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Patent code US9783530

Compile Data Set for Download or QSAR
Found 84 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 XIa


(Homo sapiens (Human))
BDBM345099
PNG
(4-[(2-{5-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-1-...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1F
Show InChI InChI=1S/C25H20ClFN6O4/c26-16-4-8-22(32-13-28-30-31-32)19(10-16)15-3-7-23(33(37)12-15)20(9-14-1-2-14)24(34)29-17-5-6-18(25(35)36)21(27)11-17/h3-8,10-14,20H,1-2,9H2,(H,29,34)(H,35,36)
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n/an/a 0.0700n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345082
PNG
(4-{[(2R)-2-{5-[5-chloro-2- (1H-tetrazol-1-yl)pheny...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C25H21ClN6O4/c26-18-6-10-22(31-14-27-29-30-31)20(12-18)17-5-9-23(32(36)13-17)21(11-15-1-2-15)24(33)28-19-7-3-16(4-8-19)25(34)35/h3-10,12-15,21H,1-2,11H2,(H,28,33)(H,34,35)/t21-/m1/s1
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n/an/a 0.140n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345057
PNG
(4-{[(2R)-2-{5-[5-chloro- 2-(1H-tetrazol-1- yl)phen...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C28H21ClN6O4/c29-21-9-13-25(34-17-30-32-33-34)23(15-21)20-8-12-26(35(39)16-20)24(14-18-4-2-1-3-5-18)27(36)31-22-10-6-19(7-11-22)28(37)38/h1-13,15-17,24H,14H2,(H,31,36)(H,37,38)/t24-/m1/s1
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n/an/a 0.160n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345105
PNG
(4-[(2-{5-[3-chloro-2- fluoro-6-(1H-tetrazol-1- yl)...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C25H20ClFN6O4/c26-19-8-10-21(32-13-28-30-31-32)22(23(19)27)16-5-9-20(33(37)12-16)18(11-14-1-2-14)24(34)29-17-6-3-15(4-7-17)25(35)36/h3-10,12-14,18H,1-2,11H2,(H,29,34)(H,35,36)
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n/an/a 0.190n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345061
PNG
(2-{5-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-1- oxi...)
Show SMILES Clc1ccc(c(c1)-c1ccc([nH+]c1)C(Cc1ccccc1)C(=O)Nc1ccc2cn[nH]c2c1)-n1cnnn1
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n/an/a 0.240n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345063
PNG
(4-{[(2R)-2-{5-[5-chloro- 2-(1H-tetrazol-1- yl)phen...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](Cc2ccc(F)cc2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C28H20ClFN6O4/c29-20-6-12-25(35-16-31-33-34-35)23(14-20)19-5-11-26(36(40)15-19)24(13-17-1-7-21(30)8-2-17)27(37)32-22-9-3-18(4-10-22)28(38)39/h1-12,14-16,24H,13H2,(H,32,37)(H,38,39)/t24-/m1/s1
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n/an/a 0.260n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345078
PNG
(2-(1-((4-Carboxyphenyl)amino)-1-oxo-3-phenylpropan...)
Show SMILES COc1cc(C(Cc2ccccc2)C(=O)Nc2ccc(cc2)C(O)=O)[n+]([O-])cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C29H22ClN3O5/c1-38-27-15-26(33(37)17-25(27)23-14-21(30)10-7-20(23)16-31)24(13-18-5-3-2-4-6-18)28(34)32-22-11-8-19(9-12-22)29(35)36/h2-12,14-15,17,24H,13H2,1H3,(H,32,34)(H,35,36)
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n/an/a 0.290n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345103
PNG
(4-[(2-{5-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-1-...)
Show SMILES Cc1cc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)ccc1C(O)=O
Show InChI InChI=1S/C26H23ClN6O4/c1-15-10-19(6-7-20(15)26(35)36)29-25(34)22(11-16-2-3-16)24-8-4-17(13-33(24)37)21-12-18(27)5-9-23(21)32-14-28-30-31-32/h4-10,12-14,16,22H,2-3,11H2,1H3,(H,29,34)(H,35,36)
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n/an/a 0.460n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345076
PNG
(4-{[(2R)-2-{5-[5-chloro- 2-(1,3-oxazol-5- yl)pheny...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-c2cnco2)cc1
Show InChI InChI=1S/C30H22ClN3O5/c31-22-9-12-24(28-16-32-18-39-28)25(15-22)21-8-13-27(34(38)17-21)26(14-19-4-2-1-3-5-19)29(35)33-23-10-6-20(7-11-23)30(36)37/h1-13,15-18,26H,14H2,(H,33,35)(H,36,37)/t26-/m1/s1
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n/an/a 0.520n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345096
PNG
(4-{[2-(5-{5-chloro-2-[4- (difluoromethyl)-1H-1,2,3...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cc(nn2)C(F)F)cc1
Show InChI InChI=1S/C27H22ClF2N5O4/c28-18-6-10-23(34-14-22(25(29)30)32-33-34)20(12-18)17-5-9-24(35(39)13-17)21(11-15-1-2-15)26(36)31-19-7-3-16(4-8-19)27(37)38/h3-10,12-15,21,25H,1-2,11H2,(H,31,36)(H,37,38)
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n/an/a 0.680n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345078
PNG
(2-(1-((4-Carboxyphenyl)amino)-1-oxo-3-phenylpropan...)
Show SMILES COc1cc(C(Cc2ccccc2)C(=O)Nc2ccc(cc2)C(O)=O)[n+]([O-])cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C29H22ClN3O5/c1-38-27-15-26(33(37)17-25(27)23-14-21(30)10-7-20(23)16-31)24(13-18-5-3-2-4-6-18)28(34)32-22-11-8-19(9-12-22)29(35)36/h2-12,14-15,17,24H,13H2,1H3,(H,32,34)(H,35,36)
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n/an/a 0.700n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein 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; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345072
PNG
(4-[(2-{5-[5-chloro-2- (1H-tetrazol-1- yl)phenyl]-1...)
