)COC(=O)N1CCC(CC1)c1cccc(c1)[C@H](Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C36H37ClN6O3/c1-25(2)23-46-36(44)41-17-15-27(16-18-41)28-9-6-10-29(20-28)32(19-26-7-4-3-5-8-26)35-13-11-30(22-43(35)45)33-21-31(37)12-14-34(33)42-24-38-39-40-42/h3-14,20-22,24-25,27,32H,15-19,23H2,1-2H3/t32-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM394177
PNG
(4-{3-[(1S)-1- {5-[5-chloro-2- (1H-tetrazol- 1-yl)p...)
Show SMILES [O-][n+]1cc(ccc1[C@@H](Cc1ccccc1)c1cccc(c1)C1CCN(CC1)C(=O)NC1CCC1)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C36H36ClN7O2/c37-30-13-15-34(43-24-38-40-41-43)33(22-30)29-12-14-35(44(46)23-29)32(20-25-6-2-1-3-7-25)28-9-4-8-27(21-28)26-16-18-42(19-17-26)36(45)39-31-10-5-11-31/h1-4,6-9,12-15,21-24,26,31-32H,5,10-11,16-20H2,(H,39,45)/t32-/m0/s1
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n/an/a 614n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM394171
PNG
(2-methoxyethyl 4-{3-[(1S)-1- {5-[5-chloro-2- (1H-t...)
Show SMILES COCCOC(=O)N1CCC(CC1)c1cccc(c1)[C@H](Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C35H35ClN6O4/c1-45-18-19-46-35(43)40-16-14-26(15-17-40)27-8-5-9-28(21-27)31(20-25-6-3-2-4-7-25)34-12-10-29(23-42(34)44)32-22-30(36)11-13-33(32)41-24-37-38-39-41/h2-13,21-24,26,31H,14-20H2,1H3/t31-/m0/s1
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n/an/a 659n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM394176
PNG
(4-{3-[(1S)-1- {5-[5-chloro-2- (1H-tetrazol- 1-yl)p...)
Show SMILES [O-][n+]1cc(ccc1[C@@H](Cc1ccccc1)c1cccc(c1)C1CCN(CC1)C(=O)NC1CC=CC1)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C37H36ClN7O2/c38-31-14-16-35(44-25-39-41-42-44)34(23-31)30-13-15-36(45(47)24-30)33(21-26-7-2-1-3-8-26)29-10-6-9-28(22-29)27-17-19-43(20-18-27)37(46)40-32-11-4-5-12-32/h1-10,13-16,22-25,27,32-33H,11-12,17-21H2,(H,40,46)/t33-/m0/s1
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n/an/a 696n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM394137
PNG
(US9975874, Example 10 | US9975874, Example 11 | US...)
Show SMILES OC(=O)c1ccc(cc1)-c1cccc(c1)C(Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C33H24ClN5O3/c34-28-14-16-31(38-21-35-36-37-38)30(19-28)27-13-15-32(39(42)20-27)29(17-22-5-2-1-3-6-22)26-8-4-7-25(18-26)23-9-11-24(12-10-23)33(40)41/h1-16,18-21,29H,17H2,(H,40,41)
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n/an/a 705n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM394148
PNG
(4-[3-(1-{5-[5- chloro-2-(1H- tetrazol-1- yl)phenyl...)
Show SMILES CNC(=O)N1CCC(CC1)c1cccc(c1)C(Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C33H32ClN7O2/c1-35-33(42)39-16-14-24(15-17-39)25-8-5-9-26(19-25)29(18-23-6-3-2-4-7-23)32-12-10-27(21-41(32)43)30-20-28(34)11-13-31(30)40-22-36-37-38-40/h2-13,19-22,24,29H,14-18H2,1H3,(H,35,42)
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n/an/a 714n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM394156
PNG
(5-[5-chloro-2- (1H-tetrazol- 1-yl)phenyl]- 2-[(1S)...)
Show SMILES FC1(F)CC1C(=O)N1CCC(CC1)c1cccc(c1)[C@H](Cc1ccccc1)c1ccc(c[nH+]1)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C35H31ClF2N6O/c36-28-10-12-33(44-22-40-41-42-44)30(19-28)27-9-11-32(39-21-27)29(17-23-5-2-1-3-6-23)26-8-4-7-25(18-26)24-13-15-43(16-14-24)34(45)31-20-35(31,37)38/h1-12,18-19,21-22,24,29,31H,13-17,20H2/p+1/t29-,31?/m0/s1
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n/an/a 820n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM394173
PNG
(4-{3-[(1S)-1- {5-[5-chloro-2- (1H-tetrazol- 1-yl)p...)
Show SMILES [O-][n+]1cc(ccc1[C@@H](Cc1ccccc1)c1cccc(c1)C1CCN(CC1)C(=O)NC1CCCC1)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C37H38ClN7O2/c38-31-14-16-35(44-25-39-41-42-44)34(23-31)30-13-15-36(45(47)24-30)33(21-26-7-2-1-3-8-26)29-10-6-9-28(22-29)27-17-19-43(20-18-27)37(46)40-32-11-4-5-12-32/h1-3,6-10,13-16,22-25,27,32-33H,4-5,11-12,17-21H2,(H,40,46)/t33-/m0/s1
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n/an/a 879n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394152
PNG
(US9975874, Example 25 | tert-butyl 4- {3-[(1R)-1-{...)
