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Patent code US10414731

Compile Data Set for Download or QSAR
Found 16 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
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Coagulation factor XI


(Homo sapiens (Human))
BDBM413461
PNG
(O-[4-({2-[4-(5-Chloro-2-cyanophenyl)-5-methoxy-2-o...)
Show SMILES COc1cn(C(C[C@@H]2CCCCO2)C(=O)Nc2ccc(cc2)C(=O)OC(C)[C@H](N)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C32H33ClN4O8/c1-18(29(35)31(40)41)45-32(42)19-7-10-22(11-8-19)36-30(39)26(14-23-5-3-4-12-44-23)37-17-27(43-2)25(15-28(37)38)24-13-21(33)9-6-20(24)16-34/h6-11,13,15,17-18,23,26,29H,3-5,12,14,35H2,1-2H3,(H,36,39)(H,40,41)/t18?,23-,26?,29-/m0/s1
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n/an/a 2n/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 US10414731 (2019)


BindingDB Entry DOI: 10.7270/Q23T9KMB
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM413470
PNG
((3S)-3-{[4-({2-[4-(5-Chloro-2-cyanophenyl)-5-metho...)
Show SMILES CCC(C(=O)Nc1ccc(cc1)C(=O)O[C@H]1CCN[C@@H]1C(O)=O)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C29H27ClN4O7/c1-3-22(34-15-24(40-2)21(13-25(34)35)20-12-18(30)7-4-17(20)14-31)27(36)33-19-8-5-16(6-9-19)29(39)41-23-10-11-32-26(23)28(37)38/h4-9,12-13,15,22-23,26,32H,3,10-11H2,1-2H3,(H,33,36)(H,37,38)/t22?,23-,26-/m0/s1
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n/an/a 14n/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 US10414731 (2019)


BindingDB Entry DOI: 10.7270/Q23T9KMB
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM413472
PNG
((2S)-3-{[4-({2-[4-(5-Chloro-2-cyanophenyl)-5-metho...)
Show SMILES CCC(C(=O)Nc1ccc(cc1)C(=O)OC[C@H](N1CCCC1)C(O)=O)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C31H31ClN4O7/c1-3-25(36-17-27(42-2)24(15-28(36)37)23-14-21(32)9-6-20(23)16-33)29(38)34-22-10-7-19(8-11-22)31(41)43-18-26(30(39)40)35-12-4-5-13-35/h6-11,14-15,17,25-26H,3-5,12-13,18H2,1-2H3,(H,34,38)(H,39,40)/t25?,26-/m0/s1
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n/an/a 26n/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 US10414731 (2019)


BindingDB Entry DOI: 10.7270/Q23T9KMB
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM413476
PNG
(2-(Pyrrolidin-1-yl)ethyl 4-({2-[4-(5-chloro-2-cyan...)
Show SMILES CCC(C(=O)Nc1ccc(cc1)C(=O)OCCN1CCCC1)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C30H31ClN4O5/c1-3-26(35-19-27(39-2)25(17-28(35)36)24-16-22(31)9-6-21(24)18-32)29(37)33-23-10-7-20(8-11-23)30(38)40-15-14-34-12-4-5-13-34/h6-11,16-17,19,26H,3-5,12-15H2,1-2H3,(H,33,37)
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n/an/a 33n/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 US10414731 (2019)


BindingDB Entry DOI: 10.7270/Q23T9KMB
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM413464
PNG
(O-[4-({2-[4-(5-Chloro-2-cyanophenyl)-5-methoxy-2-o...)
Show SMILES CCC(C(=O)Nc1ccc(cc1)C(=O)OC[C@H](N)C(O)=O)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C27H25ClN4O7/c1-3-22(25(34)31-18-8-5-15(6-9-18)27(37)39-14-21(30)26(35)36)32-13-23(38-2)20(11-24(32)33)19-10-17(28)7-4-16(19)12-29/h4-11,13,21-22H,3,14,30H2,1-2H3,(H,31,34)(H,35,36)/t21-,22?/m0/s1
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n/an/a 54n/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 US10414731 (2019)


