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Patent code US10100030

Compile Data Set for Download or QSAR
Found 25 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
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM292016
PNG
(US10100030, Example 11)
Show SMILES C[C@H](C1CCN(CC1)c1cc(-c2ccc(F)cc2C)c(N(C)C(=O)C(C)(C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(n1)C#N)C(O)=O
Show InChI InChI=1S/C34H33F7N4O3/c1-18-12-24(35)6-7-25(18)26-16-28(45-10-8-20(9-11-45)19(2)30(46)47)43-27(17-42)29(26)44(5)31(48)32(3,4)21-13-22(33(36,37)38)15-23(14-21)34(39,40)41/h6-7,12-16,19-20H,8-11H2,1-5H3,(H,46,47)/t19-/m1/s1
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US Patent
n/an/a 1.32n/an/an/an/a7.460



KISSEI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 uL/well. DMSO solutions of a ...


US Patent US10100030 (2018)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM292006
PNG
(US10100030, Example 1)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)N1CCC(CC(O)=O)CC1
Show InChI InChI=1S/C32H32F7N3O3/c1-18-11-23(33)5-6-24(18)25-16-27(42-9-7-19(8-10-42)12-28(43)44)40-17-26(25)41(4)29(45)30(2,3)20-13-21(31(34,35)36)15-22(14-20)32(37,38)39/h5-6,11,13-17,19H,7-10,12H2,1-4H3,(H,43,44)
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US Patent
n/an/a 2.11n/an/an/an/a7.460



KISSEI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 uL/well. DMSO solutions of a ...


US Patent US10100030 (2018)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM292013
PNG
(US10100030, Example 8)
Show SMILES CC(C1CCN(CC1)c1cc(-c2ccc(F)cc2C)c(N(C)C(=O)C(C)(C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(n1)C#N)C(O)=O
Show InChI InChI=1S/C34H33F7N4O3/c1-18-12-24(35)6-7-25(18)26-16-28(45-10-8-20(9-11-45)19(2)30(46)47)43-27(17-42)29(26)44(5)31(48)32(3,4)21-13-22(33(36,37)38)15-23(14-21)34(39,40)41/h6-7,12-16,19-20H,8-11H2,1-5H3,(H,46,47)
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n/an/a 2.25n/an/an/an/a7.460



KISSEI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 uL/well. DMSO solutions of a ...


US Patent US10100030 (2018)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM292007
PNG
(US10100030, Example 2)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccccc1C)N1CCC(CC(O)=O)CC1
Show InChI InChI=1S/C32H33F6N3O3/c1-19-7-5-6-8-24(19)25-17-27(41-11-9-20(10-12-41)13-28(42)43)39-18-26(25)40(4)29(44)30(2,3)21-14-22(31(33,34)35)16-23(15-21)32(36,37)38/h5-8,14-18,20H,9-13H2,1-4H3,(H,42,43)
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US Patent
n/an/a 2.53n/an/an/an/a7.460



KISSEI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 uL/well. DMSO solutions of a ...


US Patent US10100030 (2018)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM292011
PNG
(US10100030, Example 6)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1c(nc(cc1-c1ccc(F)cc1C)N1CCC(CC(O)=O)CC1)C#N
Show InChI InChI=1S/C33H31F7N4O3/c1-18-11-23(34)5-6-24(18)25-16-27(44-9-7-19(8-10-44)12-28(45)46)42-26(17-41)29(25)43(4)30(47)31(2,3)20-13-21(32(35,36)37)15-22(14-20)33(38,39)40/h5-6,11,13-16,19H,7-10,12H2,1-4H3,(H,45,46)
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n/an/a 2.60n/an/an/an/a7.460



KISSEI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 uL/well. DMSO solutions of a ...


US Patent US10100030 (2018)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM292014
PNG
(US10100030, Example 9)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)N1CCC(C)(CC(O)=O)CC1
Show InChI InChI=1S/C33H34F7N3O3/c1-19-12-23(34)6-7-24(19)25-16-27(43-10-8-31(4,9-11-43)17-28(44)45)41-18-26(25)42(5)29(46)30(2,3)20-13-21(32(35,36)37)15-22(14-20)33(38,39)40/h6-7,12-16,18H,8-11,17H2,1-5H3,(H,44,45)
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n/an/a 2.83n/an/an/an/a7.460



KISSEI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 uL/well. DMSO solutions of a ...


