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Patent code US9434690

Compile Data Set for Download or QSAR

Found 357 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))
BDBM246227
PNG
(US9434690, 132 | US9434690, 133 | US9434690, 134 |...)
Show SMILES COc1cn(C(CC2CCC(O)CC2)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N
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
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


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


(Homo sapiens (human))
BDBM246196
PNG
(US9434690, 101 | US9434690, 102 | US9434690, 103 |...)
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...


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


(Homo sapiens (human))
BDBM246220
PNG
(US9434690, 125 | US9434690, 141 | US9434690, 142 |...)
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...


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


(Homo sapiens (human))
BDBM246174
PNG
(US9434690, 79 | US9434690, 80 | US9434690, 81)
Show SMILES CO[C@@H](C)CC(C(=O)Nc1ccc(cc1)C(O)=O)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N
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...


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


(Homo sapiens (human))
BDBM246249
PNG
(US9434690, 155 | US9434690, 156 | US9434690, 157)
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
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...


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


(Homo sapiens (human))
BDBM246231
PNG
(US9434690, 136 | US9434690, 137 | US9434690, 138)
Show SMILES COc1cn(C(CCOC(F)(F)F)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C25H19ClF3N3O6/c1-37-21-13-32(22(33)11-19(21)18-10-16(26)5-2-15(18)12-30)20(8-9-38-25(27,28)29)23(34)31-17-6-3-14(4-7-17)24(35)36/h2-7,10-11,13,20H,8-9H2,1H3,(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...


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


(Homo sapiens (human))
BDBM246171
PNG
(US9434690, 76 | US9434690, 77 | US9434690, 78)
Show SMILES COCCC(C(=O)Nc1ccc(cc1)C(O)=O)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C25H22ClN3O6/c1-34-10-9-21(24(31)28-18-7-4-15(5-8-18)25(32)33)29-14-22(35-2)20(12-23(29)30)19-11-17(26)6-3-16(19)13-27/h3-8,11-12,14,21H,9-10H2,1-2H3,(H,28,31)(H,32,33)
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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...


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


(Homo sapiens (human))
BDBM246293
PNG
(US9434690, 199)
Show SMILES COc1cn(C(C[C@@H]2CCCCO2)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1OC(F)F
Show InChI InChI=1S/C28H27ClF2N2O7/c1-38-24-15-33(25(34)14-21(24)20-12-17(29)7-10-23(20)40-28(30)31)22(13-19-4-2-3-11-39-19)26(35)32-18-8-5-16(6-9-18)27(36)37/h5-10,12,14-15,19,22,28H,2-4,11,13H2,1H3,(H,32,35)(H,36,37)/t19-,22?/m0/s1
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Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


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


(Homo sapiens (human))
BDBM246182
PNG
(US9434690, 87 | US9434690, 88 | US9434690, 89)
Show SMILES COc1cn(C(C[C@@H]2CCCO2)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C27H24ClN3O6/c1-36-24-15-31(25(32)13-22(24)21-11-18(28)7-4-17(21)14-29)23(12-20-3-2-10-37-20)26(33)30-19-8-5-16(6-9-19)27(34)35/h4-9,11,13,15,20,23H,2-3,10,12H2,1H3,(H,30,33)(H,34,35)/t20-,23?/m0/s1
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Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


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


(Homo sapiens (human))
BDBM246196
PNG
(US9434690, 101 | US9434690, 102 | US9434690, 103 |...)
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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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...


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


(Homo sapiens (human))
BDBM246196
PNG
(US9434690, 101 | US9434690, 102 | US9434690, 103 |...)
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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Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


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


(Homo sapiens (human))
BDBM246192
PNG
(US9434690, 100 | US9434690, 97 | US9434690, 98 | U...)
Show SMILES COc1cn(C(CC2CCCOC2)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C28H26ClN3O6/c1-37-25-15-32(26(33)13-23(25)22-12-20(29)7-4-19(22)14-30)24(11-17-3-2-10-38-16-17)27(34)31-21-8-5-18(6-9-21)28(35)36/h4-9,12-13,15,17,24H,2-3,10-11,16H2,1H3,(H,31,34)(H,35,36)
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Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


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


(Homo sapiens (human))
BDBM246231
PNG
(US9434690, 136 | US9434690, 137 | US9434690, 138)
Show SMILES COc1cn(C(CCOC(F)(F)F)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C25H19ClF3N3O6/c1-37-21-13-32(22(33)11-19(21)18-10-16(26)5-2-15(18)12-30)20(8-9-38-25(27,28)29)23(34)31-17-6-3-14(4-7-17)24(35)36/h2-7,10-11,13,20H,8-9H2,1H3,(H,31,34)(H,35,36)
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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...


