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Patent code US10081617

Compile Data Set for Download or QSAR
Found 134 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))
BDBM285852
PNG
(5-(2-{3-[5-chloro-2- (1H-tetrazol-1- yl)phenyl]-1-...)
Show SMILES OC(=O)c1ccc(s1)-c1cnc([nH]1)C1CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
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3.08n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285900
PNG
(7-(5-(5-carboxythiophen-3-yl)-4-chloro-1H-imidazol...)
Show SMILES COC(=O)c1cc(cs1)-c1[nH]c(nc1Cl)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1NC(=O)OC(C)(C)C
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n/an/a 0.170n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285973
PNG
((7S)-7-[5-(4-aminophenyl)-4- chloro-1H-imidazol-2-...)
Show SMILES Nc1ccc(cc1)-c1[nH]c(nc1Cl)[C@]1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
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n/an/a 0.207n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285883
PNG
((S)-methyl [4-(2-{3-[5- chloro-2-(1H-tetrazol-1- y...)
Show SMILES COC(=O)Nc1ccc(-c2cnc([nH]2)[C@]2(O)CCc3cc(c[n+]([O-])c23)-c2cc(Cl)ccc2-n2cnnn2)c(F)c1
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n/an/a 0.280n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285860
PNG
(US10081617, Example 9)
Show SMILES COC(=O)Nc1ccc(cc1)-c1nc([nH]c1Cl)[C@@]1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
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n/an/a 0.320n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285898
PNG
(7-(5-(5-carboxythiophen-2-yl)-4-chloro-1H-imidazol...)
Show SMILES CC(C)(C)OC(=O)Nc1ccc(Cl)cc1C1=CC2=C([N]([O-])=C1)C(O)(CC2)c1nc(Cl)c([nH]1)-c1ccc(s1)C(=O)OC(C)(C)C
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n/an/a 0.330n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285959
PNG
(US10081617, Example 106 | US10081617, Example 107 ...)
Show SMILES COC(=O)Nc1ccc(-c2cnc([nH]2)C2(O)CCc3cc(c[n+]([O-])c23)-c2c(F)c(Cl)ccc2-n2cnnn2)c(Cl)c1
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n/an/a 0.340n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285953
PNG
(4-(2-{3-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-7- ...)
Show SMILES OC(=O)c1scc(c1F)-c1[nH]c(nc1F)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
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n/an/a 0.340n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285853
PNG
(Methyl [4-(2-{3-[5-chloro-2-(1H-tetrazol-1-yl)phen...)
Show SMILES C[Si](C)(C)CCOCCl.OC(=O)C1CCc2cc(Br)cnc12.COC(=O)Nc1ccc(cc1)C(=O)CCl.CC1(C)OB(OC1(C)C)c1cc(Cl)ccc1N.COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)C1CCc2cc(Br)cnc12.COC(=O)Nc1ccc(cc1)C(=O)COC(=O)C1CCc2cc(Br)cnc12.COC(=O)Nc1ccc(cc1)-c1cnc(C2CCc3cc(Br)cnc23)n1COCC[Si](C)(C)C.COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)C1CCc2cc(cnc12)-c1cc(Cl)ccc1-n1cnnn1.COC(=O)Nc1ccc(cc1)-c1cnc(C2CCc3cc(cnc23)-c2cc(Cl)ccc2N)n1COCC[Si](C)(C)C.COC(=O)Nc1ccc(cc1)-c1cnc(C2CCc3cc(cnc23)-c2cc(Cl)ccc2-n2cnnn2)n1COCC[Si](C)(C)C.COC(=O)Nc1ccc(cc1)-c1cnc(C2CCc3cc(c[n+]([O-])c23)-c2cc(Cl)ccc2-n2cnnn2)n1COCC[Si](C)(C)C
Show InChI InChI=1S/C32H35ClN8O4Si.C32H35ClN8O3Si.C31H36ClN5O3Si.C26H21ClN8O2.C25H31BrN4O3Si.C19H17BrN4O2.C19H17BrN2O5.C12H17BClNO2.C10H10ClNO3.C9H8BrNO2.C6H15ClOSi/c1-44-32(42)36-25-9-5-21(6-10-25)29-17-34-31(39(29)20-45-13-14-46(2,3)4)26-11-7-22-15-23(18-41(43)30(22)26)27-16-24(33)8-12-28(27)40-19-35-37-38-40;1-43-32(42)37-25-9-5-21(6-10-25)29-18-35-31(40(29)20-44-13-14-45(2,3)4)26-11-7-22-15-23(17-34-30(22)26)27-16-24(33)8-12-28(27)41-19-36-38-39-41;1-39-31(38)36-24-9-5-20(6-10-24)28-18-35-30(37(28)19-40-13-14-41(2,3)4)25-11-7-21-15-22(17-34-29(21)25)26-16-23(32)8-12-27(26)33;1-37-26(36)31-19-6-2-15(3-7-19)22-13-29-25(32-22)20-8-4-16-10-17(12-28-24(16)20)21-11-18(27)5-9-23(21)35-14-30-33-34-35;1-32-25(31)29-20-8-5-17(6-9-20)22-15-28-24(30(22)16-33-11-12-34(2,3)4)21-10-7-18-13-19(26)14-27-23(18)21;1-26-19(25)23-14-5-2-11(3-6-14)16-10-22-18(24-16)15-7-4-12-8-13(20)9-21-17(12)15;1-26-19(25)22-14-5-2-11(3-6-14)16(23)10-27-18(24)15-7-4-12-8-13(20)9-21-17(12)15;1-11(2)12(3,4)17-13(16-11)9-7-8(14)5-6-10(9)15;1-15-10(14)12-8-4-2-7(3-5-8)9(13)6-11;10-6-3-5-1-2-7(9(12)13)8(5)11-4-6;1-9(2,3)5-4-8-6-7/h5-6,8-10,12,15-19,26H,7,11,13-14,20H2,1-4H3,(H,36,42);5-6,8-10,12,15-19,26H,7,11,13-14,20H2,1-4H3,(H,37,42);5-6,8-10,12,15-18,25H,7,11,13-14,19,33H2,1-4H3,(H,36,38);2-3,5-7,9-14,20H,4,8H2,1H3,(H,29,32)(H,31,36);5-6,8-9,13-15,21H,7,10-12,16H2,1-4H3,(H,29,31);2-3,5-6,8-10,15H,4,7H2,1H3,(H,22,24)(H,23,25);2-3,5-6,8-9,15H,4,7,10H2,1H3,(H,22,25);5-7H,15H2,1-4H3;2-5H,6H2,1H3,(H,12,14);3-4,7H,1-2H2,(H,12,13);4-6H2,1-3H3
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n/an/a 0.380n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285890
PNG
(2-methoxyethyl [4-(2-{3- [5-chloro-2-(1H-tetrazol-...)