Show SMILES OC(=O)C12CCC(CC1)(CC2)NC(=O)C(Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C30H29ClN6O4/c31-22-7-9-25(36-19-32-34-35-36)23(17-22)21-6-8-26(37(41)18-21)24(16-20-4-2-1-3-5-20)27(38)33-30-13-10-29(11-14-30,12-15-30)28(39)40/h1-9,17-19,24H,10-16H2,(H,33,38)(H,39,40)
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n/an/a 0.760n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345057
PNG
(4-{[(2R)-2-{5-[5-chloro- 2-(1H-tetrazol-1- yl)phen...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C28H21ClN6O4/c29-21-9-13-25(34-17-30-32-33-34)23(15-21)20-8-12-26(35(39)16-20)24(14-18-4-2-1-3-5-18)27(36)31-22-10-6-19(7-11-22)28(37)38/h1-13,15-17,24H,14H2,(H,31,36)(H,37,38)/t24-/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein 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; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345061
PNG
(2-{5-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-1- oxi...)
Show SMILES Clc1ccc(c(c1)-c1ccc([nH+]c1)C(Cc1ccccc1)C(=O)Nc1ccc2cn[nH]c2c1)-n1cnnn1
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US Patent
n/an/a 1.90n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein 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; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345096
PNG
(4-{[2-(5-{5-chloro-2-[4- (difluoromethyl)-1H-1,2,3...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cc(nn2)C(F)F)cc1
Show InChI InChI=1S/C27H22ClF2N5O4/c28-18-6-10-23(34-14-22(25(29)30)32-33-34)20(12-18)17-5-9-24(35(39)13-17)21(11-15-1-2-15)26(36)31-19-7-3-16(4-8-19)27(37)38/h3-10,12-15,21,25H,1-2,11H2,(H,31,36)(H,37,38)
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n/an/a 2.12n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345086
PNG
(3-chloro-4-[(2-{5-[5- chloro-2-(1H-tetrazol-1- yl)...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)c(Cl)c1
Show InChI InChI=1S/C25H20Cl2N6O4/c26-17-5-8-22(32-13-28-30-31-32)18(11-17)16-4-7-23(33(37)12-16)19(9-14-1-2-14)24(34)29-21-6-3-15(25(35)36)10-20(21)27/h3-8,10-14,19H,1-2,9H2,(H,29,34)(H,35,36)
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n/an/a 3.37n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345063
PNG
(4-{[(2R)-2-{5-[5-chloro- 2-(1H-tetrazol-1- yl)phen...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](Cc2ccc(F)cc2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C28H20ClFN6O4/c29-20-6-12-25(35-16-31-33-34-35)23(14-20)19-5-11-26(36(40)15-19)24(13-17-1-7-21(30)8-2-17)27(37)32-22-9-3-18(4-10-22)28(38)39/h1-12,14-16,24H,13H2,(H,32,37)(H,38,39)/t24-/m1/s1
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n/an/a 3.40n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein 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; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345059
PNG
(4-({(2R)-2-[5-(3-chloro- 2,6-difluorophenyl)-1- ox...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)c2ccc(c[n+]2[O-])-c2c(F)ccc(Cl)c2F)cc1
Show InChI InChI=1S/C27H19ClF2N2O4/c28-21-11-12-22(29)24(25(21)30)18-8-13-23(32(36)15-18)20(14-16-4-2-1-3-5-16)26(33)31-19-9-6-17(7-10-19)27(34)35/h1-13,15,20H,14H2,(H,31,33)(H,34,35)/t20-/m1/s1
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n/an/a 3.63n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345074
PNG
(US9783530, 19 | US9783530, 20 | methyl {4-[(2-{5-[...)
Show SMILES COC(=O)NC12CCC(CC1)(CC2)NC(=O)C(Cc1ccccc1)c1ccc(c[nH+]1)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C31H32ClN7O3/c1-42-29(41)36-31-14-11-30(12-15-31,13-16-31)35-28(40)25(17-21-5-3-2-4-6-21)26-9-7-22(19-33-26)24-18-23(32)8-10-27(24)39-20-34-37-38-39/h2-10,18-20,25H,11-17H2,1H3,(H,35,40)(H,36,41)/p+1
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n/an/a 4.10n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345084
PNG
(4-({2-[5-(3-chloro-6- cyano-2-fluorophenyl)-1- oxi...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2C#N)cc1
Show InChI InChI=1S/C25H19ClFN3O4/c26-20-9-5-16(12-28)22(23(20)27)17-6-10-21(30(34)13-17)19(11-14-1-2-14)24(31)29-18-7-3-15(4-8-18)25(32)33/h3-10,13-14,19H,1-2,11H2,(H,29,31)(H,32,33)
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n/an/a 4.24n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345108
PNG
(4-[(2-{5-[5-chloro-2-(1H- 1,2,3-triazol-1-yl)pheny...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[nH+]2)-c2cc(Cl)ccc2-n2ccnn2)cc1
Show InChI InChI=1S/C26H22ClN5O3/c27-19-6-10-24(32-12-11-29-31-32)21(14-19)18-5-9-23(28-15-18)22(13-16-1-2-16)25(33)30-20-7-3-17(4-8-20)26(34)35/h3-12,14-16,22H,1-2,13H2,(H,30,33)(H,34,35)/p+1
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n/an/a 4.70n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345089
PNG
(4-[(2-{5-[5-chloro-2-(1,3- oxazol-5-yl)phenyl]-1- ...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-c2cnco2)cc1
Show InChI InChI=1S/C27H22ClN3O5/c28-19-6-9-21(25-13-29-15-36-25)22(12-19)18-5-10-24(31(35)14-18)23(11-16-1-2-16)26(32)30-20-7-3-17(4-8-20)27(33)34/h3-10,12-16,23H,1-2,11H2,(H,30,32)(H,33,34)
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n/an/a 5.65n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345080
PNG
(2-(1-((4-carboxyphenyl)amino)-1-oxo-3-phenylpropan...)
