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Compile Data Set for Download or QSAR

Found 1498 hits with Last Name = 'buchmüller' and Initial = 'a'   
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
Prothrombin


(Homo sapiens (Human))		BDBM254888
PNG
(US9493472, 11)
Show SMILES COc1cc(cc2nc(N[C@@H](CF)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)(CCO)OC[C@H]1C |r|
Show InChI InChI=1S/C25H29ClFN3O5/c1-15-13-34-25(2,7-8-31)14-30(15)23(32)17-10-19-22(21(11-17)33-3)35-24(28-19)29-20(12-27)16-5-4-6-18(26)9-16/h4-6,9-11,15,20,31H,7-8,12-14H2,1-3H3,(H,28,29)/t15-,20+,25?/m1/s1
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n/an/a 0.0100n/an/an/an/a7.422



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...

US Patent US9493472 (2016)


BindingDB Entry DOI: 10.7270/Q2B56HPW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM254889
PNG
(US9493472, 12)
Show SMILES COc1cc(cc2nc(NC(CF)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)(CC(C)O)OC[C@H]1C |r|
Show InChI InChI=1S/C26H31ClFN3O5/c1-15-13-35-26(3,11-16(2)32)14-31(15)24(33)18-9-20-23(22(10-18)34-4)36-25(29-20)30-21(12-28)17-6-5-7-19(27)8-17/h5-10,15-16,21,32H,11-14H2,1-4H3,(H,29,30)/t15-,16?,21?,26?/m1/s1
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n/an/a 0.100n/an/an/an/a7.422



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...

US Patent US9493472 (2016)


BindingDB Entry DOI: 10.7270/Q2B56HPW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM254905
PNG
(US9493472, 27)
Show SMILES CCO[C@@H]1CC(CO)N(C1)C(=O)c1cc(OC)c2oc(N[C@H](CF)c3cccc(Cl)c3)nc2c1 |r|
Show InChI InChI=1S/C24H27ClFN3O5/c1-3-33-18-10-17(13-30)29(12-18)23(31)15-8-19-22(21(9-15)32-2)34-24(27-19)28-20(11-26)14-5-4-6-16(25)7-14/h4-9,17-18,20,30H,3,10-13H2,1-2H3,(H,27,28)/t17?,18-,20-/m1/s1
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n/an/a 0.160n/an/an/an/a7.422



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...

US Patent US9493472 (2016)


BindingDB Entry DOI: 10.7270/Q2B56HPW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM254904
PNG
(US9493472, 26)
Show SMILES CCO[C@@H]1CC(CO)N(C1)C(=O)c1cc(OC)c2oc(NC(CF)c3cccc(Cl)c3)nc2c1 |r|
Show InChI InChI=1S/C24H27ClFN3O5/c1-3-33-18-10-17(13-30)29(12-18)23(31)15-8-19-22(21(9-15)32-2)34-24(27-19)28-20(11-26)14-5-4-6-16(25)7-14/h4-9,17-18,20,30H,3,10-13H2,1-2H3,(H,27,28)/t17?,18-,20?/m1/s1
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n/an/a 0.190n/an/an/an/a7.422



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...

US Patent US9493472 (2016)


BindingDB Entry DOI: 10.7270/Q2B56HPW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50443853
PNG
(CHEMBL3091519 | US20230391761, Reference 1)
Show SMILES CN1CCN(CC1)C(=O)[C@H](CNC(=O)c1ccc(Cl)s1)NS(=O)(=O)c1cccc(N2CCCC2=O)c1C |r|
Show InChI InChI=1S/C24H30ClN5O5S2/c1-16-18(30-10-4-7-22(30)31)5-3-6-20(16)37(34,35)27-17(24(33)29-13-11-28(2)12-14-29)15-26-23(32)19-8-9-21(25)36-19/h3,5-6,8-9,17,27H,4,7,10-15H2,1-2H3,(H,26,32)/t17-/m0/s1
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n/an/a 0.190n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM254886
PNG
(US9493472, 9)
Show SMILES COc1cc(cc2nc(NC(CF)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)(CCO)OC[C@H]1C |r|
Show InChI InChI=1S/C25H29ClFN3O5/c1-15-13-34-25(2,7-8-31)14-30(15)23(32)17-10-19-22(21(11-17)33-3)35-24(28-19)29-20(12-27)16-5-4-6-18(26)9-16/h4-6,9-11,15,20,31H,7-8,12-14H2,1-3H3,(H,28,29)/t15-,20?,25?/m1/s1
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n/an/a 0.200n/an/an/an/a7.422



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...