Show SMILES COCCOC(=O)Nc1ccc(cc1)-c1cnc([nH]1)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
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n/an/a 0.380n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285902
PNG
(7-(4-(5-carboxy-4-fluorothiophene-3-yl)-1H-imidazo...)
Show SMILES COC(=O)c1scc(C(=O)COC(=O)C2(O)CCC3=C2[N]([O-])=CC(=C3)c2cc(Cl)ccc2NC(=O)OC(C)(C)C)c1F
Show InChI InChI=1S/C28H26ClFN2O9S/c1-27(2,3)41-26(36)31-19-6-5-16(29)10-17(19)15-9-14-7-8-28(37,23(14)32(38)11-15)25(35)40-12-20(33)18-13-42-22(21(18)30)24(34)39-4/h5-6,9-11,13,37H,7-8,12H2,1-4H3,(H-,31,36,38)/q-1
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n/an/a 0.440n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285894
PNG
(7-[5-(6-amino-2- chloropyridin-3-yl)-1H- imidazol-...)
Show SMILES Nc1ccc(-c2cnc([nH]2)C2(O)CCc3cc(c[n+]([O-])c23)-c2cc(Cl)ccc2-n2cnnn2)c(Cl)n1
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n/an/a 0.490n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285873
PNG
((S)-3-(5-chloro-2-(1H-tetrazol-1-yl)phenyl)-7-hydr...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)[C@@]1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
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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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285867
PNG
(US10081617, Example 16)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)[C@@]1(O)C[C@H](O)c2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
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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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285870
PNG
(US10081617, Example 18)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)[C@@]1(O)C[C@@H](O)c2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
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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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285881
PNG
(US10081617, Example 29 | US10081617, Example 30 | ...)
Show SMILES COC(=O)Nc1ccc(-c2cnc([nH]2)C2(O)CCc3cc(c[n+]([O-])c23)-c2cc(Cl)ccc2-n2cnnn2)c(Cl)c1
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n/an/a 0.560n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285884
PNG
(US10081617, Example 32 | US10081617, Example 33 | ...)
Show SMILES COC(=O)Nc1ccc(-c2cnc([nH]2)C2(O)CCc3cc(c[n+]([O-])c23)-c2cc(Cl)ccc2-n2cnnn2)c(C)c1
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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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285974
PNG
(US10081617, Example 121 | methyl [4-(2-{(7S)-3-[5-...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)[C@]1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cc(Cl)nn1
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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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285969
PNG
(US10081617, Example 116 | US10081617, Example 117 ...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1nc([nH]c1Cl)C1(O)CCc2c1[n+]([O-])cc(c2OC)-c1cc(Cl)ccc1C#N
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n/an/a 0.610n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285981
PNG
(US10081617, Example 128 | US10081617, Example 129 ...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1[nH]c(nc1Cl)C1CCCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
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n/an/a 0.640n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285892
PNG
(7-(5-(6-amino-2-fluoropyridin-3-yl)-1H-imidazol-2-...)
Show SMILES CC(=O)Nc1ccc(C(=O)COC(=O)C2(O)CCC3=C2[N]([O-])=CC(=C3)c2cc(Cl)ccc2NC(=O)OC(C)(C)C)c(F)n1
Show InChI InChI=1S/C29H28ClFN4O8/c1-15(36)32-23-8-6-19(25(31)34-23)22(37)14-42-26(38)29(40)10-9-16-11-17(13-35(41)24(16)29)20-12-18(30)5-7-21(20)33-27(39)43-28(2,3)4/h5-8,11-13,40H,9-10,14H2,1-4H3,(H2-,32,33,34,36,37,39,41)/q-1
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n/an/a 0.660n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285859
PNG
(US10081617, Example 7)
Show SMILES COC(=O)Nc1ccc(cc1)-c1[nH]c(nc1Cl)C1CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
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n/an/a 0.690n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285854
PNG
(US10081617, Example 2 | methyl [4-(2-{3-[5-chloro-...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1[nH]c(nc1C)C1CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
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n/an/a 0.780n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285938
PNG
(US10081617, Example 85 | US10081617, Example 86 | ...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1c[nH]c(n1)C1(O)CCc2c1[n+]([O-])cc(c2OC)-c1cc(Cl)ccc1C#N
PDB
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n/an/a 0.800n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285968
PNG
(US10081617, Example 115 | methyl [4-(2-{4-chloro-3...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)C1(O)CCc2c1[n+]([O-])cc(c2Cl)-c1cc(Cl)ccc1-n1cnnn1
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n/an/a 0.960n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285869
PNG
(US10081617, Example 17)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)[C@]1(O)C[C@H](O)c2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
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n/an/a 0.960n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285872
PNG
(US10081617, Example 20)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)C1CC(F)c2cc(cnc12)-c1cc(Cl)ccc1-n1cnnn1
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n/an/a 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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285965
PNG
(US10081617, Example 112 | methyl [4-(2-{3-[5-chlor...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cc(Cl)nn1
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n/an/a 1.02n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285896
PNG
(7-(5-(5-carboxythiophen-2-yl)-1H-imidazol-2-yl)-3-...)