Show SMILES Cc1cc(C(Cc2ccccc2)C(=O)Nc2ccc(cc2)C(O)=O)[n+]([O-])cc1-c1c(F)ccc(Cl)c1F
Show InChI InChI=1S/C28H21ClF2N2O4/c1-16-13-24(33(37)15-21(16)25-23(30)12-11-22(29)26(25)31)20(14-17-5-3-2-4-6-17)27(34)32-19-9-7-18(8-10-19)28(35)36/h2-13,15,20H,14H2,1H3,(H,32,34)(H,35,36)
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n/an/a 8.32n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345097
PNG
(4-{[2-(5-{5-chloro-2-[4- (hydroxymethyl)-1H-1,2,3-...)
Show SMILES OCc1cn(nn1)-c1ccc(Cl)cc1-c1ccc(C(CC2CC2)C(=O)Nc2ccc(cc2)C(O)=O)[n+]([O-])c1
Show InChI InChI=1S/C27H24ClN5O5/c28-19-6-10-24(32-14-21(15-34)30-31-32)22(12-19)18-5-9-25(33(38)13-18)23(11-16-1-2-16)26(35)29-20-7-3-17(4-8-20)27(36)37/h3-10,12-14,16,23,34H,1-2,11,15H2,(H,29,35)(H,36,37)
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n/an/a 8.45n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345074
PNG
(US9783530, 19 | US9783530, 20 | methyl {4-[(2-{5-[...)
Show SMILES COC(=O)NC12CCC(CC1)(CC2)NC(=O)C(Cc1ccccc1)c1ccc(c[nH+]1)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C31H32ClN7O3/c1-42-29(41)36-31-14-11-30(12-15-31,13-16-31)35-28(40)25(17-21-5-3-2-4-6-21)26-9-7-22(19-33-26)24-18-23(32)8-10-27(24)39-20-34-37-38-39/h2-10,18-20,25H,11-17H2,1H3,(H,35,40)(H,36,41)/p+1
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n/an/a 9.20n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein 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; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345078
PNG
(2-(1-((4-Carboxyphenyl)amino)-1-oxo-3-phenylpropan...)
Show SMILES COc1cc(C(Cc2ccccc2)C(=O)Nc2ccc(cc2)C(O)=O)[n+]([O-])cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C29H22ClN3O5/c1-38-27-15-26(33(37)17-25(27)23-14-21(30)10-7-20(23)16-31)24(13-18-5-3-2-4-6-18)28(34)32-22-11-8-19(9-12-22)29(35)36/h2-12,14-15,17,24H,13H2,1H3,(H,32,34)(H,35,36)
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n/an/a 9.39n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345062
PNG
(4-{[(2S)-2-{5-[5-chloro- 2-(1H-tetrazol-1- yl)phen...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@@H](Cc2ccc(F)cc2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C28H20ClFN6O4/c29-20-6-12-25(35-16-31-33-34-35)23(14-20)19-5-11-26(36(40)15-19)24(13-17-1-7-21(30)8-2-17)27(37)32-22-9-3-18(4-10-22)28(38)39/h1-12,14-16,24H,13H2,(H,32,37)(H,38,39)/t24-/m0/s1
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n/an/a 14.2n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345101
PNG
(4-[(2-{5-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-1-...)
Show SMILES Cc1cc(ccc1NC(=O)C(CC1CC1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1)C(O)=O
Show InChI InChI=1S/C26H23ClN6O4/c1-15-10-17(26(35)36)4-7-22(15)29-25(34)21(11-16-2-3-16)24-8-5-18(13-33(24)37)20-12-19(27)6-9-23(20)32-14-28-30-31-32/h4-10,12-14,16,21H,2-3,11H2,1H3,(H,29,34)(H,35,36)
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n/an/a 15.1n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345099
PNG
(4-[(2-{5-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-1-...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1F
Show InChI InChI=1S/C25H20ClFN6O4/c26-16-4-8-22(32-13-28-30-31-32)19(10-16)15-3-7-23(33(37)12-15)20(9-14-1-2-14)24(34)29-17-5-6-18(25(35)36)21(27)11-17/h3-8,10-14,20H,1-2,9H2,(H,29,34)(H,35,36)
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n/an/a 17.6n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein 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; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345099
PNG
(4-[(2-{5-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-1-...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1F
Show InChI InChI=1S/C25H20ClFN6O4/c26-16-4-8-22(32-13-28-30-31-32)19(10-16)15-3-7-23(33(37)12-15)20(9-14-1-2-14)24(34)29-17-5-6-18(25(35)36)21(27)11-17/h3-8,10-14,20H,1-2,9H2,(H,29,34)(H,35,36)
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n/an/a 18n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345059
PNG
(4-({(2R)-2-[5-(3-chloro- 2,6-difluorophenyl)-1- ox...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)c2ccc(c[n+]2[O-])-c2c(F)ccc(Cl)c2F)cc1
Show InChI InChI=1S/C27H19ClF2N2O4/c28-21-11-12-22(29)24(25(21)30)18-8-13-23(32(36)15-18)20(14-16-4-2-1-3-5-16)26(33)31-19-9-6-17(7-10-19)27(34)35/h1-13,15,20H,14H2,(H,31,33)(H,34,35)/t20-/m1/s1
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n/an/a 18.2n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein 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; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345069
PNG
(4-[({5-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-1- o...)
