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Patent code US10472344

Compile Data Set for Download or QSAR
Found 12 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))
BDBM419907
PNG
((S)-2-(1-(3-AMMONIO-1H-INDAZOLE-6-CARBOXAMIDO)-2-P...)
Show SMILES Nc1n[nH]c2cc(ccc12)C(=O)N[C@@H](Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1/C28H22ClN9O2/c29-20-8-11-25(37-16-31-35-36-37)22(14-20)19-7-10-26(38(40)15-19)24(12-17-4-2-1-3-5-17)32-28(39)18-6-9-21-23(13-18)33-34-27(21)30/h1-11,13-16,24H,12H2,(H,32,39)(H3,30,33,34)/t24-/s2
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0.900n/an/an/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 US10472344 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM419910
PNG
(US10472344, Example 4)
Show SMILES NC(=O)c1ccc(s1)C(=O)N[C@@H](Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C26H20ClN7O3S/c27-18-7-9-21(33-15-29-31-32-33)19(13-18)17-6-8-22(34(37)14-17)20(12-16-4-2-1-3-5-16)30-26(36)24-11-10-23(38-24)25(28)35/h1-11,13-15,20H,12H2,(H2,28,35)(H,30,36)/t20-/m0/s1
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1.30n/an/an/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 US10472344 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM419908
PNG
(US10472344, Example 2)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C29H24ClN7O4/c1-41-29(39)32-23-11-7-20(8-12-23)28(38)33-25(15-19-5-3-2-4-6-19)27-13-9-21(17-37(27)40)24-16-22(30)10-14-26(24)36-18-31-34-35-36/h2-14,16-18,25H,15H2,1H3,(H,32,39)(H,33,38)/t25-/m0/s1
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3.60n/an/an/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 US10472344 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM419912
PNG
(US10472344, Example 6)
Show SMILES OC(=O)c1ccc(s1)C(=O)N[C@@H](Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C26H19ClN6O4S/c27-18-7-9-21(32-15-28-30-31-32)19(13-18)17-6-8-22(33(37)14-17)20(12-16-4-2-1-3-5-16)29-25(34)23-10-11-24(38-23)26(35)36/h1-11,13-15,20H,12H2,(H,29,34)(H,35,36)/t20-/m0/s1
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6.90n/an/an/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 US10472344 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM419913
PNG
(US10472344, Example 7)
Show SMILES COCC(=O)Nc1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C30H26ClN7O4/c1-42-18-29(39)33-24-11-7-21(8-12-24)30(40)34-26(15-20-5-3-2-4-6-20)28-13-9-22(17-38(28)41)25-16-23(31)10-14-27(25)37-19-32-35-36-37/h2-14,16-17,19,26H,15,18H2,1H3,(H,33,39)(H,34,40)/t26-/m0/s1
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20n/an/an/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 US10472344 (2019)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM419907
PNG
((S)-2-(1-(3-AMMONIO-1H-INDAZOLE-6-CARBOXAMIDO)-2-P...)
Show SMILES Nc1n[nH]c2cc(ccc12)C(=O)N[C@@H](Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1/C28H22ClN9O2/c29-20-8-11-25(37-16-31-35-36-37)22(14-20)19-7-10-26(38(40)15-19)24(12-17-4-2-1-3-5-17)32-28(39)18-6-9-21-23(13-18)33-34-27(21)30/h1-11,13-16,24H,12H2,(H,32,39)(H3,30,33,34)/t24-/s2
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25n/an/an/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 US10472344 (2019)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM419910
PNG
(US10472344, Example 4)
Show SMILES NC(=O)c1ccc(s1)C(=O)N[C@@H](Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C26H20ClN7O3S/c27-18-7-9-21(33-15-29-31-32-33)19(13-18)17-6-8-22(34(37)14-17)20(12-16-4-2-1-3-5-16)30-26(36)24-11-10-23(38-24)25(28)35/h1-11,13-15,20H,12H2,(H2,28,35)(H,30,36)/t20-/m0/s1
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36n/an/an/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 US10472344 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM419911
PNG
(US10472344, Example 5)
Show SMILES OC(=O)c1ccc(cc1)C(=O)NC(Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C28H21ClN6O4/c29-22-11-13-25(34-17-30-32-33-34)23(15-22)21-10-12-26(35(39)16-21)24(14-18-4-2-1-3-5-18)31-27(36)19-6-8-20(9-7-19)28(37)38/h1-13,15-17,24H,14H2,(H,31,36)(H,37,38)
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83n/an/an/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 US10472344 (2019)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM419908
PNG
(US10472344, Example 2)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C29H24ClN7O4/c1-41-29(39)32-23-11-7-20(8-12-23)28(38)33-25(15-19-5-3-2-4-6-19)27-13-9-21(17-37(27)40)24-16-22(30)10-14-26(24)36-18-31-34-35-36/h2-14,16-18,25H,15H2,1H3,(H,32,39)(H,33,38)/t25-/m0/s1
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105n/an/an/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 US10472344 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM419909
PNG
(US10472344, Example 3)
Show SMILES COC(=O)Nc1cccc(c1)C(=O)NC(Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C29H24ClN7O4/c1-41-29(39)32-23-9-5-8-20(15-23)28(38)33-25(14-19-6-3-2-4-7-19)27-12-10-21(17-37(27)40)24-16-22(30)11-13-26(24)36-18-31-34-35-36/h2-13,15-18,25H,14H2,1H3,(H,32,39)(H,33,38)
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144n/an/an/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 US10472344 (2019)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM419912
PNG
(US10472344, Example 6)
Show SMILES OC(=O)c1ccc(s1)C(=O)N[C@@H](Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C26H19ClN6O4S/c27-18-7-9-21(32-15-28-30-31-32)19(13-18)17-6-8-22(33(37)14-17)20(12-16-4-2-1-3-5-16)29-25(34)23-10-11-24(38-23)26(35)36/h1-11,13-15,20H,12H2,(H,29,34)(H,35,36)/t20-/m0/s1
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219n/an/an/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 US10472344 (2019)

More data for this
Ligand-Target Pair
Kallikrein 1


(Homo sapiens (Human))
BDBM419913
PNG
(US10472344, Example 7)
Show SMILES COCC(=O)Nc1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C30H26ClN7O4/c1-42-18-29(39)33-24-11-7-21(8-12-24)30(40)34-26(15-20-5-3-2-4-6-20)28-13-9-22(17-38(28)41)25-16-23(31)10-14-27(25)37-19-32-35-36-37/h2-14,16-17,19,26H,15,18H2,1H3,(H,33,39)(H,34,40)/t26-/m0/s1
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516n/an/an/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 US10472344 (2019)

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