BindingDB Entry DOI: 10.7270/Q23T9KMB
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM413462
PNG
(O-[4-({2-[4-(5-Chloro-2-cyanophenyl)-5-methoxy-2-o...)
Show SMILES CCC(C(=O)Nc1ccc(cc1)C(=O)OC(C)[C@H](N)C(O)=O)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C28H27ClN4O7/c1-4-22(26(35)32-19-9-6-16(7-10-19)28(38)40-15(2)25(31)27(36)37)33-14-23(39-3)21(12-24(33)34)20-11-18(29)8-5-17(20)13-30/h5-12,14-15,22,25H,4,31H2,1-3H3,(H,32,35)(H,36,37)/t15?,22?,25-/m0/s1
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n/an/a 54n/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 US10414731 (2019)


BindingDB Entry DOI: 10.7270/Q23T9KMB
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM413465
PNG
(O-[4-({2-[4-(5-Chloro-2-cyanophenyl)-5-methoxy-2-o...)
Show SMILES CCC(C(=O)Nc1ccc(cc1)C(=O)OC[C@H](NC(=O)CN1CCCC1)C(O)=O)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C33H34ClN5O8/c1-3-27(39-17-28(46-2)25(15-30(39)41)24-14-22(34)9-6-21(24)16-35)31(42)36-23-10-7-20(8-11-23)33(45)47-19-26(32(43)44)37-29(40)18-38-12-4-5-13-38/h6-11,14-15,17,26-27H,3-5,12-13,18-19H2,1-2H3,(H,36,42)(H,37,40)(H,43,44)/t26-,27?/m0/s1
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n/an/a 60n/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 US10414731 (2019)


BindingDB Entry DOI: 10.7270/Q23T9KMB
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM413469
PNG
(N,N-Dimethyl-L-valyl-O-[4-({2-[4-(5-chloro-2-cyano...)
Show SMILES CCC(C(=O)Nc1ccc(cc1)C(=O)OC[C@H](NC(=O)[C@H](C(C)C)N(C)C)C(O)=O)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C34H38ClN5O8/c1-7-27(40-17-28(47-6)25(15-29(40)41)24-14-22(35)11-8-21(24)16-36)31(42)37-23-12-9-20(10-13-23)34(46)48-18-26(33(44)45)38-32(43)30(19(2)3)39(4)5/h8-15,17,19,26-27,30H,7,18H2,1-6H3,(H,37,42)(H,38,43)(H,44,45)/t26-,27?,30-/m0/s1
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n/an/a 63n/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 US10414731 (2019)


BindingDB Entry DOI: 10.7270/Q23T9KMB
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM413466
PNG
(Prolyl-O-[4-({2-[4-(5-chloro-2-cyanophenyl)-5-meth...)
Show SMILES CCC(C(=O)Nc1ccc(cc1)C(=O)OC[C@H](NC(=O)C1CCCN1)C(O)=O)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C32H32ClN5O8/c1-3-26(38-16-27(45-2)23(14-28(38)39)22-13-20(33)9-6-19(22)15-34)30(41)36-21-10-7-18(8-11-21)32(44)46-17-25(31(42)43)37-29(40)24-5-4-12-35-24/h6-11,13-14,16,24-26,35H,3-5,12,17H2,1-2H3,(H,36,41)(H,37,40)(H,42,43)/t24?,25-,26?/m0/s1
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n/an/a 65n/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 US10414731 (2019)


BindingDB Entry DOI: 10.7270/Q23T9KMB
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM413463
PNG
(O-[4-({2-[4-(5-Chloro-2-cyanophenyl)-5-methoxy-2-o...)
Show SMILES CCC(C(=O)Nc1ccc(cc1)C(=O)OC[C@](C)(N)C(O)=O)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C28H27ClN4O7/c1-4-22(25(35)32-19-9-6-16(7-10-19)26(36)40-15-28(2,31)27(37)38)33-14-23(39-3)21(12-24(33)34)20-11-18(29)8-5-17(20)13-30/h5-12,14,22H,4,15,31H2,1-3H3,(H,32,35)(H,37,38)/t22?,28-/m0/s1
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n/an/a 82n/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 US10414731 (2019)


BindingDB Entry DOI: 10.7270/Q23T9KMB
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM413467
PNG
(O-[4-({2-[4-(5-Chloro-2-cyanophenyl)-5-methoxy-2-o...)
Show SMILES CCC(C(=O)Nc1ccc(cc1)C(=O)OC[C@H](NC(=O)C1CCCCN1C)C(O)=O)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C34H36ClN5O8/c1-4-27(40-18-29(47-3)25(16-30(40)41)24-15-22(35)11-8-21(24)17-36)31(42)37-23-12-9-20(10-13-23)34(46)48-19-26(33(44)45)38-32(43)28-7-5-6-14-39(28)2/h8-13,15-16,18,26-28H,4-7,14,19H2,1-3H3,(H,37,42)(H,38,43)(H,44,45)/t26-,27?,28?/m0/s1
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n/an/a 91n/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 US10414731 (2019)