Show SMILES OC(=O)c1ccc(NC(=O)Cc2ccc(c[nH+]2)-c2cc(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C21H15ClN6O3/c22-15-4-8-19(28-12-24-26-27-28)18(9-15)14-3-7-17(23-11-14)10-20(29)25-16-5-1-13(2-6-16)21(30)31/h1-9,11-12H,10H2,(H,25,29)(H,30,31)/p+1
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n/an/a 18.6n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345093
PNG
(4-[(2-{5-[5-chloro-2- (trifluoromethoxy)phenyl]- 1...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2OC(F)(F)F)cc1
Show InChI InChI=1S/C25H20ClF3N2O5/c26-17-6-10-22(36-25(27,28)29)19(12-17)16-5-9-21(31(35)13-16)20(11-14-1-2-14)23(32)30-18-7-3-15(4-8-18)24(33)34/h3-10,12-14,20H,1-2,11H2,(H,30,32)(H,33,34)
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n/an/a 18.9n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345082
PNG
(4-{[(2R)-2-{5-[5-chloro-2- (1H-tetrazol-1-yl)pheny...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C25H21ClN6O4/c26-18-6-10-22(31-14-27-29-30-31)20(12-18)17-5-9-23(32(36)13-17)21(11-15-1-2-15)24(33)28-19-7-3-16(4-8-19)25(34)35/h3-10,12-15,21H,1-2,11H2,(H,28,33)(H,34,35)/t21-/m1/s1
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n/an/a 23.8n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein 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; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345078
PNG
(2-(1-((4-Carboxyphenyl)amino)-1-oxo-3-phenylpropan...)
Show SMILES COc1cc(C(Cc2ccccc2)C(=O)Nc2ccc(cc2)C(O)=O)[n+]([O-])cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C29H22ClN3O5/c1-38-27-15-26(33(37)17-25(27)23-14-21(30)10-7-20(23)16-31)24(13-18-5-3-2-4-6-18)28(34)32-22-11-8-19(9-12-22)29(35)36/h2-12,14-15,17,24H,13H2,1H3,(H,32,34)(H,35,36)
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n/an/a 24.6n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein 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; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345105
PNG
(4-[(2-{5-[3-chloro-2- fluoro-6-(1H-tetrazol-1- yl)...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C25H20ClFN6O4/c26-19-8-10-21(32-13-28-30-31-32)22(23(19)27)16-5-9-20(33(37)12-16)18(11-14-1-2-14)24(34)29-17-6-3-15(4-7-17)25(35)36/h3-10,12-14,18H,1-2,11H2,(H,29,34)(H,35,36)
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n/an/a 25.1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein 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; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345095
PNG
(4-[(2-{5-[2- (aminomethyl)-5- chlorophenyl]-1- oxi...)
Show SMILES NCc1ccc(Cl)cc1-c1ccc(C(CC2CC2)C(=O)Nc2ccc(cc2)C(O)=O)[n+]([O-])c1
Show InChI InChI=1S/C25H24ClN3O4/c26-19-7-3-17(13-27)21(12-19)18-6-10-23(29(33)14-18)22(11-15-1-2-15)24(30)28-20-8-4-16(5-9-20)25(31)32/h3-10,12,14-15,22H,1-2,11,13,27H2,(H,28,30)(H,31,32)
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n/an/a 30.6n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345056
PNG
(4-{[(2S)-2-{5-[5-chloro- 2-(1H-tetrazol-1- yl)phen...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C28H21ClN6O4/c29-21-9-13-25(34-17-30-32-33-34)23(15-21)20-8-12-26(35(39)16-20)24(14-18-4-2-1-3-5-18)27(36)31-22-10-6-19(7-11-22)28(37)38/h1-13,15-17,24H,14H2,(H,31,36)(H,37,38)/t24-/m0/s1
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n/an/a 32.7n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345083
PNG
(4-{[(2S)-2-{5-[5-chloro-2- (1H-tetrazol-1-yl)pheny...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@@H](CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C25H21ClN6O4/c26-18-6-10-22(31-14-27-29-30-31)20(12-18)17-5-9-23(32(36)13-17)21(11-15-1-2-15)24(33)28-19-7-3-16(4-8-19)25(34)35/h3-10,12-15,21H,1-2,11H2,(H,28,33)(H,34,35)/t21-/m0/s1
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n/an/a 37n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345080
PNG
(2-(1-((4-carboxyphenyl)amino)-1-oxo-3-phenylpropan...)
Show SMILES Cc1cc(C(Cc2ccccc2)C(=O)Nc2ccc(cc2)C(O)=O)[n+]([O-])cc1-c1c(F)ccc(Cl)c1F
Show InChI InChI=1S/C28H21ClF2N2O4/c1-16-13-24(33(37)15-21(16)25-23(30)12-11-22(29)26(25)31)20(14-17-5-3-2-4-6-17)27(34)32-19-9-7-18(8-10-19)28(35)36/h2-13,15,20H,14H2,1H3,(H,32,34)(H,35,36)
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n/an/a 42.3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein 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; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345070
PNG
(4-({2-[5-(3-chloro-2,6- difluorophenyl)-1- oxidopy...)
Show SMILES OC(=O)C12CCC(CC1)(CC2)NC(=O)C(Cc1ccccc1)c1ccc(c[nH+]1)-c1c(F)ccc(Cl)c1F
Show InChI InChI=1S/C29H27ClF2N2O3/c30-21-7-8-22(31)24(25(21)32)19-6-9-23(33-17-19)20(16-18-4-2-1-3-5-18)26(35)34-29-13-10-28(11-14-29,12-15-29)27(36)37/h1-9,17,20H,10-16H2,(H,34,35)(H,36,37)/p+1
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n/an/a 45n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein 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; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345098
PNG
(4-[(2-{5-[5-chloro-2-(1,3- thiazol-2-yl)phenyl]-1-...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-c2nccs2)cc1
Show InChI InChI=1S/C27H22ClN3O4S/c28-19-6-9-21(26-29-11-12-36-26)22(14-19)18-5-10-24(31(35)15-18)23(13-16-1-2-16)25(32)30-20-7-3-17(4-8-20)27(33)34/h3-12,14-16,23H,1-2,13H2,(H,30,32)(H,33,34)
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n/an/a 53.6n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345103
PNG
(4-[(2-{5-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-1-...)