US Patent US9493472 (2016)


BindingDB Entry DOI: 10.7270/Q2B56HPW
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM246227
PNG
(US10183932, Example 135 | US9434690, 132 | US94346...)
Show SMILES COc1cn(C(CC2CCC(O)CC2)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N |(-6.67,,;-5.33,.77,;-4,,;-2.67,.77,;-1.33,,;,.77,;,2.31,;1.33,3.08,;2.67,2.31,;4,3.08,;4,4.62,;5.33,5.39,;2.67,5.39,;1.33,4.62,;1.33,,;1.33,-1.54,;2.67,.77,;4,,;4,-1.54,;5.33,-2.31,;6.67,-1.54,;6.67,,;5.33,.77,;8,-2.31,;9.34,-1.54,;8,-3.85,;-1.33,-1.54,;,-2.31,;-2.67,-2.31,;-4,-1.54,;-5.33,-2.31,;-6.67,-1.54,;-8,-2.31,;-9.34,-1.54,;-8,-3.85,;-6.67,-4.62,;-5.33,-3.85,;-4,-4.62,;-2.67,-5.39,)|
Show InChI InChI=1S/C29H28ClN3O6/c1-39-26-16-33(27(35)14-24(26)23-13-20(30)7-4-19(23)15-31)25(12-17-2-10-22(34)11-3-17)28(36)32-21-8-5-18(6-9-21)29(37)38/h4-9,13-14,16-17,22,25,34H,2-3,10-12H2,1H3,(H,32,36)(H,37,38)
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n/an/a 0.300n/an/an/an/a7.425



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...

US Patent US9434690 (2016)


BindingDB Entry DOI: 10.7270/Q2K936FF
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM246227
PNG
(US10183932, Example 135 | US9434690, 132 | US94346...)
Show SMILES COc1cn(C(CC2CCC(O)CC2)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N |(-6.67,,;-5.33,.77,;-4,,;-2.67,.77,;-1.33,,;,.77,;,2.31,;1.33,3.08,;2.67,2.31,;4,3.08,;4,4.62,;5.33,5.39,;2.67,5.39,;1.33,4.62,;1.33,,;1.33,-1.54,;2.67,.77,;4,,;4,-1.54,;5.33,-2.31,;6.67,-1.54,;6.67,,;5.33,.77,;8,-2.31,;9.34,-1.54,;8,-3.85,;-1.33,-1.54,;,-2.31,;-2.67,-2.31,;-4,-1.54,;-5.33,-2.31,;-6.67,-1.54,;-8,-2.31,;-9.34,-1.54,;-8,-3.85,;-6.67,-4.62,;-5.33,-3.85,;-4,-4.62,;-2.67,-5.39,)|
Show InChI InChI=1S/C29H28ClN3O6/c1-39-26-16-33(27(35)14-24(26)23-13-20(30)7-4-19(23)15-31)25(12-17-2-10-22(34)11-3-17)28(36)32-21-8-5-18(6-9-21)29(37)38/h4-9,13-14,16-17,22,25,34H,2-3,10-12H2,1H3,(H,32,36)(H,37,38)
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Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the factor XIa inhibition of the substances according to the invention, a biochemical test system is used which utilizes the reaction of...

US Patent US10183932 (2019)


BindingDB Entry DOI: 10.7270/Q23T9K99
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM246227
PNG
(US10183932, Example 135 | US9434690, 132 | US94346...)
Show SMILES COc1cn(C(CC2CCC(O)CC2)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N |(-6.67,,;-5.33,.77,;-4,,;-2.67,.77,;-1.33,,;,.77,;,2.31,;1.33,3.08,;2.67,2.31,;4,3.08,;4,4.62,;5.33,5.39,;2.67,5.39,;1.33,4.62,;1.33,,;1.33,-1.54,;2.67,.77,;4,,;4,-1.54,;5.33,-2.31,;6.67,-1.54,;6.67,,;5.33,.77,;8,-2.31,;9.34,-1.54,;8,-3.85,;-1.33,-1.54,;,-2.31,;-2.67,-2.31,;-4,-1.54,;-5.33,-2.31,;-6.67,-1.54,;-8,-2.31,;-9.34,-1.54,;-8,-3.85,;-6.67,-4.62,;-5.33,-3.85,;-4,-4.62,;-2.67,-5.39,)|
Show InChI InChI=1S/C29H28ClN3O6/c1-39-26-16-33(27(35)14-24(26)23-13-20(30)7-4-19(23)15-31)25(12-17-2-10-22(34)11-3-17)28(36)32-21-8-5-18(6-9-21)29(37)38/h4-9,13-14,16-17,22,25,34H,2-3,10-12H2,1H3,(H,32,36)(H,37,38)
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n/an/a 0.300n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...