Show SMILES CC(C)(C)OC(=O)N1CCC(CC1)c1cccc(c1)[C@@H](Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C36H37ClN6O3/c1-36(2,3)46-35(44)41-18-16-26(17-19-41)27-10-7-11-28(21-27)31(20-25-8-5-4-6-9-25)34-14-12-29(23-43(34)45)32-22-30(37)13-15-33(32)42-24-38-39-40-42/h4-15,21-24,26,31H,16-20H2,1-3H3/t31-/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394154
PNG
(4-{3-[(1R)-1- {5-[5-chloro-2- (1H-tetrazol- 1-yl)p...)
Show SMILES CCNC(=O)N1CCC(CC1)c1cccc(c1)[C@@H](Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C34H34ClN7O2/c1-2-36-34(43)40-17-15-25(16-18-40)26-9-6-10-27(20-26)30(19-24-7-4-3-5-8-24)33-13-11-28(22-42(33)44)31-21-29(35)12-14-32(31)41-23-37-38-39-41/h3-14,20-23,25,30H,2,15-19H2,1H3,(H,36,43)/t30-/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394144
PNG
(US9975874, Example 17 | US9975874, Example 18 | US...)
Show SMILES OC(=O)c1cccc(c1)-c1cccc(c1)C(CC1CC1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C30H24ClN5O3/c31-25-10-12-28(35-18-32-33-34-35)27(16-25)24-9-11-29(36(39)17-24)26(13-19-7-8-19)22-5-1-3-20(14-22)21-4-2-6-23(15-21)30(37)38/h1-6,9-12,14-19,26H,7-8,13H2,(H,37,38)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM394149
PNG
(5-[5-chloro-2- (1H-tetrazol- 1-yl)phenyl]- 2-(1-{3...)
Show SMILES CS(=O)(=O)N1CCC(CC1)c1cccc(c1)C(Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C32H31ClN6O3S/c1-43(41,42)37-16-14-24(15-17-37)25-8-5-9-26(19-25)29(18-23-6-3-2-4-7-23)32-12-10-27(21-39(32)40)30-20-28(33)11-13-31(30)38-22-34-35-36-38/h2-13,19-22,24,29H,14-18H2,1H3
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n/an/a 1.04E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM394133
PNG
(US9975874, Example 6)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cccc(c1)[C@H](Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C33H26ClN5O3S/c1-43(41,42)29-14-10-24(11-15-29)25-8-5-9-26(19-25)30(18-23-6-3-2-4-7-23)33-16-12-27(21-39(33)40)31-20-28(34)13-17-32(31)38-22-35-36-37-38/h2-17,19-22,30H,18H2,1H3/t30-/m0/s1
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n/an/a 1.11E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394137
PNG
(US9975874, Example 10 | US9975874, Example 11 | US...)
Show SMILES OC(=O)c1ccc(cc1)-c1cccc(c1)C(Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C33H24ClN5O3/c34-28-14-16-31(38-21-35-36-37-38)30(19-28)27-13-15-32(39(42)20-27)29(17-22-5-2-1-3-6-22)26-8-4-7-25(18-26)23-9-11-24(12-10-23)33(40)41/h1-16,18-21,29H,17H2,(H,40,41)
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n/an/a 3.50E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM394131
PNG
(US9975874, Example 4)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cccc(c1)C(Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C33H26ClN5O3S/c1-43(41,42)29-14-10-24(11-15-29)25-8-5-9-26(19-25)30(18-23-6-3-2-4-7-23)33-16-12-27(21-39(33)40)31-20-28(34)13-17-32(31)38-22-35-36-37-38/h2-17,19-22,30H,18H2,1H3
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n/an/a 4.66E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))
BDBM394135
PNG
(US9975874, Example 8)
Show SMILES OC(=O)c1cccc(c1)-c1cccc(c1)[C@@H](Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C33H24ClN5O3/c34-28-13-15-31(38-21-35-36-37-38)30(19-28)27-12-14-32(39(42)20-27)29(16-22-6-2-1-3-7-22)25-10-4-8-23(17-25)24-9-5-11-26(18-24)33(40)41/h1-15,17-21,29H,16H2,(H,40,41)/t29-/m1/s1
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n/an/a 6.92E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394132
PNG
(US9975874, Example 5)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cccc(c1)[C@@H](Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C33H26ClN5O3S/c1-43(41,42)29-14-10-24(11-15-29)25-8-5-9-26(19-25)30(18-23-6-3-2-4-7-23)33-16-12-27(21-39(33)40)31-20-28(34)13-17-32(31)38-22-35-36-37-38/h2-17,19-22,30H,18H2,1H3/t30-/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US9975874 (2018)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%