Show SMILES CC(C)(C)OC(=O)Nc1ccc(Cl)cc1-c1cc2CCC(O)(C(=O)OCC(=O)c3ccc(s3)C(=O)OC(C)(C)C)c2[n+]([O-])c1
Show InChI InChI=1S/C31H33ClN2O9S/c1-29(2,3)42-26(36)24-10-9-23(44-24)22(35)16-41-27(37)31(39)12-11-17-13-18(15-34(40)25(17)31)20-14-19(32)7-8-21(20)33-28(38)43-30(4,5)6/h7-10,13-15,39H,11-12,16H2,1-6H3,(H,33,38)
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n/an/a 1.22n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285954
PNG
(4-(4-chloro-2-{3-[5-chloro-2- (1H-tetrazol-1-yl)ph...)
Show SMILES OC(=O)c1scc(c1F)-c1[nH]c(nc1Cl)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
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n/an/a 1.33n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285978
PNG
(4-(2-{3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]-7-hy...)
Show SMILES CS(=O)(=O)NC(=O)c1scc(c1F)-c1cnc([nH]1)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
PDB
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n/an/a 1.41n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285883
PNG
((S)-methyl [4-(2-{3-[5- chloro-2-(1H-tetrazol-1- y...)
Show SMILES COC(=O)Nc1ccc(-c2cnc([nH]2)[C@]2(O)CCc3cc(c[n+]([O-])c23)-c2cc(Cl)ccc2-n2cnnn2)c(F)c1
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n/an/a 1.47n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285866
PNG
(Methyl [4-(2-{3-[5-chloro-2-(1H-tetrazol-1-yl)phen...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)C1CC(O)c2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
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n/an/a 1.61n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285979
PNG
(Methyl [4-(2-{3-[5-chloro-2-(1H-tetrazol-1-yl)phen...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)C1CCCc2cc(cnc12)-c1cc(Cl)ccc1-n1cnnn1
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n/an/a 1.66n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285914
PNG
(Methyl [4-(5-{3-[5-chloro-2-(1H-tetrazol-1-yl)phen...)
Show SMILES F[C](F)(F)#COO[I](OOC#[C](F)(F)F)c1ccccc1
Show InChI InChI=1S/C10H5F6IO4/c11-9(12,13)6-18-20-17(8-4-2-1-3-5-8)21-19-7-10(14,15)16/h1-5H
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n/an/a 1.80n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285862
PNG
(4-(2-{3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]-1-ox...)
Show SMILES C[Si](C)(C)CCOCCl.OC(=O)C1CCc2cc(Br)cnc12.COC(=O)c1scc(C(=O)CBr)c1F.CC1(C)OB(OC1(C)C)c1cc(Cl)ccc1N.COC(=O)c1scc(c1F)-c1cnc([nH]1)C1CCc2cc(Br)cnc12.COC(=O)c1scc(C(=O)COC(=O)C2CCc3cc(Br)cnc23)c1F.COC(=O)c1scc(c1F)-c1cnc(C2CCc3cc(Br)cnc23)n1COCC[Si](C)(C)C.OC(=O)c1scc(c1F)-c1cnc([nH]1)C1CCc2cc(cnc12)-c1cc(Cl)ccc1-n1cnnn1.OC(=O)c1scc(c1F)-c1cnc([nH]1)C1CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1.C[Si](C)(C)CCOCn1c(ncc1-c1csc(C(O)=O)c1F)C1CCc2cc(cnc12)-c1cc(Cl)ccc1N.COC(=O)c1scc(c1F)-c1cnc(C2CCc3cc(cnc23)-c2cc(Cl)ccc2N)n1COCC[Si](C)(C)C.C[Si](C)(C)CCOCn1c(ncc1-c1csc(C(O)=O)c1F)C1CCc2cc(cnc12)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C29H29ClFN7O3SSi.C29H32ClFN4O3SSi.C28H30ClFN4O3SSi.C23H27BrFN3O3SSi.C23H15ClFN7O3S.C23H15ClFN7O2S.C17H13BrFN3O2S.C17H13BrFNO5S.C12H17BClNO2.C9H8BrNO2.C8H6BrFO3S.C6H15ClOSi/c1-43(2,3)9-8-41-16-37-24(22-14-42-27(25(22)31)29(39)40)13-33-28(37)20-6-4-17-10-18(12-32-26(17)20)21-11-19(30)5-7-23(21)38-15-34-35-36-38;1-37-29(36)27-25(31)22(15-39-27)24-14-34-28(35(24)16-38-9-10-40(2,3)4)20-7-5-17-11-18(13-33-26(17)20)21-12-19(30)6-8-23(21)32;1-39(2,3)9-8-37-15-34-23(21-14-38-26(24(21)30)28(35)36)13-33-27(34)19-6-4-16-10-17(12-32-25(16)19)20-11-18(29)5-7-22(20)31;1-30-23(29)21-19(25)17(12-32-21)18-11-27-22(28(18)13-31-7-8-33(2,3)4)16-6-5-14-9-15(24)10-26-20(14)16;24-13-2-4-18(31-10-27-29-30-31)15(6-13)12-5-11-1-3-14(20(11)32(35)8-12)22-26-7-17(28-22)16-9-36-21(19(16)25)23(33)34;24-13-2-4-18(32-10-28-30-31-32)15(6-13)12-5-11-1-3-14(20(11)26-7-12)22-27-8-17(29-22)16-9-35-21(19(16)25)23(33)34;1-24-17(23)15-13(19)11(7-25-15)12-6-21-16(22-12)10-3-2-8-4-9(18)5-20-14(8)10;1-24-17(23)15-13(19)11(7-26-15)12(21)6-25-16(22)10-3-2-8-4-9(18)5-20-14(8)10;1-11(2)12(3,4)17-13(16-11)9-7-8(14)5-6-10(9)15;10-6-3-5-1-2-7(9(12)13)8(5)11-4-6;1-13-8(12)7-6(10)4(3-14-7)5(11)2-9;1-9(2,3)5-4-8-6-7/h5,7,10-15,20H,4,6,8-9,16H2,1-3H3,(H,39,40);6,8,11-15,20H,5,7,9-10,16,32H2,1-4H3;5,7,10-14,19H,4,6,8-9,15,31H2,1-3H3,(H,35,36);9-12,16H,5-8,13H2,1-4H3;2,4-10,14H,1,3H2,(H,26,28)(H,33,34);2,4-10,14H,1,3H2,(H,27,29)(H,33,34);4-7,10H,2-3H2,1H3,(H,21,22);4-5,7,10H,2-3,6H2,1H3;5-7H,15H2,1-4H3;3-4,7H,1-2H2,(H,12,13);3H,2H2,1H3;4-6H2,1-3H3
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n/an/a 1.80n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285864
PNG
(US10081617, Example 14)
Show SMILES Nc1ccc(cn1)-c1cnc([nH]1)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
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n/an/a 1.81n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285940
PNG
(2-{7-[4-(6-amino-2- chloropyridin-3-yl)-1H- imidaz...)