US Patent US9822102 (2017)


BindingDB Entry DOI: 10.7270/Q2FN18G5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM254896
PNG
(US9493472, 18)
Show SMILES COc1cc(cc2nc(NC(CF)c3cccc(Cl)c3)oc12)C(=O)N1C[C@H](C)OC[C@H]1C1CC(O)C1 |r,wU:26.29,wD:30.34,(-3.32,5.32,;-1.98,4.55,;-1.98,3.01,;-3.32,2.24,;-3.32,.7,;-1.98,-.07,;-.65,.7,;.82,.23,;1.72,1.47,;3.26,1.47,;4.03,.14,;3.26,-1.19,;4.03,-2.53,;5.57,.14,;6.34,1.47,;7.88,1.47,;8.65,.14,;7.88,-1.19,;8.65,-2.53,;6.34,-1.19,;.82,2.72,;-.65,2.24,;-4.65,-.07,;-4.65,-1.61,;-5.98,.7,;-5.98,2.24,;-7.32,3.01,;-7.32,4.55,;-8.65,2.24,;-8.65,.7,;-7.32,-.07,;-7.32,-1.61,;-8.41,-2.69,;-7.32,-3.78,;-7.32,-5.32,;-6.23,-2.69,)|
Show InChI InChI=1S/C26H29ClFN3O5/c1-14-12-31(22(13-35-14)16-7-19(32)8-16)25(33)17-9-20-24(23(10-17)34-2)36-26(29-20)30-21(11-28)15-4-3-5-18(27)6-15/h3-6,9-10,14,16,19,21-22,32H,7-8,11-13H2,1-2H3,(H,29,30)/t14-,16?,19?,21?,22-/m0/s1
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n/an/a 0.300n/an/an/an/a7.422



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...

US Patent US9493472 (2016)


BindingDB Entry DOI: 10.7270/Q2B56HPW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM254895
PNG
(US9493472, 17)
Show SMILES COc1cc(cc2nc(NC(CF)c3cccc(Cl)c3)oc12)C(=O)N1C[C@H](C)OC[C@@H]1C1CC(O)C1 |r,wU:30.34,26.29,(-3.32,5.32,;-1.98,4.55,;-1.98,3.01,;-3.32,2.24,;-3.32,.7,;-1.98,-.07,;-.65,.7,;.82,.23,;1.72,1.47,;3.26,1.47,;4.03,.14,;3.26,-1.19,;4.03,-2.53,;5.57,.14,;6.34,1.47,;7.88,1.47,;8.65,.14,;7.88,-1.19,;8.65,-2.53,;6.34,-1.19,;.82,2.72,;-.65,2.24,;-4.65,-.07,;-4.65,-1.61,;-5.98,.7,;-5.98,2.24,;-7.32,3.01,;-7.32,4.55,;-8.65,2.24,;-8.65,.7,;-7.32,-.07,;-7.32,-1.61,;-8.41,-2.69,;-7.32,-3.78,;-7.32,-5.32,;-6.23,-2.69,)|
Show InChI InChI=1S/C26H29ClFN3O5/c1-14-12-31(22(13-35-14)16-7-19(32)8-16)25(33)17-9-20-24(23(10-17)34-2)36-26(29-20)30-21(11-28)15-4-3-5-18(27)6-15/h3-6,9-10,14,16,19,21-22,32H,7-8,11-13H2,1-2H3,(H,29,30)/t14-,16?,19?,21?,22+/m0/s1
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n/an/a 0.370n/an/an/an/a7.422



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...

US Patent US9493472 (2016)


BindingDB Entry DOI: 10.7270/Q2B56HPW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM254911
PNG
(US9493472, 33)
Show SMILES COc1cc(cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12)C(=O)N1CC2(CC2)NC(=O)C1C |r|
Show InChI InChI=1S/C24H24ClFN4O4/c1-13-21(31)29-24(6-7-24)12-30(13)22(32)15-9-17-20(19(10-15)33-2)34-23(27-17)28-18(11-26)14-4-3-5-16(25)8-14/h3-5,8-10,13,18H,6-7,11-12H2,1-2H3,(H,27,28)(H,29,31)/t13?,18-/m1/s1
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Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...