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


(Homo sapiens (human))
BDBM246171
PNG
(US9434690, 76 | US9434690, 77 | US9434690, 78)
Show SMILES COCCC(C(=O)Nc1ccc(cc1)C(O)=O)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C25H22ClN3O6/c1-34-10-9-21(24(31)28-18-7-4-15(5-8-18)25(32)33)29-14-22(35-2)20(12-23(29)30)19-11-17(26)6-3-16(19)13-27/h3-8,11-12,14,21H,9-10H2,1-2H3,(H,28,31)(H,32,33)
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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...


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


(Homo sapiens (human))
BDBM246154
PNG
(US9434690, 59 | US9434690, 60)
Show SMILES COc1cn(C(CC2CC2)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C26H22ClN3O5/c1-35-23-14-30(24(31)12-21(23)20-11-18(27)7-4-17(20)13-28)22(10-15-2-3-15)25(32)29-19-8-5-16(6-9-19)26(33)34/h4-9,11-12,14-15,22H,2-3,10H2,1H3,(H,29,32)(H,33,34)
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Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


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


(Homo sapiens (human))
BDBM246161
PNG
(US9434690, 140 | US9434690, 66 | US9434690, 67 | U...)
Show SMILES CCC(C(=O)Nc1ccc(cc1)C(O)=O)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C24H20ClN3O5/c1-3-20(23(30)27-17-8-5-14(6-9-17)24(31)32)28-13-21(33-2)19(11-22(28)29)18-10-16(25)7-4-15(18)12-26/h4-11,13,20H,3H2,1-2H3,(H,27,30)(H,31,32)
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Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


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


(Homo sapiens (human))
BDBM246212
PNG
(US9434690, 117)
Show SMILES COc1cn(C(CC2CCC2)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C27H24ClN3O5/c1-36-24-15-31(25(32)13-22(24)21-12-19(28)8-5-18(21)14-29)23(11-16-3-2-4-16)26(33)30-20-9-6-17(7-10-20)27(34)35/h5-10,12-13,15-16,23H,2-4,11H2,1H3,(H,30,33)(H,34,35)
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Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


Citation and Details
More data for this
Ligand-Target Pair
Plasma kallikrein (KLKB1)


(Homo sapiens (Human))
BDBM246258
PNG
(US9434690, 164)
Show SMILES COCCC(C(=O)Nc1ccc2c(c1)[nH][nH]c2=O)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C25H20ClN5O5/c1-35-8-7-21(25(34)28-16-5-6-17-20(10-16)29-30-24(17)33)31-13-22(36-2)19(11-23(31)32)18-9-15(26)4-3-14(18)12-27/h3-6,9-11,13,21H,7-8H2,1-2H3,(H,28,34)
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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...


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


(Homo sapiens (human))
BDBM246249
PNG
(US9434690, 155 | US9434690, 156 | US9434690, 157)
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
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

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


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


(Homo sapiens (human))
BDBM246150
PNG
(US9434690, 55 | US9434690, 56 | US9434690, 57)
Show SMILES COc1cn(C(C)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C23H18ClN3O5/c1-13(22(29)26-17-7-4-14(5-8-17)23(30)31)27-12-20(32-2)19(10-21(27)28)18-9-16(24)6-3-15(18)11-25/h3-10,12-13H,1-2H3,(H,26,29)(H,30,31)
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Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


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More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM246227
PNG
(US9434690, 132 | US9434690, 133 | US9434690, 134 |...)
Show SMILES COc1cn(C(CC2CCC(O)CC2)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N
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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Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


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


(Homo sapiens (human))
BDBM246258
PNG
(US9434690, 164)
Show SMILES COCCC(C(=O)Nc1ccc2c(c1)[nH][nH]c2=O)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C25H20ClN5O5/c1-35-8-7-21(25(34)28-16-5-6-17-20(10-16)29-30-24(17)33)31-13-22(36-2)19(11-23(31)32)18-9-15(26)4-3-14(18)12-27/h3-6,9-11,13,21H,7-8H2,1-2H3,(H,28,34)
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Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


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


(Homo sapiens (human))
BDBM246201
PNG
(US9434690, 106)
Show SMILES COc1cn(C(CC2COCCO2)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C27H24ClN3O7/c1-36-24-14-31(25(32)12-22(24)21-10-18(28)5-2-17(21)13-29)23(11-20-15-37-8-9-38-20)26(33)30-19-6-3-16(4-7-19)27(34)35/h2-7,10,12,14,20,23H,8-9,11,15H2,1H3,(H,30,33)(H,34,35)
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Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