Show SMILES Cc1cc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)ccc1C(O)=O
Show InChI InChI=1S/C26H23ClN6O4/c1-15-10-19(6-7-20(15)26(35)36)29-25(34)22(11-16-2-3-16)24-8-4-17(13-33(24)37)21-12-18(27)5-9-23(21)32-14-28-30-31-32/h4-10,12-14,16,22H,2-3,11H2,1H3,(H,29,34)(H,35,36)
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n/an/a 57n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345062
PNG
(4-{[(2S)-2-{5-[5-chloro- 2-(1H-tetrazol-1- yl)phen...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@@H](Cc2ccc(F)cc2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C28H20ClFN6O4/c29-20-6-12-25(35-16-31-33-34-35)23(14-20)19-5-11-26(36(40)15-19)24(13-17-1-7-21(30)8-2-17)27(37)32-22-9-3-18(4-10-22)28(38)39/h1-12,14-16,24H,13H2,(H,32,37)(H,38,39)/t24-/m0/s1
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n/an/a 67.1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein 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; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345084
PNG
(4-({2-[5-(3-chloro-6- cyano-2-fluorophenyl)-1- oxi...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2C#N)cc1
Show InChI InChI=1S/C25H19ClFN3O4/c26-20-9-5-16(12-28)22(23(20)27)17-6-10-21(30(34)13-17)19(11-14-1-2-14)24(31)29-18-7-3-15(4-8-18)25(32)33/h3-10,13-14,19H,1-2,11H2,(H,29,31)(H,32,33)
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n/an/a 80.4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein 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; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345103
PNG
(4-[(2-{5-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-1-...)
Show SMILES Cc1cc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)ccc1C(O)=O
Show InChI InChI=1S/C26H23ClN6O4/c1-15-10-19(6-7-20(15)26(35)36)29-25(34)22(11-16-2-3-16)24-8-4-17(13-33(24)37)21-12-18(27)5-9-23(21)32-14-28-30-31-32/h4-10,12-14,16,22H,2-3,11H2,1H3,(H,29,34)(H,35,36)
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n/an/a 83.1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein 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; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345056
PNG
(4-{[(2S)-2-{5-[5-chloro- 2-(1H-tetrazol-1- yl)phen...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C28H21ClN6O4/c29-21-9-13-25(34-17-30-32-33-34)23(15-21)20-8-12-26(35(39)16-20)24(14-18-4-2-1-3-5-18)27(36)31-22-10-6-19(7-11-22)28(37)38/h1-13,15-17,24H,14H2,(H,31,36)(H,37,38)/t24-/m0/s1
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n/an/a 83.1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein 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; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345096
PNG
(4-{[2-(5-{5-chloro-2-[4- (difluoromethyl)-1H-1,2,3...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cc(nn2)C(F)F)cc1
Show InChI InChI=1S/C27H22ClF2N5O4/c28-18-6-10-23(34-14-22(25(29)30)32-33-34)20(12-18)17-5-9-24(35(39)13-17)21(11-15-1-2-15)26(36)31-19-7-3-16(4-8-19)27(37)38/h3-10,12-15,21,25H,1-2,11H2,(H,31,36)(H,37,38)
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n/an/a 85.6n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein 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; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345064
PNG
(4-({[5-(3-chloro-2,6- difluorophenyl)-1- oxidopyri...)
Show SMILES OC(=O)c1ccc(NC(=O)Cc2ccc(c[n+]2[O-])-c2c(F)ccc(Cl)c2F)cc1
Show InChI InChI=1S/C20H13ClF2N2O4/c21-15-7-8-16(22)18(19(15)23)12-3-6-14(25(29)10-12)9-17(26)24-13-4-1-11(2-5-13)20(27)28/h1-8,10H,9H2,(H,24,26)(H,27,28)
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n/an/a 89.2n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345060
PNG
(2-[5-(3-chloro-2,6- difluorophenyl)-1- oxidopyridi...)
Show SMILES Fc1ccc(Cl)c(F)c1-c1ccc([nH+]c1)C(Cc1ccccc1)C(=O)Nc1ccc2cn[nH]c2c1
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n/an/a 91.4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein 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; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345091
PNG
(4-[(2-{5-[5-chloro-2-(1,3- oxazol-5-yl)phenyl]-1- ...)
Show SMILES Cc1cc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-c2cnco2)ccc1C(O)=O
Show InChI InChI=1S/C28H24ClN3O5/c1-16-10-20(6-8-21(16)28(34)35)31-27(33)24(11-17-2-3-17)25-9-4-18(14-32(25)36)23-12-19(29)5-7-22(23)26-13-30-15-37-26/h4-10,12-15,17,24H,2-3,11H2,1H3,(H,31,33)(H,34,35)
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n/an/a 94.5n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345060
PNG
(2-[5-(3-chloro-2,6- difluorophenyl)-1- oxidopyridi...)
Show SMILES Fc1ccc(Cl)c(F)c1-c1ccc([nH+]c1)C(Cc1ccccc1)C(=O)Nc1ccc2cn[nH]c2c1
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n/an/a 109n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345070
PNG
(4-({2-[5-(3-chloro-2,6- difluorophenyl)-1- oxidopy...)
Show SMILES OC(=O)C12CCC(CC1)(CC2)NC(=O)C(Cc1ccccc1)c1ccc(c[nH+]1)-c1c(F)ccc(Cl)c1F
Show InChI InChI=1S/C29H27ClF2N2O3/c30-21-7-8-22(31)24(25(21)32)19-6-9-23(33-17-19)20(16-18-4-2-1-3-5-18)26(35)34-29-13-10-28(11-14-29,12-15-29)27(36)37/h1-9,17,20H,10-16H2,(H,34,35)(H,36,37)/p+1
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n/an/a 112n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345088
PNG
(4-({2-[5-(3-chloro-2,6- difluorophenyl)-1- oxidopy...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2c(F)ccc(Cl)c2F)cc1
Show InChI InChI=1S/C24H19ClF2N2O4/c25-18-8-9-19(26)21(22(18)27)15-5-10-20(29(33)12-15)17(11-13-1-2-13)23(30)28-16-6-3-14(4-7-16)24(31)32/h3-10,12-13,17H,1-2,11H2,(H,28,30)(H,31,32)
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n/an/a 134n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345072
PNG
(4-[(2-{5-[5-chloro-2- (1H-tetrazol-1- yl)phenyl]-1...)