US Patent US9493472 (2016)


BindingDB Entry DOI: 10.7270/Q2B56HPW
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50443853
PNG
(CHEMBL3091519 | US20230391761, Reference 1)
Show SMILES CN1CCN(CC1)C(=O)[C@H](CNC(=O)c1ccc(Cl)s1)NS(=O)(=O)c1cccc(N2CCCC2=O)c1C |r|
Show InChI InChI=1S/C24H30ClN5O5S2/c1-16-18(30-10-4-7-22(30)31)5-3-6-20(16)37(34,35)27-17(24(33)29-13-11-28(2)12-14-29)15-26-23(32)19-8-9-21(25)36-19/h3,5-6,8-9,17,27H,4,7,10-15H2,1-2H3,(H,26,32)/t17-/m0/s1
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n/an/a 0.430n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM639340
PNG
(2-(1-Methyl-1H-imidazol-2-yl)ethyl 3-{[(5-chloro-2...)
Show SMILES Cc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C)N1CCCC1=O |r|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM254894
PNG
(US9493472, 16)
Show SMILES COc1cc(cc2nc(NC(CF)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)OCC1C1CC(O)C1 |(-3.32,5.32,;-1.98,4.55,;-1.98,3.01,;-3.32,2.24,;-3.32,.7,;-1.98,-.07,;-.65,.7,;.82,.23,;1.72,1.47,;3.26,1.47,;4.03,.14,;3.26,-1.19,;4.03,-2.53,;5.57,.14,;6.34,1.47,;7.88,1.47,;8.65,.14,;7.88,-1.19,;8.65,-2.53,;6.34,-1.19,;.82,2.72,;-.65,2.24,;-4.65,-.07,;-4.65,-1.61,;-5.98,.7,;-5.98,2.24,;-7.32,3.01,;-7.32,4.55,;-8.65,2.24,;-8.65,.7,;-7.32,-.07,;-7.32,-1.61,;-8.41,-2.69,;-7.32,-3.78,;-7.32,-5.32,;-6.23,-2.69,)|
Show InChI InChI=1S/C26H29ClFN3O5/c1-14-12-31(22(13-35-14)16-7-19(32)8-16)25(33)17-9-20-24(23(10-17)34-2)36-26(29-20)30-21(11-28)15-4-3-5-18(27)6-15/h3-6,9-10,14,16,19,21-22,32H,7-8,11-13H2,1-2H3,(H,29,30)
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Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...

US Patent US9493472 (2016)


BindingDB Entry DOI: 10.7270/Q2B56HPW
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM639343
PNG
(3-(1-Methyl-1H-imidazol-2-yl)propyl 3-[(5-chloroth...)
Show SMILES CCc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCCc1nccn1C)N1CCCC1=O |r|
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Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM639349
PNG
(2-(1-Methyl-1H-imidazol-2-yl)ethyl 3-[(5-chlorothi...)
Show SMILES CCc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C)N1CC[C@H](O)C1=O |r|
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Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM639321
PNG
(Methyl 3-{[(5-chloro-2-thienyl)carbonyl]amino}-N-{...)
Show SMILES COC(=O)[C@H](CNC(=O)c1ccc(Cl)s1)NS(=O)(=O)c1cccc(N2CCCC2=O)c1C |r|
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Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM246196
PNG
(US10183932, Example 105 | US9434690, 101 | US94346...)
Show SMILES COc1cn(C(CC2CCCCO2)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C28H26ClN3O6/c1-37-25-16-32(26(33)14-23(25)22-12-19(29)8-5-18(22)15-30)24(13-21-4-2-3-11-38-21)27(34)31-20-9-6-17(7-10-20)28(35)36/h5-10,12,14,16,21,24H,2-4,11,13H2,1H3,(H,31,34)(H,35,36)
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Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...

US Patent US9434690 (2016)


BindingDB Entry DOI: 10.7270/Q2K936FF
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM246196
PNG
(US10183932, Example 105 | US9434690, 101 | US94346...)
Show SMILES COc1cn(C(CC2CCCCO2)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C28H26ClN3O6/c1-37-25-16-32(26(33)14-23(25)22-12-19(29)8-5-18(22)15-30)24(13-21-4-2-3-11-38-21)27(34)31-20-9-6-17(7-10-20)28(35)36/h5-10,12,14,16,21,24H,2-4,11,13H2,1H3,(H,31,34)(H,35,36)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...