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


(Homo sapiens (human))
BDBM246211
PNG
(US9434690, 116)
Show SMILES COc1cn(C(CC2(C)CC2)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C27H24ClN3O5/c1-27(9-10-27)13-22(25(33)30-19-7-4-16(5-8-19)26(34)35)31-15-23(36-2)21(12-24(31)32)20-11-18(28)6-3-17(20)14-29/h3-8,11-12,15,22H,9-10,13H2,1-2H3,(H,30,33)(H,34,35)
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Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


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


(Homo sapiens (human))
BDBM246272
PNG
(US9434690, 178 | US9434690, 179)
Show SMILES CCC(C(=O)Nc1ccc(C(O)=O)c(F)c1)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C24H19ClFN3O5/c1-3-20(23(31)28-15-6-7-16(24(32)33)19(26)9-15)29-12-21(34-2)18(10-22(29)30)17-8-14(25)5-4-13(17)11-27/h4-10,12,20H,3H2,1-2H3,(H,28,31)(H,32,33)
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Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


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More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM246179
PNG
(US9434690, 84 | US9434690, 85 | US9434690, 86)
Show SMILES COc1cn(C(C[C@H]2CCCO2)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C27H24ClN3O6/c1-36-24-15-31(25(32)13-22(24)21-11-18(28)7-4-17(21)14-29)23(12-20-3-2-10-37-20)26(33)30-19-8-5-16(6-9-19)27(34)35/h4-9,11,13,15,20,23H,2-3,10,12H2,1H3,(H,30,33)(H,34,35)/t20-,23?/m1/s1
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Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


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More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM246189
PNG
(US9434690, 94 | US9434690, 95 | US9434690, 96)
Show SMILES COc1cn(C(CC2CCOCC2)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)22-13-20(29)5-2-19(22)15-30)24(12-17-8-10-38-11-9-17)27(34)31-21-6-3-18(4-7-21)28(35)36/h2-7,13-14,16-17,24H,8-12H2,1H3,(H,31,34)(H,35,36)
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Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


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More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM246246
PNG
(US9434690, 152 | US9434690, 153 | US9434690, 154)
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
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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Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


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


(Homo sapiens (human))
BDBM246234
PNG
(US9434690, 139)
Show SMILES CCC1(CC(C(=O)Nc2ccc(cc2)-c2noc(=O)[nH]2)n2cc(OC)c(cc2=O)-c2cc(Cl)ccc2C#N)COC1
Show InChI InChI=1S/C29H26ClN5O6/c1-3-29(15-40-16-29)12-23(27(37)32-20-8-5-17(6-9-20)26-33-28(38)41-34-26)35-14-24(39-2)22(11-25(35)36)21-10-19(30)7-4-18(21)13-31/h4-11,14,23H,3,12,15-16H2,1-2H3,(H,32,37)(H,33,34,38)
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Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


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


(Homo sapiens (human))
BDBM246287
PNG
(US9434690, 193)
Show SMILES CCC(C(=O)Nc1ccc(cc1)-c1nnc([nH]1)C(F)(F)C(F)(F)C(O)=O)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C28H21ClF4N6O5/c1-3-20(39-13-21(44-2)19(11-22(39)40)18-10-16(29)7-4-15(18)12-34)24(41)35-17-8-5-14(6-9-17)23-36-25(38-37-23)27(30,31)28(32,33)26(42)43/h4-11,13,20H,3H2,1-2H3,(H,35,41)(H,42,43)(H,36,37,38)
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Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


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


(Homo sapiens (human))
BDBM246267
PNG
(US9434690, 173)
Show SMILES COCCC(C(=O)Nc1ccc(cc1)C(O)=O)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1OC(F)F
Show InChI InChI=1S/C25H23ClF2N2O7/c1-35-10-9-19(23(32)29-16-6-3-14(4-7-16)24(33)34)30-13-21(36-2)18(12-22(30)31)17-11-15(26)5-8-20(17)37-25(27)28/h3-8,11-13,19,25H,9-10H2,1-2H3,(H,29,32)(H,33,34)
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Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


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


(Homo sapiens (human))
BDBM246227
PNG
(US9434690, 132 | US9434690, 133 | US9434690, 134 |...)
Show SMILES COc1cn(C(CC2CCC(O)CC2)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N
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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Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