Show SMILES OC(=O)C12CCC(CC1)(CC2)NC(=O)C(Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C30H29ClN6O4/c31-22-7-9-25(36-19-32-34-35-36)23(17-22)21-6-8-26(37(41)18-21)24(16-20-4-2-1-3-5-20)27(38)33-30-13-10-29(11-14-30,12-15-30)28(39)40/h1-9,17-19,24H,10-16H2,(H,33,38)(H,39,40)
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n/an/a 144n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein 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; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345096
PNG
(4-{[2-(5-{5-chloro-2-[4- (difluoromethyl)-1H-1,2,3...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cc(nn2)C(F)F)cc1
Show InChI InChI=1S/C27H22ClF2N5O4/c28-18-6-10-23(34-14-22(25(29)30)32-33-34)20(12-18)17-5-9-24(35(39)13-17)21(11-15-1-2-15)26(36)31-19-7-3-16(4-8-19)27(37)38/h3-10,12-15,21,25H,1-2,11H2,(H,31,36)(H,37,38)
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n/an/a 181n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345092
PNG
(4-[(2-{5-[2- (aminomethyl)-5- chlorophenyl]-1- oxi...)
Show SMILES Cc1cc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2CN)ccc1C(O)=O
Show InChI InChI=1S/C26H26ClN3O4/c1-15-10-20(7-8-21(15)26(32)33)29-25(31)23(11-16-2-3-16)24-9-5-18(14-30(24)34)22-12-19(27)6-4-17(22)13-28/h4-10,12,14,16,23H,2-3,11,13,28H2,1H3,(H,29,31)(H,32,33)
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n/an/a 228n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345072
PNG
(4-[(2-{5-[5-chloro-2- (1H-tetrazol-1- yl)phenyl]-1...)
Show SMILES OC(=O)C12CCC(CC1)(CC2)NC(=O)C(Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C30H29ClN6O4/c31-22-7-9-25(36-19-32-34-35-36)23(17-22)21-6-8-26(37(41)18-21)24(16-20-4-2-1-3-5-20)27(38)33-30-13-10-29(11-14-30,12-15-30)28(39)40/h1-9,17-19,24H,10-16H2,(H,33,38)(H,39,40)
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n/an/a 271n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345096
PNG
(4-{[2-(5-{5-chloro-2-[4- (difluoromethyl)-1H-1,2,3...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cc(nn2)C(F)F)cc1
Show InChI InChI=1S/C27H22ClF2N5O4/c28-18-6-10-23(34-14-22(25(29)30)32-33-34)20(12-18)17-5-9-24(35(39)13-17)21(11-15-1-2-15)26(36)31-19-7-3-16(4-8-19)27(37)38/h3-10,12-15,21,25H,1-2,11H2,(H,31,36)(H,37,38)
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n/an/a 363n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein 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; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345077
PNG
(4-{[(2S)-2-{5-[5-chloro- 2-(1,3-oxazol-5- yl)pheny...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-c2cnco2)cc1
Show InChI InChI=1S/C30H22ClN3O5/c31-22-9-12-24(28-16-32-18-39-28)25(15-22)21-8-13-27(34(38)17-21)26(14-19-4-2-1-3-5-19)29(35)33-23-10-6-20(7-11-23)30(36)37/h1-13,15-18,26H,14H2,(H,33,35)(H,36,37)/t26-/m0/s1
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n/an/a 364n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345068
PNG
(4-[({5-[5-chloro-2- (difluoromethyl)phenyl]- 1-oxi...)
Show SMILES OC(=O)c1ccc(NC(=O)Cc2ccc(c[nH+]2)-c2cc(Cl)ccc2C(F)F)cc1
Show InChI InChI=1S/C21H15ClF2N2O3/c22-14-4-8-17(20(23)24)18(9-14)13-3-7-16(25-11-13)10-19(27)26-15-5-1-12(2-6-15)21(28)29/h1-9,11,20H,10H2,(H,26,27)(H,28,29)/p+1
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n/an/a 388n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345089
PNG
(4-[(2-{5-[5-chloro-2-(1,3- oxazol-5-yl)phenyl]-1- ...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-c2cnco2)cc1
Show InChI InChI=1S/C27H22ClN3O5/c28-19-6-9-21(25-13-29-15-36-25)22(12-19)18-5-10-24(31(35)14-18)23(11-16-1-2-16)26(32)30-20-7-3-17(4-8-20)27(33)34/h3-10,12-16,23H,1-2,11H2,(H,30,32)(H,33,34)
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n/an/a 408n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein 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; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345089
PNG
(4-[(2-{5-[5-chloro-2-(1,3- oxazol-5-yl)phenyl]-1- ...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-c2cnco2)cc1
Show InChI InChI=1S/C27H22ClN3O5/c28-19-6-9-21(25-13-29-15-36-25)22(12-19)18-5-10-24(31(35)14-18)23(11-16-1-2-16)26(32)30-20-7-3-17(4-8-20)27(33)34/h3-10,12-16,23H,1-2,11H2,(H,30,32)(H,33,34)
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n/an/a 443n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345084
PNG
(4-({2-[5-(3-chloro-6- cyano-2-fluorophenyl)-1- oxi...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2C#N)cc1
Show InChI InChI=1S/C25H19ClFN3O4/c26-20-9-5-16(12-28)22(23(20)27)17-6-10-21(30(34)13-17)19(11-14-1-2-14)24(31)29-18-7-3-15(4-8-18)25(32)33/h3-10,13-14,19H,1-2,11H2,(H,29,31)(H,32,33)
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n/an/a 458n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345108
PNG
(4-[(2-{5-[5-chloro-2-(1H- 1,2,3-triazol-1-yl)pheny...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[nH+]2)-c2cc(Cl)ccc2-n2ccnn2)cc1
Show InChI InChI=1S/C26H22ClN5O3/c27-19-6-10-24(32-12-11-29-31-32)21(14-19)18-5-9-23(28-15-18)22(13-16-1-2-16)25(33)30-20-7-3-17(4-8-20)26(34)35/h3-12,14-16,22H,1-2,13H2,(H,30,33)(H,34,35)/p+1
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n/an/a 678n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein 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; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345086
PNG
(3-chloro-4-[(2-{5-[5- chloro-2-(1H-tetrazol-1- yl)...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)c(Cl)c1
Show InChI InChI=1S/C25H20Cl2N6O4/c26-17-5-8-22(32-13-28-30-31-32)18(11-17)16-4-7-23(33(37)12-16)19(9-14-1-2-14)24(34)29-21-6-3-15(25(35)36)10-20(21)27/h3-8,10-14,19H,1-2,9H2,(H,29,34)(H,35,36)
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n/an/a 692n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein 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; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345081
PNG
(6-(1-((4-carboxyphenyl)amino)-1-oxo-3-phenylpropan...)