US Patent US9822102 (2017)


BindingDB Entry DOI: 10.7270/Q2FN18G5
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM341292
PNG
(6-({2-[4-(5-Chloro-2-cyanophenyl)-5-methoxy-2-oxop...)
Show SMILES COc1cn(C(C[C@@H]2CCCCO2)C(=O)Nc2ccc3nc(cn3c2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N |r|
Show InChI InChI=1S/C29H26ClN5O6/c1-40-25-16-35(27(36)12-22(25)21-10-18(30)6-5-17(21)13-31)24(11-20-4-2-3-9-41-20)28(37)32-19-7-8-26-33-23(29(38)39)15-34(26)14-19/h5-8,10,12,14-16,20,24H,2-4,9,11H2,1H3,(H,32,37)(H,38,39)/t20-,24?/m0/s1
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...

US Patent US9765070 (2017)


BindingDB Entry DOI: 10.7270/Q25D8TZT
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM246196
PNG
(US10183932, Example 105 | US9434690, 101 | US94346...)
Show SMILES COc1cn(C(CC2CCCCO2)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C28H26ClN3O6/c1-37-25-16-32(26(33)14-23(25)22-12-19(29)8-5-18(22)15-30)24(13-21-4-2-3-11-38-21)27(34)31-20-9-6-17(7-10-20)28(35)36/h5-10,12,14,16,21,24H,2-4,11,13H2,1H3,(H,31,34)(H,35,36)
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Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the factor XIa inhibition of the substances according to the invention, a biochemical test system is used which utilizes the reaction of...

US Patent US10183932 (2019)


BindingDB Entry DOI: 10.7270/Q23T9K99
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM639349
PNG
(2-(1-Methyl-1H-imidazol-2-yl)ethyl 3-[(5-chlorothi...)
Show SMILES CCc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C)N1CC[C@H](O)C1=O |r|
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More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM639346
PNG
(2-(1-Methyl-1H-imidazol-2-yl)ethyl 3-[(5-chlorothi...)
Show SMILES CCc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C)N1CC[C@@H](O)C1=O |r|
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More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM639322
PNG
(Methyl 3-[(5-chlorothiophene-2-carbonyl)amino]-N-[...)
Show SMILES CCc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OC)N1CCCC1=O |r|
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Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM254907
PNG
(US9493472, 29 | US9493472, 30 | US9493472, 31)
Show SMILES CCO[C@@H]1CC(CCO)N(C1)C(=O)c1cc(OC)c2oc(NC(CF)c3cccc(Cl)c3)nc2c1 |r|
Show InChI InChI=1S/C25H29ClFN3O5/c1-3-34-19-12-18(7-8-31)30(14-19)24(32)16-10-20-23(22(11-16)33-2)35-25(28-20)29-21(13-27)15-5-4-6-17(26)9-15/h4-6,9-11,18-19,21,31H,3,7-8,12-14H2,1-2H3,(H,28,29)/t18?,19-,21?/m1/s1
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Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...

US Patent US9493472 (2016)


BindingDB Entry DOI: 10.7270/Q2B56HPW
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM639349
PNG
(2-(1-Methyl-1H-imidazol-2-yl)ethyl 3-[(5-chlorothi...)
Show SMILES CCc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C)N1CC[C@H](O)C1=O |r|
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Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM246220
PNG
(US10183932, Example 144 | US9434690, 125 | US94346...)
Show SMILES CCC(CC(C(=O)Nc1ccc(cc1)C(O)=O)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N)OC
Show InChI InChI=1S/C27H26ClN3O6/c1-4-20(36-2)12-23(26(33)30-19-9-6-16(7-10-19)27(34)35)31-15-24(37-3)22(13-25(31)32)21-11-18(28)8-5-17(21)14-29/h5-11,13,15,20,23H,4,12H2,1-3H3,(H,30,33)(H,34,35)
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Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the factor XIa inhibition of the substances according to the invention, a biochemical test system is used which utilizes the reaction of...

US Patent US10183932 (2019)


BindingDB Entry DOI: 10.7270/Q23T9K99
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM246220
PNG
(US10183932, Example 144 | US9434690, 125 | US94346...)
Show SMILES CCC(CC(C(=O)Nc1ccc(cc1)C(O)=O)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N)OC
Show InChI InChI=1S/C27H26ClN3O6/c1-4-20(36-2)12-23(26(33)30-19-9-6-16(7-10-19)27(34)35)31-15-24(37-3)22(13-25(31)32)21-11-18(28)8-5-17(21)14-29/h5-11,13,15,20,23H,4,12H2,1-3H3,(H,30,33)(H,34,35)
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Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...

