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Patent code US8507535

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
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM100778
PNG
(US8507535, 17)
Show SMILES C[C@]1(COc2ccc(Cl)cn2)CN(C[C@@H]1c1ccc(Cl)cc1)C(=O)C1CCN(CC1)c1ccc(cc1)C#N |r|
Show InChI InChI=1S/C30H30Cl2N4O2/c1-30(20-38-28-11-8-25(32)17-34-28)19-36(18-27(30)22-4-6-24(31)7-5-22)29(37)23-12-14-35(15-13-23)26-9-2-21(16-33)3-10-26/h2-11,17,23,27H,12-15,18-20H2,1H3/t27-,30-/m1/s1
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US Patent
2.30n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Competition binding assay using hNK3 receptor.


US Patent US8507535 (2013)


BindingDB Entry DOI: 10.7270/Q27H1H67
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM100777
PNG
(US8507535, 16)
Show SMILES C[C@]1(COc2ccc(Cl)cn2)CN(C[C@@H]1c1ccc(Cl)cc1)C(=O)C1CCN(CC1)c1ccc(cn1)C#N |r|
Show InChI InChI=1S/C29H29Cl2N5O2/c1-29(19-38-27-9-7-24(31)16-34-27)18-36(17-25(29)21-3-5-23(30)6-4-21)28(37)22-10-12-35(13-11-22)26-8-2-20(14-32)15-33-26/h2-9,15-16,22,25H,10-13,17-19H2,1H3/t25-,29-/m1/s1
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3.70n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Competition binding assay using hNK3 receptor.


US Patent US8507535 (2013)


BindingDB Entry DOI: 10.7270/Q27H1H67
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM100768
PNG
(US8507535, 7)
Show SMILES Cc1noc(n1)-c1ccc(cc1)C(=O)N1C[C@H](c2ccc(Cl)cc2)[C@@](C)(COc2ccc(Cl)cn2)C1 |r|
Show InChI InChI=1S/C27H24Cl2N4O3/c1-17-31-25(36-32-17)19-3-5-20(6-4-19)26(34)33-14-23(18-7-9-21(28)10-8-18)27(2,15-33)16-35-24-12-11-22(29)13-30-24/h3-13,23H,14-16H2,1-2H3/t23-,27-/m1/s1
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4.30n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Competition binding assay using hNK3 receptor.


US Patent US8507535 (2013)


BindingDB Entry DOI: 10.7270/Q27H1H67
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM100786
PNG
(US8507535, 25)
Show SMILES C[C@]1(COc2ccc(Cl)cn2)CN(C[C@@H]1c1ccc(Cl)cc1)C(=O)C1CCN(CC1)c1ccc(nc1)C#N |r|
Show InChI InChI=1S/C29H29Cl2N5O2/c1-29(19-38-27-9-6-23(31)15-34-27)18-36(17-26(29)20-2-4-22(30)5-3-20)28(37)21-10-12-35(13-11-21)25-8-7-24(14-32)33-16-25/h2-9,15-16,21,26H,10-13,17-19H2,1H3/t26-,29-/m1/s1
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4.40n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Competition binding assay using hNK3 receptor.


US Patent US8507535 (2013)


BindingDB Entry DOI: 10.7270/Q27H1H67
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM100779
PNG
(US8507535, 18)
Show SMILES CC(=O)c1ccc(nc1)N1CCC(CC1)C(=O)N1C[C@H](c2ccc(Cl)cc2)[C@@](C)(COc2ccc(Cl)cn2)C1 |r|
Show InChI InChI=1S/C30H32Cl2N4O3/c1-20(37)23-5-9-27(33-15-23)35-13-11-22(12-14-35)29(38)36-17-26(21-3-6-24(31)7-4-21)30(2,18-36)19-39-28-10-8-25(32)16-34-28/h3-10,15-16,22,26H,11-14,17-19H2,1-2H3/t26-,30-/m1/s1
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5.90n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Competition binding assay using hNK3 receptor.


US Patent US8507535 (2013)


BindingDB Entry DOI: 10.7270/Q27H1H67
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM100764
PNG
(US8507535, 3)
Show SMILES CC1(CC1)C(=O)N1CCN(CC1)C(=O)N1C[C@H](c2ccc(Cl)cc2)[C@@](C)(COc2ccc(Cl)cn2)C1 |r|
Show InChI InChI=1S/C27H32Cl2N4O3/c1-26(9-10-26)24(34)31-11-13-32(14-12-31)25(35)33-16-22(19-3-5-20(28)6-4-19)27(2,17-33)18-36-23-8-7-21(29)15-30-23/h3-8,15,22H,9-14,16-18H2,1-2H3/t22-,27-/m1/s1
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7.20n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Competition binding assay using hNK3 receptor.