Show SMILES Cc1c(ccc(C(Cc2ccccc2)C(=O)Nc2ccc(cc2)C(O)=O)[n+]1[O-])-c1c(F)ccc(Cl)c1F
Show InChI InChI=1S/C28H21ClF2N2O4/c1-16-20(25-23(30)13-12-22(29)26(25)31)11-14-24(33(16)37)21(15-17-5-3-2-4-6-17)27(34)32-19-9-7-18(8-10-19)28(35)36/h2-14,21H,15H2,1H3,(H,32,34)(H,35,36)
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n/an/a 693n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345067
PNG
(4-[({5-[5-chloro-2- (difluoromethoxy) phenyl]-1- o...)
Show SMILES OC(=O)c1ccc(NC(=O)Cc2ccc(c[nH+]2)-c2cc(Cl)ccc2OC(F)F)cc1
Show InChI InChI=1S/C21H15ClF2N2O4/c22-14-4-8-18(30-21(23)24)17(9-14)13-3-7-16(25-11-13)10-19(27)26-15-5-1-12(2-6-15)20(28)29/h1-9,11,21H,10H2,(H,26,27)(H,28,29)/p+1
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n/an/a 711n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345086
PNG
(3-chloro-4-[(2-{5-[5- chloro-2-(1H-tetrazol-1- yl)...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)c(Cl)c1
Show InChI InChI=1S/C25H20Cl2N6O4/c26-17-5-8-22(32-13-28-30-31-32)18(11-17)16-4-7-23(33(37)12-16)19(9-14-1-2-14)24(34)29-21-6-3-15(25(35)36)10-20(21)27/h3-8,10-14,19H,1-2,9H2,(H,29,34)(H,35,36)
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n/an/a 752n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345058
PNG
(4-({(2S)-2-[5-(3-chloro- 2,6-difluorophenyl)-1- ox...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)c2ccc(c[n+]2[O-])-c2c(F)ccc(Cl)c2F)cc1
Show InChI InChI=1S/C27H19ClF2N2O4/c28-21-11-12-22(29)24(25(21)30)18-8-13-23(32(36)15-18)20(14-16-4-2-1-3-5-16)26(33)31-19-9-6-17(7-10-19)27(34)35/h1-13,15,20H,14H2,(H,31,33)(H,34,35)/t20-/m0/s1
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n/an/a 825n/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 US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345093
PNG
(4-[(2-{5-[5-chloro-2- (trifluoromethoxy)phenyl]- 1...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2OC(F)(F)F)cc1
Show InChI InChI=1S/C25H20ClF3N2O5/c26-17-6-10-22(36-25(27,28)29)19(12-17)16-5-9-21(31(35)13-16)20(11-14-1-2-14)23(32)30-18-7-3-15(4-8-18)24(33)34/h3-10,12-14,20H,1-2,11H2,(H,30,32)(H,33,34)
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n/an/a 830n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein 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; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345093
PNG
(4-[(2-{5-[5-chloro-2- (trifluoromethoxy)phenyl]- 1...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2OC(F)(F)F)cc1
Show InChI InChI=1S/C25H20ClF3N2O5/c26-17-6-10-22(36-25(27,28)29)19(12-17)16-5-9-21(31(35)13-16)20(11-14-1-2-14)23(32)30-18-7-3-15(4-8-18)24(33)34/h3-10,12-14,20H,1-2,11H2,(H,30,32)(H,33,34)
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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 US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345074
PNG
(US9783530, 19 | US9783530, 20 | methyl {4-[(2-{5-[...)
Show SMILES COC(=O)NC12CCC(CC1)(CC2)NC(=O)C(Cc1ccccc1)c1ccc(c[nH+]1)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C31H32ClN7O3/c1-42-29(41)36-31-14-11-30(12-15-31,13-16-31)35-28(40)25(17-21-5-3-2-4-6-21)26-9-7-22(19-33-26)24-18-23(32)8-10-27(24)39-20-34-37-38-39/h2-10,18-20,25H,11-17H2,1H3,(H,35,40)(H,36,41)/p+1
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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 US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345101
PNG
(4-[(2-{5-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-1-...)
Show SMILES Cc1cc(ccc1NC(=O)C(CC1CC1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1)C(O)=O
Show InChI InChI=1S/C26H23ClN6O4/c1-15-10-17(26(35)36)4-7-22(15)29-25(34)21(11-16-2-3-16)24-8-5-18(13-33(24)37)20-12-19(27)6-9-23(20)32-14-28-30-31-32/h4-10,12-14,16,21H,2-3,11H2,1H3,(H,29,34)(H,35,36)
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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 US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345069
PNG
(4-[({5-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-1- o...)