US Patent US9434690 (2016)


BindingDB Entry DOI: 10.7270/Q2K936FF
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM246220
PNG
(US10183932, Example 144 | US9434690, 125 | US94346...)
Show SMILES CCC(CC(C(=O)Nc1ccc(cc1)C(O)=O)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N)OC
Show InChI InChI=1S/C27H26ClN3O6/c1-4-20(36-2)12-23(26(33)30-19-9-6-16(7-10-19)27(34)35)31-15-24(37-3)22(13-25(31)32)21-11-18(28)8-5-17(21)14-29/h5-11,13,15,20,23H,4,12H2,1-3H3,(H,30,33)(H,34,35)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...

US Patent US9822102 (2017)


BindingDB Entry DOI: 10.7270/Q2FN18G5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM639344
PNG
(2-(1-Methyl-1H-imidazol-2-yl)ethyl 3-[(5-chlorothi...)
Show SMILES Cc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C)N1CC[C@H](O)C1=O |r|
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Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM639342
PNG
(2-(1-Methyl-1H-imidazol-2-yl)ethyl 3-{[(5-chloro-2...)
Show SMILES CCc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C)N1CCCC1=O |r|
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Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM639349
PNG
(2-(1-Methyl-1H-imidazol-2-yl)ethyl 3-[(5-chlorothi...)
Show SMILES CCc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C)N1CC[C@H](O)C1=O |r|
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Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM639346
PNG
(2-(1-Methyl-1H-imidazol-2-yl)ethyl 3-[(5-chlorothi...)
Show SMILES CCc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C)N1CC[C@@H](O)C1=O |r|
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Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM639338
PNG
(Methyl 3-[(5-chlorothiophene-2-carbonyl)amino]-N-{...)
Show SMILES CCc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OC)N1CC[C@H](O)C1=O |r|
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Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM254910
PNG
(US9493472, 32)
Show SMILES COc1cc(cc2nc(NC(CF)c3cccc(Cl)c3)oc12)C(=O)N1CC2(CC2)NC(=O)C1C
Show InChI InChI=1S/C24H24ClFN4O4/c1-13-21(31)29-24(6-7-24)12-30(13)22(32)15-9-17-20(19(10-15)33-2)34-23(27-17)28-18(11-26)14-4-3-5-16(25)8-14/h3-5,8-10,13,18H,6-7,11-12H2,1-2H3,(H,27,28)(H,29,31)
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Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...

US Patent US9493472 (2016)


BindingDB Entry DOI: 10.7270/Q2B56HPW
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM246174
PNG
(US10183932, Example 81 | US9434690, 79 | US9434690...)
Show SMILES CO[C@@H](C)CC(C(=O)Nc1ccc(cc1)C(O)=O)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N |r|
Show InChI InChI=1S/C26H24ClN3O6/c1-15(35-2)10-22(25(32)29-19-8-5-16(6-9-19)26(33)34)30-14-23(36-3)21(12-24(30)31)20-11-18(27)7-4-17(20)13-28/h4-9,11-12,14-15,22H,10H2,1-3H3,(H,29,32)(H,33,34)/t15-,22?/m0/s1
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Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...

US Patent US9434690 (2016)


BindingDB Entry DOI: 10.7270/Q2K936FF
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM246174
PNG
(US10183932, Example 81 | US9434690, 79 | US9434690...)
Show SMILES CO[C@@H](C)CC(C(=O)Nc1ccc(cc1)C(O)=O)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N |r|
Show InChI InChI=1S/C26H24ClN3O6/c1-15(35-2)10-22(25(32)29-19-8-5-16(6-9-19)26(33)34)30-14-23(36-3)21(12-24(30)31)20-11-18(27)7-4-17(20)13-28/h4-9,11-12,14-15,22H,10H2,1-3H3,(H,29,32)(H,33,34)/t15-,22?/m0/s1
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Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the factor XIa inhibition of the substances according to the invention, a biochemical test system is used which utilizes the reaction of...

US Patent US10183932 (2019)


BindingDB Entry DOI: 10.7270/Q23T9K99
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM246174
PNG
(US10183932, Example 81 | US9434690, 79 | US9434690...)
Show SMILES CO[C@@H](C)CC(C(=O)Nc1ccc(cc1)C(O)=O)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N |r|
Show InChI InChI=1S/C26H24ClN3O6/c1-15(35-2)10-22(25(32)29-19-8-5-16(6-9-19)26(33)34)30-14-23(36-3)21(12-24(30)31)20-11-18(27)7-4-17(20)13-28/h4-9,11-12,14-15,22H,10H2,1-3H3,(H,29,32)(H,33,34)/t15-,22?/m0/s1
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...