US Patent US10100030 (2018)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM292010
PNG
(US10100030, Example 5)
Show SMILES COC1CN(CCC1CC(O)=O)c1cc(c(cn1)N(C)C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)-c1ccc(F)cc1C
Show InChI InChI=1S/C33H34F7N3O4/c1-18-10-23(34)6-7-24(18)25-15-28(43-9-8-19(11-29(44)45)27(17-43)47-5)41-16-26(25)42(4)30(46)31(2,3)20-12-21(32(35,36)37)14-22(13-20)33(38,39)40/h6-7,10,12-16,19,27H,8-9,11,17H2,1-5H3,(H,44,45)
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n/an/a 3.29n/an/an/an/a7.460



KISSEI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 uL/well. DMSO solutions of a ...


US Patent US10100030 (2018)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM292015
PNG
(US10100030, Example 10)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1c(nc(cc1-c1ccc(F)cc1C)N1CCC(C)(CC(O)=O)CC1)C#N
Show InChI InChI=1S/C34H33F7N4O3/c1-19-12-23(35)6-7-24(19)25-16-27(45-10-8-32(4,9-11-45)17-28(46)47)43-26(18-42)29(25)44(5)30(48)31(2,3)20-13-21(33(36,37)38)15-22(14-20)34(39,40)41/h6-7,12-16H,8-11,17H2,1-5H3,(H,46,47)
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n/an/a 3.32n/an/an/an/a7.460



KISSEI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 uL/well. DMSO solutions of a ...


US Patent US10100030 (2018)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM292009
PNG
(US10100030, Example 4)
Show SMILES CC1CN(CCC1CC(O)=O)c1cc(c(cn1)N(C)C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)-c1ccc(F)cc1C
Show InChI InChI=1S/C33H34F7N3O3/c1-18-10-24(34)6-7-25(18)26-15-28(43-9-8-20(11-29(44)45)19(2)17-43)41-16-27(26)42(5)30(46)31(3,4)21-12-22(32(35,36)37)14-23(13-21)33(38,39)40/h6-7,10,12-16,19-20H,8-9,11,17H2,1-5H3,(H,44,45)
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n/an/a 3.54n/an/an/an/a7.460



KISSEI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 uL/well. DMSO solutions of a ...


US Patent US10100030 (2018)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM292008
PNG
(US10100030, Example 3)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)N1CCC(CC(O)=O)C(C)(C)C1
Show InChI InChI=1S/C34H36F7N3O3/c1-19-11-24(35)7-8-25(19)26-16-28(44-10-9-20(15-29(45)46)31(2,3)18-44)42-17-27(26)43(6)30(47)32(4,5)21-12-22(33(36,37)38)14-23(13-21)34(39,40)41/h7-8,11-14,16-17,20H,9-10,15,18H2,1-6H3,(H,45,46)
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n/an/a 4.61n/an/an/an/a7.460



KISSEI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 uL/well. DMSO solutions of a ...


US Patent US10100030 (2018)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM292012
PNG
(US10100030, Example 7)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)N1CCC(CC1)C(C)(C)C(O)=O
Show InChI InChI=1S/C34H36F7N3O3/c1-19-13-24(35)7-8-25(19)26-17-28(44-11-9-20(10-12-44)32(4,5)30(46)47)42-18-27(26)43(6)29(45)31(2,3)21-14-22(33(36,37)38)16-23(15-21)34(39,40)41/h7-8,13-18,20H,9-12H2,1-6H3,(H,46,47)
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n/an/a 4.65n/an/an/an/a7.460



KISSEI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 uL/well. DMSO solutions of a ...


US Patent US10100030 (2018)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM292017
PNG
(US10100030, Example 12)
Show SMILES C[C@@H](C1CCN(CC1)c1cc(-c2ccc(F)cc2C)c(N(C)C(=O)C(C)(C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(n1)C#N)C(O)=O
Show InChI InChI=1S/C34H33F7N4O3/c1-18-12-24(35)6-7-25(18)26-16-28(45-10-8-20(9-11-45)19(2)30(46)47)43-27(17-42)29(26)44(5)31(48)32(3,4)21-13-22(33(36,37)38)15-23(14-21)34(39,40)41/h6-7,12-16,19-20H,8-11H2,1-5H3,(H,46,47)/t19-/m0/s1
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n/an/a 7.44n/an/an/an/a7.460



KISSEI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 uL/well. DMSO solutions of a ...