Show SMILES COc1c2CCC(O)(c3nc(c[nH]3)-c3ccc(N)nc3Cl)c2[n+]([O-])cc1-c1cc(Cl)ccc1C#N
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n/an/a 1.97n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285950
PNG
(US10081617, Example 97 | methyl [3-chloro-4-(2-{3-...)
Show SMILES COC(=O)Nc1ccc(-c2c[nH]c(n2)C2(O)CCc3cc(c[n+]([O-])c23)-c2cc(Cl)ccc2-n2cc(nn2)C#N)c(Cl)c1
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n/an/a 2.04n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285904
PNG
(4-(2-{3-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-7- ...)
Show SMILES Cc1nc([nH]c1-c1csc(c1)C(O)=O)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
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n/an/a 2.58n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285964
PNG
(US10081617, Example 111 | methyl {4-[2-(3-{5-chlor...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cc(nn1)C(F)F
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n/an/a 3.30n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285913
PNG
(Methyl [4-(2-{3-[5-chloro-2-(1H-tetrazol-1-yl)phen...)
Show SMILES Oc1ccc(-c2cnc([nH]2)C2(O)CCc3cc(c[n+]([O-])c23)-c2cc(Cl)ccc2-n2cnnn2)c(F)n1
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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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285986
PNG
(US10081617, Example 133 | US10081617, Example 134 ...)
Show SMILES COC(=O)Nc1ccc(-c2cnc([nH]2)C2CCCc3cc(c[n+]([O-])c23)-c2cc(Cl)ccc2-n2cnnn2)c(F)c1
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n/an/a 4.40n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285963
PNG
(US10081617, Example 110 | methyl (4-{4-chloro-2-[(...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1[nH]c(nc1Cl)[C@]1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1C#N
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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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285877
PNG
(3-[5-chloro-2-(1H-tetrazol- 1-yl)phenyl]-7-[5-(3- ...)
Show SMILES OC1(CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1)c1ncc([nH]1)-c1cccc(F)c1
PDB
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n/an/a 5.42n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285852
PNG
(5-(2-{3-[5-chloro-2- (1H-tetrazol-1- yl)phenyl]-1-...)
Show SMILES OC(=O)c1ccc(s1)-c1cnc([nH]1)C1CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
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n/an/a 5.94n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285966
PNG
(US10081617, Example 113 | US10081617, Example 114 ...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1c[nH]c(n1)C1(O)CCc2c1[n+]([O-])cc(c2Cl)-c1cc(Cl)ccc1C#N
PDB
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n/an/a 6.05n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285863
PNG
(US10081617, Example 13)
Show SMILES Nc1ccc(cn1)-c1cnc([nH]1)C1CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
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n/an/a 6.26n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285906
PNG
(4-(2-{3-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-7- ...)
Show SMILES Cc1nc([nH]c1-c1csc(C(O)=O)c1F)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
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n/an/a 6.78n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285942
PNG
(US10081617, Example 89 | methyl (4-{2-[3-(6-acetyl...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)C1(O)CCc2cc(c[n+]([O-])c12)-c1c(F)c(Cl)ccc1C(C)=O
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n/an/a 7.20n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285879
PNG
(US10081617, Example 27 | US10081617, Example 28 | ...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)C1(CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1)OC
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n/an/a 7.65n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285984
PNG
(US10081617, Example 131 | US10081617, Example 132 ...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1c[nH]c(n1)C1(O)CCCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
PDB
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n/an/a 8.90n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285908
PNG
(3-(5-chloro-2-(1H-tetrazol-1-yl)phenyl)-7-(5-(4-fl...)
Show SMILES COC(=O)c1scc(c1F)-c1cnc([nH]1)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1NC(=O)OC(C)(C)C
PDB
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n/an/a 9.12n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285975
PNG
(US10081617, Example 122 | US10081617, Example 123 ...)
Show SMILES COCCC1(CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1)c1nc(c[nH]1)-c1ccc(NC(=O)OC)cc1
PDB
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n/an/a 9.5n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285898
PNG
(7-(5-(5-carboxythiophen-2-yl)-4-chloro-1H-imidazol...)
Show SMILES CC(C)(C)OC(=O)Nc1ccc(Cl)cc1C1=CC2=C([N]([O-])=C1)C(O)(CC2)c1nc(Cl)c([nH]1)-c1ccc(s1)C(=O)OC(C)(C)C
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n/an/a 9.66n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285878
PNG
(3-[5-chloro-2-(1H-tetrazol- 1-yl)phenyl]-7-[5-(4- ...)
Show SMILES OC1(CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1)c1ncc([nH]1)-c1ccc(F)cc1
PDB
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n/an/a 11.4n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285936
PNG
(2-{7-[5-(6-amino-2- chloropyridin-3-yl)-1H- imidaz...)