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


(Homo sapiens (human))
BDBM246280
PNG
(US9434690, 186 | US9434690, 187)
Show SMILES CCC(C(=O)Nc1ccc(cc1)-c1nsc(=O)[nH]1)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C25H20ClN5O4S/c1-3-20(24(33)28-17-8-5-14(6-9-17)23-29-25(34)36-30-23)31-13-21(35-2)19(11-22(31)32)18-10-16(26)7-4-15(18)12-27/h4-11,13,20H,3H2,1-2H3,(H,28,33)(H,29,30,34)
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Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


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


(Homo sapiens (human))
BDBM246182
PNG
(US9434690, 87 | US9434690, 88 | US9434690, 89)
Show SMILES COc1cn(C(C[C@@H]2CCCO2)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C27H24ClN3O6/c1-36-24-15-31(25(32)13-22(24)21-11-18(28)7-4-17(21)14-29)23(12-20-3-2-10-37-20)26(33)30-19-8-5-16(6-9-19)27(34)35/h4-9,11,13,15,20,23H,2-3,10,12H2,1H3,(H,30,33)(H,34,35)/t20-,23?/m0/s1
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Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


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


(Homo sapiens (human))
BDBM246296
PNG
(US9434690, 202)
Show SMILES OC(=O)c1ccc(NC(=O)C(C[C@@H]2CCCCO2)n2cc(Cl)c(cc2=O)-c2cc(Cl)ccc2C#N)cc1
Show InChI InChI=1S/C27H23Cl2N3O5/c28-18-7-4-17(14-30)21(11-18)22-13-25(33)32(15-23(22)29)24(12-20-3-1-2-10-37-20)26(34)31-19-8-5-16(6-9-19)27(35)36/h4-9,11,13,15,20,24H,1-3,10,12H2,(H,31,34)(H,35,36)/t20-,24?/m0/s1
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Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


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


(Homo sapiens (human))
BDBM246286
PNG
(US9434690, 192)
Show SMILES CCC(C(=O)Nc1ccc(cc1)-c1nnc([nH]1)C(F)(F)C(F)(F)C(=O)OC)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C29H23ClF4N6O5/c1-4-21(40-14-22(44-2)20(12-23(40)41)19-11-17(30)8-5-16(19)13-35)25(42)36-18-9-6-15(7-10-18)24-37-26(39-38-24)28(31,32)29(33,34)27(43)45-3/h5-12,14,21H,4H2,1-3H3,(H,36,42)(H,37,38,39)
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Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


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


(Homo sapiens (human))
BDBM246272
PNG
(US9434690, 178 | US9434690, 179)
Show SMILES CCC(C(=O)Nc1ccc(C(O)=O)c(F)c1)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C24H19ClFN3O5/c1-3-20(23(31)28-15-6-7-16(24(32)33)19(26)9-15)29-12-21(34-2)18(10-22(29)30)17-8-14(25)5-4-13(17)11-27/h4-10,12,20H,3H2,1-2H3,(H,28,31)(H,32,33)
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Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


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


(Homo sapiens (human))
BDBM246208
PNG
(US9434690, 113 | US9434690, 114 | US9434690, 115)
Show SMILES COc1cn(C(CC2CC2(F)F)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C26H20ClF2N3O5/c1-37-22-13-32(23(33)10-20(22)19-9-17(27)5-2-15(19)12-30)21(8-16-11-26(16,28)29)24(34)31-18-6-3-14(4-7-18)25(35)36/h2-7,9-10,13,16,21H,8,11H2,1H3,(H,31,34)(H,35,36)
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Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


Citation and Details
More data for this
Ligand-Target Pair
Plasma kallikrein (KLKB1)


(Homo sapiens (Human))
BDBM246262
PNG
(US9434690, 168)
Show SMILES COCCC(C(=O)Nc1ccc2cc([nH]c2c1)C(O)=O)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C27H23ClN4O6/c1-37-8-7-23(26(34)30-18-6-4-15-9-22(27(35)36)31-21(15)11-18)32-14-24(38-2)20(12-25(32)33)19-10-17(28)5-3-16(19)13-29/h3-6,9-12,14,23,31H,7-8H2,1-2H3,(H,30,34)(H,35,36)
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Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


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More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM246185
PNG
(US9434690, 90 | US9434690, 91 | US9434690, 92 | US...)
Show SMILES COc1cn(C(CC2CCOC2)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C27H24ClN3O6/c1-36-24-14-31(25(32)12-22(24)21-11-19(28)5-2-18(21)13-29)23(10-16-8-9-37-15-16)26(33)30-20-6-3-17(4-7-20)27(34)35/h2-7,11-12,14,16,23H,8-10,15H2,1H3,(H,30,33)(H,34,35)
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Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