US Patent US10100030 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50220136
PNG
(3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(...)
Show SMILES C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1
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Patents


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US Patent
n/an/a 20n/an/an/an/a7.425



KISSEI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a ...


US Patent US10100030 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM292013
PNG
(US10100030, Example 8)
Show SMILES CC(C1CCN(CC1)c1cc(-c2ccc(F)cc2C)c(N(C)C(=O)C(C)(C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(n1)C#N)C(O)=O
Show InChI InChI=1S/C34H33F7N4O3/c1-18-12-24(35)6-7-25(18)26-16-28(45-10-8-20(9-11-45)19(2)30(46)47)43-27(17-42)29(26)44(5)31(48)32(3,4)21-13-22(33(36,37)38)15-23(14-21)34(39,40)41/h6-7,12-16,19-20H,8-11H2,1-5H3,(H,46,47)
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n/an/a 1.40E+3n/an/an/an/a7.425



KISSEI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a ...


US Patent US10100030 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM292011
PNG
(US10100030, Example 6)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1c(nc(cc1-c1ccc(F)cc1C)N1CCC(CC(O)=O)CC1)C#N
Show InChI InChI=1S/C33H31F7N4O3/c1-18-11-23(34)5-6-24(18)25-16-27(44-9-7-19(8-10-44)12-28(45)46)42-26(17-41)29(25)43(4)30(47)31(2,3)20-13-21(32(35,36)37)15-22(14-20)33(38,39)40/h5-6,11,13-16,19H,7-10,12H2,1-4H3,(H,45,46)
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n/an/a 2.60E+3n/an/an/an/a7.425



KISSEI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a ...


US Patent US10100030 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM292008
PNG
(US10100030, Example 3)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)N1CCC(CC(O)=O)C(C)(C)C1
Show InChI InChI=1S/C34H36F7N3O3/c1-19-11-24(35)7-8-25(19)26-16-28(44-10-9-20(15-29(45)46)31(2,3)18-44)42-17-27(26)43(6)30(47)32(4,5)21-12-22(33(36,37)38)14-23(13-21)34(39,40)41/h7-8,11-14,16-17,20H,9-10,15,18H2,1-6H3,(H,45,46)
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n/an/a 3.70E+3n/an/an/an/a7.425



KISSEI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a ...


US Patent US10100030 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM292015
PNG
(US10100030, Example 10)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1c(nc(cc1-c1ccc(F)cc1C)N1CCC(C)(CC(O)=O)CC1)C#N
Show InChI InChI=1S/C34H33F7N4O3/c1-19-12-23(35)6-7-24(19)25-16-27(45-10-8-32(4,9-11-45)17-28(46)47)43-26(18-42)29(25)44(5)30(48)31(2,3)20-13-21(33(36,37)38)15-22(14-20)34(39,40)41/h6-7,12-16H,8-11,17H2,1-5H3,(H,46,47)
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n/an/a 3.80E+3n/an/an/an/a7.425



KISSEI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a ...


US Patent US10100030 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM292012
PNG
(US10100030, Example 7)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)N1CCC(CC1)C(C)(C)C(O)=O
Show InChI InChI=1S/C34H36F7N3O3/c1-19-13-24(35)7-8-25(19)26-17-28(44-11-9-20(10-12-44)32(4,5)30(46)47)42-18-27(26)43(6)29(45)31(2,3)21-14-22(33(36,37)38)16-23(15-21)34(39,40)41/h7-8,13-18,20H,9-12H2,1-6H3,(H,46,47)
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n/an/a 4.10E+3n/an/an/an/a7.425



KISSEI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a ...


US Patent US10100030 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM292017
PNG
(US10100030, Example 12)
Show SMILES C[C@@H](C1CCN(CC1)c1cc(-c2ccc(F)cc2C)c(N(C)C(=O)C(C)(C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(n1)C#N)C(O)=O
Show InChI InChI=1S/C34H33F7N4O3/c1-18-12-24(35)6-7-25(18)26-16-28(45-10-8-20(9-11-45)19(2)30(46)47)43-27(17-42)29(26)44(5)31(48)32(3,4)21-13-22(33(36,37)38)15-23(14-21)34(39,40)41/h6-7,12-16,19-20H,8-11H2,1-5H3,(H,46,47)/t19-/m0/s1
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n/an/a 4.60E+3n/an/an/an/a7.425



KISSEI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a ...