Show SMILES Nc1ccc(-c2cnc([nH]2)C2(O)CCc3cc(c[n+]([O-])c23)-c2c(F)c(Cl)ccc2C#N)c(Cl)n1
PDB
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n/an/a 11.6n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285922
PNG
(7-(6-carboxy-1H- benzo[d]imidazol-2-yl)-3-(5- chlo...)
Show SMILES OC(=O)c1ccc2nc([nH]c2c1)C1(O)CCc2cc(c[n+](O)c12)-c1cc(Cl)ccc1-n1cnnn1
PDB
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n/an/a 13.1n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285934
PNG
((S)-methyl (4-{2-[3-(5-chloro- 2-cyanophenyl)-7-hy...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)[C@]1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1C#N
PDB
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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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285956
PNG
(5-(2-{3-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-7- ...)
Show SMILES Cc1nc([nH]c1-c1ccc(s1)C(O)=O)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
PDB
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n/an/a 16n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285915
PNG
(US10081617, Example 62)
Show SMILES COC(=O)Nc1ccc(cc1)-c1nnc(o1)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C25H19ClN8O5/c1-38-24(35)28-18-5-2-14(3-6-18)22-29-30-23(39-22)25(36)9-8-15-10-16(12-34(37)21(15)25)19-11-17(26)4-7-20(19)33-13-27-31-32-33/h2-7,10-13,36H,8-9H2,1H3,(H,28,35)
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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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285972
PNG
(US10081617, Example 119 | methyl [4-(2-{3-[5-chlor...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1c[nH]c(n1)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-c1csnn1
PDB
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n/an/a 19.4n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285902
PNG
(7-(4-(5-carboxy-4-fluorothiophene-3-yl)-1H-imidazo...)
Show SMILES COC(=O)c1scc(C(=O)COC(=O)C2(O)CCC3=C2[N]([O-])=CC(=C3)c2cc(Cl)ccc2NC(=O)OC(C)(C)C)c1F
Show InChI InChI=1S/C28H26ClFN2O9S/c1-27(2,3)41-26(36)31-19-6-5-16(29)10-17(19)15-9-14-7-8-28(37,23(14)32(38)11-15)25(35)40-12-20(33)18-13-42-22(21(18)30)24(34)39-4/h5-6,9-11,13,37H,7-8,12H2,1-4H3,(H-,31,36,38)/q-1
PDB
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n/an/a 21.4n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285917
PNG
(3-(5-chloro-2-(1H-tetrazol-1-yl)phenyl)-7-(1-(2-ch...)
Show SMILES COC(=O)Nc1ccc(c(Cl)c1)-n1cc(cn1)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1N
Show InChI InChI=1S/C25H21Cl2N5O4/c1-36-24(33)30-18-3-5-22(20(27)10-18)31-13-16(11-29-31)25(34)7-6-14-8-15(12-32(35)23(14)25)19-9-17(26)2-4-21(19)28/h2-5,8-13,34H,6-7,28H2,1H3,(H,30,33)
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n/an/a 21.5n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285861
PNG
(US10081617, Example 10)
Show SMILES COC(=O)Nc1ccc(cc1)-c1nc([nH]c1Cl)[C@]1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
PDB
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n/an/a 25.2n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285894
PNG
(7-[5-(6-amino-2- chloropyridin-3-yl)-1H- imidazol-...)
Show SMILES Nc1ccc(-c2cnc([nH]2)C2(O)CCc3cc(c[n+]([O-])c23)-c2cc(Cl)ccc2-n2cnnn2)c(Cl)n1
PDB
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n/an/a 27n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285900
PNG
(7-(5-(5-carboxythiophen-3-yl)-4-chloro-1H-imidazol...)
Show SMILES COC(=O)c1cc(cs1)-c1[nH]c(nc1Cl)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1NC(=O)OC(C)(C)C
PDB
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n/an/a 29n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285855
PNG
(3-[5-chloro-2-(1H-tetrazol- 1-yl)phenyl]-7-[4-(3- ...)
Show SMILES [O-][n+]1cc(cc2CCC(c3ncc([nH]3)-c3cccc(F)c3)c12)-c1cc(Cl)ccc1-n1cnnn1
PDB
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n/an/a 30n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285929
PNG
(US10081617, Example 104 | US10081617, Example 105 ...)
Show SMILES COC(=O)Nc1ccc(-c2cnc([nH]2)C2(O)CCc3cc(c[n+]([O-])c23)-c2c(F)c(Cl)ccc2C(F)F)c(Cl)c1
PDB
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n/an/a 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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285888
PNG
(7-(2-{3-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-7- ...)
Show SMILES OC1(CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1)c1ncc([nH]1)-c1ccc2CCC(=O)Nc2c1
PDB
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n/an/a 33n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285886
PNG
(US10081617, Example 34 | US10081617, Example 35 | ...)
Show SMILES COC(=O)c1scc(c1F)-c1c[nH]c(n1)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
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n/an/a 36n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285951
PNG
(US10081617, Example 98 | US10081617, Example 99 | ...)
Show SMILES COC(=O)c1cc(cs1)-c1cnc([nH]1)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
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n/an/a 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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285919
PNG
(3-(3-chloro-2-fluoro-6-(1H-tetrazol-1-yl)phenyl)-7...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc(o1)C1(O)CCC2=CC(=C[N](O)=C12)c1c(F)c(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C26H20ClFN7O5/c1-39-25(36)31-17-4-2-14(3-5-17)20-11-29-24(40-20)26(37)9-8-15-10-16(12-35(38)23(15)26)21-19(34-13-30-32-33-34)7-6-18(27)22(21)28/h2-7,10-13,37-38H,8-9H2,1H3,(H,31,36)
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n/an/a 40n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285925
PNG
(7-(5-(6-amino-2-chloropyridin-3-yl)-1H-imidazol-2-...)