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More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM246174
PNG
(US9434690, 79 | US9434690, 80 | US9434690, 81)
Show SMILES CO[C@@H](C)CC(C(=O)Nc1ccc(cc1)C(O)=O)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N
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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Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


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


(Homo sapiens (human))
BDBM246271
PNG
(US9434690, 177)
Show SMILES COc1cn(C(C[C@H]2CCCCO2)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1OC(F)F
Show InChI InChI=1S/C28H27ClF2N2O7/c1-38-24-15-33(25(34)14-21(24)20-12-17(29)7-10-23(20)40-28(30)31)22(13-19-4-2-3-11-39-19)26(35)32-18-8-5-16(6-9-18)27(36)37/h5-10,12,14-15,19,22,28H,2-4,11,13H2,1H3,(H,32,35)(H,36,37)/t19-,22?/m1/s1
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Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


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More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM246164
PNG
(US9434690, 69)
Show SMILES CCC(C(=O)Nc1ccc(cc1)-c1cc(=O)[nH][nH]1)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C26H20ClN5O4/c1-3-22(26(35)29-18-8-5-15(6-9-18)21-12-24(33)31-30-21)32-14-23(36-2)20(11-25(32)34)19-10-17(27)7-4-16(19)13-28/h4-12,14,22H,3H2,1-2H3,(H,29,35)
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Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


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More data for this
Ligand-Target Pair
Plasma kallikrein (KLKB1)


(Homo sapiens (Human))
BDBM246257
PNG
(US9434690, 163)
Show SMILES COCCC(C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C25H20ClN5O5/c1-35-8-7-21(24(33)28-16-5-6-19-20(10-16)30-25(34)29-19)31-13-22(36-2)18(11-23(31)32)17-9-15(26)4-3-14(17)12-27/h3-6,9-11,13,21H,7-8H2,1-2H3,(H,28,33)
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Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


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


(Homo sapiens (human))
BDBM246220
PNG
(US9434690, 125 | US9434690, 141 | US9434690, 142 |...)
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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Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


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


(Homo sapiens (human))
BDBM246161
PNG
(US9434690, 140 | US9434690, 66 | US9434690, 67 | U...)
Show SMILES CCC(C(=O)Nc1ccc(cc1)C(O)=O)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C24H20ClN3O5/c1-3-20(23(30)27-17-8-5-14(6-9-17)24(31)32)28-13-21(33-2)19(11-22(28)29)18-10-16(25)7-4-15(18)12-26/h4-11,13,20H,3H2,1-2H3,(H,27,30)(H,31,32)
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Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


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


(Homo sapiens (human))
BDBM246153
PNG
(US9434690, 58)
Show SMILES COc1cn(C(C)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1[N+]([O-])=O
Show InChI InChI=1S/C22H18ClN3O7/c1-12(21(28)24-15-6-3-13(4-7-15)22(29)30)25-11-19(33-2)17(10-20(25)27)16-9-14(23)5-8-18(16)26(31)32/h3-12H,1-2H3,(H,24,28)(H,29,30)
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Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


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


(Homo sapiens (human))
BDBM246220
PNG
(US9434690, 125 | US9434690, 141 | US9434690, 142 |...)
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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Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


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


(Homo sapiens (human))
BDBM246262
PNG
(US9434690, 168)
Show SMILES COCCC(C(=O)Nc1ccc2cc([nH]c2c1)C(O)=O)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C27H23ClN4O6/c1-37-8-7-23(26(34)30-18-6-4-15-9-22(27(35)36)31-21(15)11-18)32-14-24(38-2)20(12-25(32)33)19-10-17(28)5-3-16(19)13-29/h3-6,9-12,14,23,31H,7-8H2,1-2H3,(H,30,34)(H,35,36)
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Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


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


(Homo sapiens (human))
BDBM246299
PNG
(US9434690, 205)
Show SMILES COCCC(C(=O)Nc1ccc(cc1)C(O)=O)n1cc(Cl)c(cc1=O)-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C24H19Cl2N3O5/c1-34-9-8-21(23(31)28-17-6-3-14(4-7-17)24(32)33)29-13-20(26)19(11-22(29)30)18-10-16(25)5-2-15(18)12-27/h2-7,10-11,13,21H,8-9H2,1H3,(H,28,31)(H,32,33)
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Bayer Pharma Aktiengesellschaft

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


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