Show SMILES OC(=O)c1ccc(NC(=O)Cc2ccc(c[nH+]2)-c2cc(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C21H15ClN6O3/c22-15-4-8-19(28-12-24-26-27-28)18(9-15)14-3-7-17(23-11-14)10-20(29)25-16-5-1-13(2-6-16)21(30)31/h1-9,11-12H,10H2,(H,25,29)(H,30,31)/p+1
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n/an/a 1.35E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein 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; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345064
PNG
(4-({[5-(3-chloro-2,6- difluorophenyl)-1- oxidopyri...)
Show SMILES OC(=O)c1ccc(NC(=O)Cc2ccc(c[n+]2[O-])-c2c(F)ccc(Cl)c2F)cc1
Show InChI InChI=1S/C20H13ClF2N2O4/c21-15-7-8-16(22)18(19(15)23)12-3-6-14(25(29)10-12)9-17(26)24-13-4-1-11(2-5-13)20(27)28/h1-8,10H,9H2,(H,24,26)(H,27,28)
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n/an/a 1.57E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein 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; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345097
PNG
(4-{[2-(5-{5-chloro-2-[4- (hydroxymethyl)-1H-1,2,3-...)
Show SMILES OCc1cn(nn1)-c1ccc(Cl)cc1-c1ccc(C(CC2CC2)C(=O)Nc2ccc(cc2)C(O)=O)[n+]([O-])c1
Show InChI InChI=1S/C27H24ClN5O5/c28-19-6-10-24(32-14-21(15-34)30-31-32)22(12-19)18-5-9-25(33(38)13-18)23(11-16-1-2-16)26(35)29-20-7-3-17(4-8-20)27(36)37/h3-10,12-14,16,23,34H,1-2,11,15H2,(H,29,35)(H,36,37)
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US Patent
n/an/a 1.61E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein 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; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345095
PNG
(4-[(2-{5-[2- (aminomethyl)-5- chlorophenyl]-1- oxi...)
Show SMILES NCc1ccc(Cl)cc1-c1ccc(C(CC2CC2)C(=O)Nc2ccc(cc2)C(O)=O)[n+]([O-])c1
Show InChI InChI=1S/C25H24ClN3O4/c26-19-7-3-17(13-27)21(12-19)18-6-10-23(29(33)14-18)22(11-15-1-2-15)24(30)28-20-8-4-16(5-9-20)25(31)32/h3-10,12,14-15,22H,1-2,11,13,27H2,(H,28,30)(H,31,32)
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n/an/a 1.88E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein 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; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345065
PNG
(4-({[5-(5-chloro-2- cyclopropylphenyl)-1- oxidopyr...)
Show SMILES OC(=O)c1ccc(NC(=O)Cc2ccc(c[n+]2[O-])-c2cc(Cl)ccc2C2CC2)cc1
Show InChI InChI=1S/C23H19ClN2O4/c24-17-6-10-20(14-1-2-14)21(11-17)16-5-9-19(26(30)13-16)12-22(27)25-18-7-3-15(4-8-18)23(28)29/h3-11,13-14H,1-2,12H2,(H,25,27)(H,28,29)
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n/an/a 2.19E+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 US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345101
PNG
(4-[(2-{5-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-1-...)
Show SMILES Cc1cc(ccc1NC(=O)C(CC1CC1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1)C(O)=O
Show InChI InChI=1S/C26H23ClN6O4/c1-15-10-17(26(35)36)4-7-22(15)29-25(34)21(11-16-2-3-16)24-8-5-18(13-33(24)37)20-12-19(27)6-9-23(20)32-14-28-30-31-32/h4-10,12-14,16,21H,2-3,11H2,1H3,(H,29,34)(H,35,36)
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n/an/a 2.35E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein 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; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345066
PNG
(4-({[5-(5-chloro-2- cyclopropylphenyl)-1- oxidopyr...)
Show SMILES OC(C(=O)Nc1ccc(cc1)C(O)=O)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1C1CC1
Show InChI InChI=1S/C23H19ClN2O5/c24-16-6-9-18(13-1-2-13)19(11-16)15-5-10-20(26(31)12-15)21(27)22(28)25-17-7-3-14(4-8-17)23(29)30/h3-13,21,27H,1-2H2,(H,25,28)(H,29,30)
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n/an/a 2.51E+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 US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345099
PNG
(4-[(2-{5-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-1-...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1F
Show InChI InChI=1S/C25H20ClFN6O4/c26-16-4-8-22(32-13-28-30-31-32)19(10-16)15-3-7-23(33(37)12-15)20(9-14-1-2-14)24(34)29-17-5-6-18(25(35)36)21(27)11-17/h3-8,10-14,20H,1-2,9H2,(H,29,34)(H,35,36)
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n/an/a 3.26E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein 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; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM345083
PNG
(4-{[(2S)-2-{5-[5-chloro-2- (1H-tetrazol-1-yl)pheny...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@@H](CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C25H21ClN6O4/c26-18-6-10-22(31-14-27-29-30-31)20(12-18)17-5-9-23(32(36)13-17)21(11-15-1-2-15)24(33)28-19-7-3-16(4-8-19)25(34)35/h3-10,12-15,21H,1-2,11H2,(H,28,33)(H,34,35)/t21-/m0/s1
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n/an/a 5.82E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Kallikrein 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; Fishe...


US Patent US9783530 (2017)

More data for this
Ligand-Target Pair
Coagulation factor XIa


(Homo sapiens (Human))
BDBM345070
PNG
(4-({2-[5-(3-chloro-2,6- difluorophenyl)-1- oxidopy...)
Show SMILES OC(=O)C12CCC(CC1)(CC2)NC(=O)C(Cc1ccccc1)c1ccc(c[nH+]1)-c1c(F)ccc(Cl)c1F
Show InChI InChI=1S/C29H27ClF2N2O3/c30-21-7-8-22(31)24(25(21)32)19-6-9-23(33-17-19)20(16-18-4-2-1-3-5-18)26(35)34-29-13-10-28(11-14-29,12-15-29)27(36)37/h1-9,17,20H,10-16H2,(H,34,35)(H,36,37)/p+1
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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 US9783530 (2017)

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