Show SMILES Nc1ccc(-c2cnc([nH]2)C2(O)CCc3cc(c[n+]([O-])c23)-c2c(F)c(Cl)ccc2C(F)F)c(Cl)n1
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n/an/a 41.9n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285920
PNG
(3-(5-chloro-2-(1H-tetrazol-1-yl)phenyl)-7-(6-fluor...)
Show SMILES O[n+]1cc(cc2CCC(O)(c3nc4ccc(F)cc4[nH]3)c12)-c1cc(Cl)ccc1-n1cnnn1
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n/an/a 43n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285944
PNG
(4-(2-{3-[5-chloro-2-(1,3- oxazol-5-yl)phenyl]-7-hy...)
Show SMILES OC(=O)c1scc(c1F)-c1cnc([nH]1)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-c1cnco1
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n/an/a 43.4n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285890
PNG
(2-methoxyethyl [4-(2-{3- [5-chloro-2-(1H-tetrazol-...)
Show SMILES COCCOC(=O)Nc1ccc(cc1)-c1cnc([nH]1)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
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n/an/a 44.4n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285959
PNG
(US10081617, Example 106 | US10081617, Example 107 ...)
Show SMILES COC(=O)Nc1ccc(-c2cnc([nH]2)C2(O)CCc3cc(c[n+]([O-])c23)-c2c(F)c(Cl)ccc2-n2cnnn2)c(Cl)c1
PDB
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n/an/a 45.7n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285884
PNG
(US10081617, Example 32 | US10081617, Example 33 | ...)
Show SMILES COC(=O)Nc1ccc(-c2cnc([nH]2)C2(O)CCc3cc(c[n+]([O-])c23)-c2cc(Cl)ccc2-n2cnnn2)c(C)c1
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n/an/a 52n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285875
PNG
(US10081617, Example 23)
Show SMILES O[C@]1(CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1)c1ncc([nH]1)-c1ccc(cc1)C(F)(F)F
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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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285896
PNG
(7-(5-(5-carboxythiophen-2-yl)-1H-imidazol-2-yl)-3-...)
Show SMILES CC(C)(C)OC(=O)Nc1ccc(Cl)cc1-c1cc2CCC(O)(C(=O)OCC(=O)c3ccc(s3)C(=O)OC(C)(C)C)c2[n+]([O-])c1
Show InChI InChI=1S/C31H33ClN2O9S/c1-29(2,3)42-26(36)24-10-9-23(44-24)22(35)16-41-27(37)31(39)12-11-17-13-18(15-34(40)25(17)31)20-14-19(32)7-8-21(20)33-28(38)43-30(4,5)6/h7-10,13-15,39H,11-12,16H2,1-6H3,(H,33,38)
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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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285871
PNG
(US10081617, Example 19)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)[C@]1(O)C[C@@H](O)c2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
PDB
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n/an/a 62n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285954
PNG
(4-(4-chloro-2-{3-[5-chloro-2- (1H-tetrazol-1-yl)ph...)
Show SMILES OC(=O)c1scc(c1F)-c1[nH]c(nc1Cl)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
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n/an/a 66n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285892
PNG
(7-(5-(6-amino-2-fluoropyridin-3-yl)-1H-imidazol-2-...)
Show SMILES CC(=O)Nc1ccc(C(=O)COC(=O)C2(O)CCC3=C2[N]([O-])=CC(=C3)c2cc(Cl)ccc2NC(=O)OC(C)(C)C)c(F)n1
Show InChI InChI=1S/C29H28ClFN4O8/c1-15(36)32-23-8-6-19(25(31)34-23)22(37)14-42-26(38)29(40)10-9-16-11-17(13-35(41)24(16)29)20-12-18(30)5-7-21(20)33-27(39)43-28(2,3)4/h5-8,11-13,40H,9-10,14H2,1-4H3,(H2-,32,33,34,36,37,39,41)/q-1
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n/an/a 70.3n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285930
PNG
(7-[5-(6-amino-2-chloropyridin- 3-yl)-1H-imidazol-2...)
Show SMILES Nc1ccc(-c2cnc([nH]2)C2(O)CCc3cc(c[n+]([O-])c23)-c2cc(Cl)ccc2C(F)F)c(Cl)n1
PDB
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n/an/a 72.5n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285910
PNG
(3-(5-chloro-2-(1H-tetrazol-1-yl)phenyl)-7-hydroxy-...)
Show SMILES CC(OC(=O)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1NC(=O)OC(C)(C)C)C(=O)c1ccc2CCC(=O)Nc2c1
Show InChI InChI=1S/C32H32ClN3O8/c1-17(27(38)19-6-5-18-7-10-26(37)34-25(18)14-19)43-29(39)32(41)12-11-20-13-21(16-36(42)28(20)32)23-15-22(33)8-9-24(23)35-30(40)44-31(2,3)4/h5-6,8-9,13-17,41H,7,10-12H2,1-4H3,(H,34,37)(H,35,40)
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n/an/a 76.9n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285904
PNG
(4-(2-{3-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-7- ...)
Show SMILES Cc1nc([nH]c1-c1csc(c1)C(O)=O)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
PDB
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n/an/a 78n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285929
PNG
(US10081617, Example 104 | US10081617, Example 105 ...)
Show SMILES COC(=O)Nc1ccc(-c2cnc([nH]2)C2(O)CCc3cc(c[n+]([O-])c23)-c2c(F)c(Cl)ccc2C(F)F)c(Cl)c1
PDB
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n/an/a 86.7n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285948
PNG
((S)-7-[5-(6-amino-2- chloropyridin-3-yl)-1H- imida...)
Show SMILES Nc1ccc(-c2cnc([nH]2)[C@]2(O)CCc3cc(c[n+]([O-])c23)-c2cc(Cl)ccc2-c2cnco2)c(Cl)n1
PDB
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n/an/a 90.1n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285924
PNG
(3-(5-chloro-2-(1H-tetrazol-1- yl)phenyl)-7-hydroxy...)