US Patent US9822102 (2017)


BindingDB Entry DOI: 10.7270/Q2FN18G5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM639349
PNG
(2-(1-Methyl-1H-imidazol-2-yl)ethyl 3-[(5-chlorothi...)
Show SMILES CCc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C)N1CC[C@H](O)C1=O |r|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM254892
PNG
(US9493472, 15)
Show SMILES COc1cc(cc2nc(N[C@@H](CF)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)OC[C@@H]1CCO |r|
Show InChI InChI=1S/C24H27ClFN3O5/c1-14-12-29(18(6-7-30)13-33-14)23(31)16-9-19-22(21(10-16)32-2)34-24(27-19)28-20(11-26)15-4-3-5-17(25)8-15/h3-5,8-10,14,18,20,30H,6-7,11-13H2,1-2H3,(H,27,28)/t14?,18-,20-/m0/s1
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n/an/a 0.720n/an/an/an/a7.422



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the thrombin inhibition of the substances listed above, a biochemical test system is constructed in which the conversion of a thrombin s...

US Patent US9493472 (2016)


BindingDB Entry DOI: 10.7270/Q2B56HPW
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM639342
PNG
(2-(1-Methyl-1H-imidazol-2-yl)ethyl 3-{[(5-chloro-2...)
Show SMILES CCc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C)N1CCCC1=O |r|
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Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM639339
PNG
(Methyl 3-[(5-chlorothiophene-2-carbonyl)amino]-N-{...)
Show SMILES CCc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OC)N1CC[C@@H](O)C1=O |r|
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Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM639349
PNG
(2-(1-Methyl-1H-imidazol-2-yl)ethyl 3-[(5-chlorothi...)
Show SMILES CCc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C)N1CC[C@H](O)C1=O |r|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM639349
PNG
(2-(1-Methyl-1H-imidazol-2-yl)ethyl 3-[(5-chlorothi...)
Show SMILES CCc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C)N1CC[C@H](O)C1=O |r|
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Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM639348
PNG
(3-(1-Methyl-1H-imidazol-2-yl)propyl 3-[(5-chloroth...)
Show SMILES CCc1c(cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCCc1nccn1C)N1CC[C@@H](O)C1=O |r|
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Citation and Details
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM246249
PNG
(US10183932, Example 157 | US9434690, 155 | US94346...)
Show SMILES CO[C@H]1CC[C@H](CC(C(=O)Nc2ccc(cc2)C(O)=O)n2cc(OC)c(cc2=O)-c2cc(Cl)ccc2C#N)CC1 |r,wU:2.1,wD:5.5,(6.67,4.62,;5.33,5.39,;4,4.62,;4,3.08,;2.67,2.31,;1.33,3.08,;,2.31,;,.77,;1.33,,;1.33,-1.54,;2.67,.77,;4,,;4,-1.54,;5.33,-2.31,;6.67,-1.54,;6.67,,;5.33,.77,;8,-2.31,;9.34,-1.54,;8,-3.85,;-1.33,,;-2.67,.77,;-4,,;-5.33,.77,;-6.67,,;-4,-1.54,;-2.67,-2.31,;-1.33,-1.54,;,-2.31,;-5.33,-2.31,;-6.67,-1.54,;-8,-2.31,;-9.34,-1.54,;-8,-3.85,;-6.67,-4.62,;-5.33,-3.85,;-4,-4.62,;-2.67,-5.39,;1.33,4.62,;2.67,5.39,)|
Show InChI InChI=1S/C30H30ClN3O6/c1-39-23-11-3-18(4-12-23)13-26(29(36)33-22-9-6-19(7-10-22)30(37)38)34-17-27(40-2)25(15-28(34)35)24-14-21(31)8-5-20(24)16-32/h5-10,14-15,17-18,23,26H,3-4,11-13H2,1-2H3,(H,33,36)(H,37,38)/t18-,23-,26?
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n/an/a 0.800n/an/an/an/a7.425



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...