US Patent US10100030 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM292009
PNG
(US10100030, Example 4)
Show SMILES CC1CN(CCC1CC(O)=O)c1cc(c(cn1)N(C)C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)-c1ccc(F)cc1C
Show InChI InChI=1S/C33H34F7N3O3/c1-18-10-24(34)6-7-25(18)26-15-28(43-9-8-20(11-29(44)45)19(2)17-43)41-16-27(26)42(5)30(46)31(3,4)21-12-22(32(35,36)37)14-23(13-21)33(38,39)40/h6-7,10,12-16,19-20H,8-9,11,17H2,1-5H3,(H,44,45)
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n/an/a 4.80E+3n/an/an/an/a7.425



KISSEI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a ...


US Patent US10100030 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM292016
PNG
(US10100030, Example 11)
Show SMILES C[C@H](C1CCN(CC1)c1cc(-c2ccc(F)cc2C)c(N(C)C(=O)C(C)(C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(n1)C#N)C(O)=O
Show InChI InChI=1S/C34H33F7N4O3/c1-18-12-24(35)6-7-25(18)26-16-28(45-10-8-20(9-11-45)19(2)30(46)47)43-27(17-42)29(26)44(5)31(48)32(3,4)21-13-22(33(36,37)38)15-23(14-21)34(39,40)41/h6-7,12-16,19-20H,8-11H2,1-5H3,(H,46,47)/t19-/m1/s1
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n/an/a 4.90E+3n/an/an/an/a7.425



KISSEI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a ...


US Patent US10100030 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM292010
PNG
(US10100030, Example 5)
Show SMILES COC1CN(CCC1CC(O)=O)c1cc(c(cn1)N(C)C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)-c1ccc(F)cc1C
Show InChI InChI=1S/C33H34F7N3O4/c1-18-10-23(34)6-7-24(18)25-15-28(43-9-8-19(11-29(44)45)27(17-43)47-5)41-16-26(25)42(4)30(46)31(2,3)20-12-21(32(35,36)37)14-22(13-20)33(38,39)40/h6-7,10,12-16,19,27H,8-9,11,17H2,1-5H3,(H,44,45)
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n/an/a 5.50E+3n/an/an/an/a7.425



KISSEI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a ...


US Patent US10100030 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM292006
PNG
(US10100030, Example 1)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)N1CCC(CC(O)=O)CC1
Show InChI InChI=1S/C32H32F7N3O3/c1-18-11-23(33)5-6-24(18)25-16-27(42-9-7-19(8-10-42)12-28(43)44)40-17-26(25)41(4)29(45)30(2,3)20-13-21(31(34,35)36)15-22(14-20)32(37,38)39/h5-6,11,13-17,19H,7-10,12H2,1-4H3,(H,43,44)
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n/an/a 6.20E+3n/an/an/an/a7.425



KISSEI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a ...


US Patent US10100030 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM292014
PNG
(US10100030, Example 9)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)N1CCC(C)(CC(O)=O)CC1
Show InChI InChI=1S/C33H34F7N3O3/c1-19-12-23(34)6-7-24(19)25-16-27(43-10-8-31(4,9-11-43)17-28(44)45)41-18-26(25)42(5)29(46)30(2,3)20-13-21(32(35,36)37)15-22(14-20)33(38,39)40/h6-7,12-16,18H,8-11,17H2,1-5H3,(H,44,45)
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n/an/a 6.30E+3n/an/an/an/a7.425



KISSEI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a ...


US Patent US10100030 (2018)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM292007
PNG
(US10100030, Example 2)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccccc1C)N1CCC(CC(O)=O)CC1
Show InChI InChI=1S/C32H33F6N3O3/c1-19-7-5-6-8-24(19)25-17-27(41-11-9-20(10-12-41)13-28(42)43)39-18-26(25)40(4)29(44)30(2,3)21-14-22(31(33,34)35)16-23(15-21)32(36,37)38/h5-8,14-18,20H,9-13H2,1-4H3,(H,42,43)
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n/an/a 1.30E+4n/an/an/an/a7.425



KISSEI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
A dimethyl sulfoxide (DMSO) solution of a test compound with a concentration 1000 times higher than the evaluation concentration was prepared, and a ...


US Patent US10100030 (2018)

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