Show SMILES O[n+]1cc(cc2CCC(O)(c3nc4ccc(cc4[nH]3)C(F)(F)F)c12)-c1cc(Cl)ccc1-n1cnnn1
PDB
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n/an/a 90.9n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285881
PNG
(US10081617, Example 29 | US10081617, Example 30 | ...)
Show SMILES COC(=O)Nc1ccc(-c2cnc([nH]2)C2(O)CCc3cc(c[n+]([O-])c23)-c2cc(Cl)ccc2-n2cnnn2)c(Cl)c1
PDB
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n/an/a 94n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285874
PNG
((S)-3-(5-chloro-2-(1H-tetrazol-1-yl)phenyl)-7-hydr...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)[C@]1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
PDB
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n/an/a 94n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285856
PNG
(US10081617, Example 4 | methyl 4-(2-{3-[5-chloro- ...)
Show SMILES COC(=O)c1scc(c1F)-c1c[nH]c(n1)C1CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
PDB
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n/an/a 99.3n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285940
PNG
(2-{7-[4-(6-amino-2- chloropyridin-3-yl)-1H- imidaz...)
Show SMILES COc1c2CCC(O)(c3nc(c[nH]3)-c3ccc(N)nc3Cl)c2[n+]([O-])cc1-c1cc(Cl)ccc1C#N
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n/an/a 103n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285932
PNG
(US10081617, Example 79 | US10081617, Example 80 | ...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)C1(O)CCc2cc(c[n+]([O-])c12)-c1c(F)ccc(Cl)c1F
PDB
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n/an/a 111n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285979
PNG
(Methyl [4-(2-{3-[5-chloro-2-(1H-tetrazol-1-yl)phen...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)C1CCCc2cc(cnc12)-c1cc(Cl)ccc1-n1cnnn1
PDB
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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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285906
PNG
(4-(2-{3-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-7- ...)
Show SMILES Cc1nc([nH]c1-c1csc(C(O)=O)c1F)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
PDB
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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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285938
PNG
(US10081617, Example 85 | US10081617, Example 86 | ...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1c[nH]c(n1)C1(O)CCc2c1[n+]([O-])cc(c2OC)-c1cc(Cl)ccc1C#N
PDB
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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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285944
PNG
(4-(2-{3-[5-chloro-2-(1,3- oxazol-5-yl)phenyl]-7-hy...)
Show SMILES OC(=O)c1scc(c1F)-c1cnc([nH]1)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-c1cnco1
PDB
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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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285969
PNG
(US10081617, Example 116 | US10081617, Example 117 ...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1nc([nH]c1Cl)C1(O)CCc2c1[n+]([O-])cc(c2OC)-c1cc(Cl)ccc1C#N
PDB
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n/an/a 170n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285981
PNG
(US10081617, Example 128 | US10081617, Example 129 ...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1[nH]c(nc1Cl)C1CCCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
PDB
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n/an/a 198n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285946
PNG
(4-(4-chloro-2-{3-[5-chloro-2- (1,3-oxazol-5-yl)phe...)
Show SMILES OC(=O)c1scc(c1F)-c1[nH]c(nc1Cl)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-c1cnco1
PDB
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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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285928
PNG
(US10081617, Example 75)
Show SMILES OC(=O)c1scc(c1F)-c1cnc([nH]1)[C@]1(O)CCc2cc(c[n+](O)c12)-c1c(F)ccc(Cl)c1F
PDB
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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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285858
PNG
(US10081617, Example 6 | methyl [4-(2-{3-[5-chloro-...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1c[nH]c(n1)C1(C)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
PDB
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n/an/a 215n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285986
PNG
(US10081617, Example 133 | US10081617, Example 134 ...)
Show SMILES COC(=O)Nc1ccc(-c2cnc([nH]2)C2CCCc3cc(c[n+]([O-])c23)-c2cc(Cl)ccc2-n2cnnn2)c(F)c1
PDB
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n/an/a 233n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285961
PNG
(US10081617, Example 108 | US10081617, Example 109 ...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1OC(F)(F)F
PDB
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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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285977
PNG
(1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 4-(2-{-3-[5-...)
Show SMILES CC(OC(=O)OC1CCCCC1)OC(=O)c1scc(c1F)-c1cnc([nH]1)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
PDB
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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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285931
PNG
(US10081617, Example 78 | methyl (4-{2-[3-(3-chloro...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)C1CCc2cc(c[n+]([O-])c12)-c1c(F)ccc(Cl)c1F
PDB
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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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285961
PNG
(US10081617, Example 108 | US10081617, Example 109 ...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1OC(F)(F)F
PDB
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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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285983
PNG
(US10081617, Example 130 | methyl 4-(2-{3-[5-chloro...)
Show SMILES COC(=O)c1scc(c1F)-c1cnc([nH]1)C1CCCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
PDB
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n/an/a 323n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285916
PNG
(7-[5-(4- chlorophenyl)-1,3,4- oxadiazol-2-yl]-3-[5...)
Show SMILES OC1(CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1)c1nnc(o1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C23H15Cl2N7O3/c24-16-3-1-13(2-4-16)21-27-28-22(35-21)23(33)8-7-14-9-15(11-32(34)20(14)23)18-10-17(25)5-6-19(18)31-12-26-29-30-31/h1-6,9-12,33H,7-8H2
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n/an/a 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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285946
PNG
(4-(4-chloro-2-{3-[5-chloro-2- (1,3-oxazol-5-yl)phe...)
Show SMILES OC(=O)c1scc(c1F)-c1[nH]c(nc1Cl)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-c1cnco1
PDB
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n/an/a 410n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285888
PNG
(7-(2-{3-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-7- ...)
Show SMILES OC1(CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1)c1ncc([nH]1)-c1ccc2CCC(=O)Nc2c1
PDB
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n/an/a 535n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285879
PNG
(US10081617, Example 27 | US10081617, Example 28 | ...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)C1(CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1)OC
PDB
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n/an/a 598n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285917
PNG
(3-(5-chloro-2-(1H-tetrazol-1-yl)phenyl)-7-(1-(2-ch...)