US Patent US9434690 (2016)


BindingDB Entry DOI: 10.7270/Q2K936FF
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM246249
PNG
(US10183932, Example 157 | US9434690, 155 | US94346...)
Show SMILES CO[C@H]1CC[C@H](CC(C(=O)Nc2ccc(cc2)C(O)=O)n2cc(OC)c(cc2=O)-c2cc(Cl)ccc2C#N)CC1 |r,wU:2.1,wD:5.5,(6.67,4.62,;5.33,5.39,;4,4.62,;4,3.08,;2.67,2.31,;1.33,3.08,;,2.31,;,.77,;1.33,,;1.33,-1.54,;2.67,.77,;4,,;4,-1.54,;5.33,-2.31,;6.67,-1.54,;6.67,,;5.33,.77,;8,-2.31,;9.34,-1.54,;8,-3.85,;-1.33,,;-2.67,.77,;-4,,;-5.33,.77,;-6.67,,;-4,-1.54,;-2.67,-2.31,;-1.33,-1.54,;,-2.31,;-5.33,-2.31,;-6.67,-1.54,;-8,-2.31,;-9.34,-1.54,;-8,-3.85,;-6.67,-4.62,;-5.33,-3.85,;-4,-4.62,;-2.67,-5.39,;1.33,4.62,;2.67,5.39,)|
Show InChI InChI=1S/C30H30ClN3O6/c1-39-23-11-3-18(4-12-23)13-26(29(36)33-22-9-6-19(7-10-22)30(37)38)34-17-27(40-2)25(15-28(34)35)24-14-21(31)8-5-20(24)16-32/h5-10,14-15,17-18,23,26H,3-4,11-13H2,1-2H3,(H,33,36)(H,37,38)/t18-,23-,26?
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...

US Patent US9822102 (2017)


BindingDB Entry DOI: 10.7270/Q2FN18G5
More data for this
Ligand-Target Pair
Plasma kallikrein


(Homo sapiens (Human))		BDBM285517
PNG
(5-({2-[4-(5-Chloro-2-cyanophenyl)-5-methoxy-2-oxop...)
Show SMILES COCCC(C(=O)Nc1ccn2ncc(C(N)=O)c2c1)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C26H23ClN6O5/c1-37-8-6-21(26(36)31-17-5-7-33-22(10-17)20(13-30-33)25(29)35)32-14-23(38-2)19(11-24(32)34)18-9-16(27)4-3-15(18)12-28/h3-5,7,9-11,13-14,21H,6,8H2,1-2H3,(H2,29,35)(H,31,36)
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
To determine the plasma kallikrein inhibition of the substances according to the invention, a biochemical test system is used which utilizes the reac...

US Patent US10077265 (2018)


BindingDB Entry DOI: 10.7270/Q2XS5XFT
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM246249
PNG
(US10183932, Example 157 | US9434690, 155 | US94346...)
Show SMILES CO[C@H]1CC[C@H](CC(C(=O)Nc2ccc(cc2)C(O)=O)n2cc(OC)c(cc2=O)-c2cc(Cl)ccc2C#N)CC1 |r,wU:2.1,wD:5.5,(6.67,4.62,;5.33,5.39,;4,4.62,;4,3.08,;2.67,2.31,;1.33,3.08,;,2.31,;,.77,;1.33,,;1.33,-1.54,;2.67,.77,;4,,;4,-1.54,;5.33,-2.31,;6.67,-1.54,;6.67,,;5.33,.77,;8,-2.31,;9.34,-1.54,;8,-3.85,;-1.33,,;-2.67,.77,;-4,,;-5.33,.77,;-6.67,,;-4,-1.54,;-2.67,-2.31,;-1.33,-1.54,;,-2.31,;-5.33,-2.31,;-6.67,-1.54,;-8,-2.31,;-9.34,-1.54,;-8,-3.85,;-6.67,-4.62,;-5.33,-3.85,;-4,-4.62,;-2.67,-5.39,;1.33,4.62,;2.67,5.39,)|
Show InChI InChI=1S/C30H30ClN3O6/c1-39-23-11-3-18(4-12-23)13-26(29(36)33-22-9-6-19(7-10-22)30(37)38)34-17-27(40-2)25(15-28(34)35)24-14-21(31)8-5-20(24)16-32/h5-10,14-15,17-18,23,26H,3-4,11-13H2,1-2H3,(H,33,36)(H,37,38)/t18-,23-,26?
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Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the factor XIa inhibition of the substances according to the invention, a biochemical test system is used which utilizes the reaction of...

US Patent US10183932 (2019)


BindingDB Entry DOI: 10.7270/Q23T9K99
More data for this
Ligand-Target Pair
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