BindingDB Entry DOI: 10.7270/Q23T9KMB
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM413468
PNG
(O-[4-({2-[4-(5-Chloro-2-cyanophenyl)-5-methoxy-2-o...)
Show SMILES CCC(C(=O)Nc1ccc(cc1)C(=O)OC[C@H](NC(=O)C1(CC1)N(C)C)C(O)=O)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C33H34ClN5O8/c1-5-26(39-17-27(46-4)24(15-28(39)40)23-14-21(34)9-6-20(23)16-35)29(41)36-22-10-7-19(8-11-22)31(44)47-18-25(30(42)43)37-32(45)33(12-13-33)38(2)3/h6-11,14-15,17,25-26H,5,12-13,18H2,1-4H3,(H,36,41)(H,37,45)(H,42,43)/t25-,26?/m0/s1
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n/an/a 110n/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 US10414731 (2019)


BindingDB Entry DOI: 10.7270/Q23T9KMB
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM413474
PNG
(2-(4-Methylpiperazin-1-yl)ethyl 4-({2-[4-(5-chloro...)
Show SMILES CCC(C(=O)Nc1ccc(cc1)C(=O)OCCN1CCN(C)CC1)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C31H34ClN5O5/c1-4-27(37-20-28(41-3)26(18-29(37)38)25-17-23(32)8-5-22(25)19-33)30(39)34-24-9-6-21(7-10-24)31(40)42-16-15-36-13-11-35(2)12-14-36/h5-10,17-18,20,27H,4,11-16H2,1-3H3,(H,34,39)
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n/an/a 120n/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 US10414731 (2019)


BindingDB Entry DOI: 10.7270/Q23T9KMB
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM413473
PNG
(1-Methylpiperidin-4-yl 4-({2-[4-(5-chloro-2-cyanop...)
Show SMILES CCC(C(=O)Nc1ccc(cc1)C(=O)OC1CCN(C)CC1)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C30H31ClN4O5/c1-4-26(35-18-27(39-3)25(16-28(35)36)24-15-21(31)8-5-20(24)17-32)29(37)33-22-9-6-19(7-10-22)30(38)40-23-11-13-34(2)14-12-23/h5-10,15-16,18,23,26H,4,11-14H2,1-3H3,(H,33,37)
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n/an/a 230n/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 US10414731 (2019)


BindingDB Entry DOI: 10.7270/Q23T9KMB
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM413475
PNG
(2-(Piperidin-4-yl)ethyl 4-({2-[4-(5-chloro-2-cyano...)
Show SMILES CCC(C(=O)Nc1ccc(cc1)C(=O)OCCC1CCNCC1)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C31H33ClN4O5/c1-3-27(36-19-28(40-2)26(17-29(36)37)25-16-23(32)7-4-22(25)18-33)30(38)35-24-8-5-21(6-9-24)31(39)41-15-12-20-10-13-34-14-11-20/h4-9,16-17,19-20,27,34H,3,10-15H2,1-2H3,(H,35,38)
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n/an/a 230n/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 US10414731 (2019)


BindingDB Entry DOI: 10.7270/Q23T9KMB
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM413471
PNG
((4R)-4-{[4-({2-[4-(5-Chloro-2-cyanophenyl)-5-metho...)
Show SMILES CCC(C(=O)Nc1ccc(cc1)C(=O)O[C@H]1CN[C@H](C1)C(O)=O)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1C#N
Show InChI InChI=1S/C29H27ClN4O7/c1-3-24(34-15-25(40-2)22(12-26(34)35)21-10-18(30)7-4-17(21)13-31)27(36)33-19-8-5-16(6-9-19)29(39)41-20-11-23(28(37)38)32-14-20/h4-10,12,15,20,23-24,32H,3,11,14H2,1-2H3,(H,33,36)(H,37,38)/t20-,23-,24?/m1/s1
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n/an/a 260n/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 US10414731 (2019)


BindingDB Entry DOI: 10.7270/Q23T9KMB
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%