Show SMILES COC(=O)Nc1ccc(c(Cl)c1)-n1cc(cn1)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1N
Show InChI InChI=1S/C25H21Cl2N5O4/c1-36-24(33)30-18-3-5-22(20(27)10-18)31-13-16(11-29-31)25(34)7-6-14-8-15(12-32(35)23(14)25)19-9-17(26)2-4-21(19)28/h2-5,8-13,34H,6-7,28H2,1H3,(H,30,33)
PDB
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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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285920
PNG
(3-(5-chloro-2-(1H-tetrazol-1-yl)phenyl)-7-(6-fluor...)
Show SMILES O[n+]1cc(cc2CCC(O)(c3nc4ccc(F)cc4[nH]3)c12)-c1cc(Cl)ccc1-n1cnnn1
PDB
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n/an/a 664n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285966
PNG
(US10081617, Example 113 | US10081617, Example 114 ...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1c[nH]c(n1)C1(O)CCc2c1[n+]([O-])cc(c2Cl)-c1cc(Cl)ccc1C#N
PDB
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n/an/a 813n/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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285951
PNG
(US10081617, Example 98 | US10081617, Example 99 | ...)
Show SMILES COC(=O)c1cc(cs1)-c1cnc([nH]1)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
PDB
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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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285927
PNG
(US10081617, Example 74)
Show SMILES OC(=O)c1scc(c1F)-c1cnc([nH]1)[C@@]1(O)CCc2cc(c[n+](O)c12)-c1c(F)ccc(Cl)c1F
PDB
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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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285935
PNG
((R)-methyl (4-{2-[3-(5-chloro- 2-cyanophenyl)-7-hy...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)[C@@]1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1C#N
PDB
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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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285932
PNG
(US10081617, Example 79 | US10081617, Example 80 | ...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)C1(O)CCc2cc(c[n+]([O-])c12)-c1c(F)ccc(Cl)c1F
PDB
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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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285910
PNG
(3-(5-chloro-2-(1H-tetrazol-1-yl)phenyl)-7-hydroxy-...)
Show SMILES CC(OC(=O)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1NC(=O)OC(C)(C)C)C(=O)c1ccc2CCC(=O)Nc2c1
Show InChI InChI=1S/C32H32ClN3O8/c1-17(27(38)19-6-5-18-7-10-26(37)34-25(18)14-19)43-29(39)32(41)12-11-20-13-21(16-36(42)28(20)32)23-15-22(33)8-9-24(23)35-30(40)44-31(2,3)4/h5-6,8-9,13-17,41H,7,10-12H2,1-4H3,(H,34,37)(H,35,40)
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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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285908
PNG
(3-(5-chloro-2-(1H-tetrazol-1-yl)phenyl)-7-(5-(4-fl...)
Show SMILES COC(=O)c1scc(c1F)-c1cnc([nH]1)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1NC(=O)OC(C)(C)C
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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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285876
PNG
(US10081617, Example 24)
Show SMILES O[C@@]1(CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1)c1ncc([nH]1)-c1ccc(cc1)C(F)(F)F
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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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285975
PNG
(US10081617, Example 122 | US10081617, Example 123 ...)
Show SMILES COCCC1(CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1)c1nc(c[nH]1)-c1ccc(NC(=O)OC)cc1
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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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285929
PNG
(US10081617, Example 104 | US10081617, Example 105 ...)
Show SMILES COC(=O)Nc1ccc(-c2cnc([nH]2)C2(O)CCc3cc(c[n+]([O-])c23)-c2c(F)c(Cl)ccc2C(F)F)c(Cl)c1
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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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285886
PNG
(US10081617, Example 34 | US10081617, Example 35 | ...)
Show SMILES COC(=O)c1scc(c1F)-c1c[nH]c(n1)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
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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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285936
PNG
(2-{7-[5-(6-amino-2- chloropyridin-3-yl)-1H- imidaz...)
Show SMILES Nc1ccc(-c2cnc([nH]2)C2(O)CCc3cc(c[n+]([O-])c23)-c2c(F)c(Cl)ccc2C#N)c(Cl)n1
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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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285926
PNG
(US10081617, Example 73)
Show SMILES COC(=O)c1scc(c1F)-c1cnc([nH]1)C1(O)CCc2cc(c[n+](O)c12)-c1c(F)ccc(Cl)c1F
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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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285922
PNG
(7-(6-carboxy-1H- benzo[d]imidazol-2-yl)-3-(5- chlo...)
Show SMILES OC(=O)c1ccc2nc([nH]c2c1)C1(O)CCc2cc(c[n+](O)c12)-c1cc(Cl)ccc1-n1cnnn1
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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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285984
PNG
(US10081617, Example 131 | US10081617, Example 132 ...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1c[nH]c(n1)C1(O)CCCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
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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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285949
PNG
(7-[5-(6-amino-2-chloropyridin- 3-yl)-4-chloro-1H-i...)
Show SMILES Nc1ccc(-c2[nH]c(nc2Cl)C2(O)CCc3cc(c[n+]([O-])c23)-c2cc(Cl)ccc2-c2cnco2)c(Cl)n1
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n/an/a 1.86E+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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285943
PNG
(3-(2-amino-5-chlorophenyl)-7- [5-(3-fluorophenyl)-...)
Show SMILES Nc1ccc(Cl)cc1-c1cc2CCC(O)(c3ncc([nH]3)-c3cccc(F)c3)c2[n+]([O-])c1
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n/an/a 2.29E+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 US10081617 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285857
PNG
(3-[5-chloro-2-(1H-tetrazol- 1-yl)phenyl]-7-[4-(3- ...)
Show SMILES CC1(CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1)c1nc(c[nH]1)-c1cccc(F)c1
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n/an/a 2.66E+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 US10081617 (2018)

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