US Patent US8507535 (2013)


BindingDB Entry DOI: 10.7270/Q27H1H67
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM100774
PNG
(US8507535, 13)
Show SMILES CC(C)C(=O)N1CCC(CC1)C(=O)N1C[C@H](c2ccc(Cl)cc2)[C@@](C)(COc2ccc(Cl)cn2)C1 |r|
Show InChI InChI=1S/C27H33Cl2N3O3/c1-18(2)25(33)31-12-10-20(11-13-31)26(34)32-15-23(19-4-6-21(28)7-5-19)27(3,16-32)17-35-24-9-8-22(29)14-30-24/h4-9,14,18,20,23H,10-13,15-17H2,1-3H3/t23-,27-/m1/s1
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8.70n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Competition binding assay using hNK3 receptor.


US Patent US8507535 (2013)


BindingDB Entry DOI: 10.7270/Q27H1H67
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM100772
PNG
(US8507535, 11)
Show SMILES CC(=O)N1CCC(CC1)C(=O)N1C[C@H](c2ccc(Cl)cc2)[C@@](C)(COc2ccc(Cl)cn2)C1 |r|
Show InChI InChI=1S/C25H29Cl2N3O3/c1-17(31)29-11-9-19(10-12-29)24(32)30-14-22(18-3-5-20(26)6-4-18)25(2,15-30)16-33-23-8-7-21(27)13-28-23/h3-8,13,19,22H,9-12,14-16H2,1-2H3/t22-,25-/m1/s1
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10.6n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Competition binding assay using hNK3 receptor.


US Patent US8507535 (2013)


BindingDB Entry DOI: 10.7270/Q27H1H67
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM100780
PNG
(US8507535, 19)
Show SMILES C[C@]1(COc2ccc(Cl)cn2)CN(C[C@@H]1c1ccc(Cl)cc1)C(=O)C1CCN(CC1)c1ccc(F)cn1 |r|
Show InChI InChI=1S/C28H29Cl2FN4O2/c1-28(18-37-26-9-6-22(30)14-33-26)17-35(16-24(28)19-2-4-21(29)5-3-19)27(36)20-10-12-34(13-11-20)25-8-7-23(31)15-32-25/h2-9,14-15,20,24H,10-13,16-18H2,1H3/t24-,28-/m1/s1
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11.2n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Competition binding assay using hNK3 receptor.


US Patent US8507535 (2013)


BindingDB Entry DOI: 10.7270/Q27H1H67
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM100787
PNG
(US8507535, 26)
Show SMILES COc1ccc(nn1)N1CCC(CC1)C(=O)N1C[C@H](c2ccc(Cl)cc2)[C@@](C)(COc2ccc(Cl)cn2)C1 |r|
Show InChI InChI=1S/C28H31Cl2N5O3/c1-28(18-38-25-9-7-22(30)15-31-25)17-35(16-23(28)19-3-5-21(29)6-4-19)27(36)20-11-13-34(14-12-20)24-8-10-26(37-2)33-32-24/h3-10,15,20,23H,11-14,16-18H2,1-2H3/t23-,28-/m1/s1
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11.4n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Competition binding assay using hNK3 receptor.


US Patent US8507535 (2013)


BindingDB Entry DOI: 10.7270/Q27H1H67
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM100775
PNG
(US8507535, 14)
Show SMILES C[C@]1(COc2ccc(Cl)cn2)CN(C[C@@H]1c1ccc(Cl)cc1)C(=O)C1CCN(CC1)C1CCCCC1 |r|
Show InChI InChI=1S/C29H37Cl2N3O2/c1-29(20-36-27-12-11-24(31)17-32-27)19-34(18-26(29)21-7-9-23(30)10-8-21)28(35)22-13-15-33(16-14-22)25-5-3-2-4-6-25/h7-12,17,22,25-26H,2-6,13-16,18-20H2,1H3/t26-,29-/m1/s1
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15n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Competition binding assay using hNK3 receptor.


US Patent US8507535 (2013)


BindingDB Entry DOI: 10.7270/Q27H1H67
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM100776
PNG
(US8507535, 15)
Show SMILES Cc1ccc(nc1)N1CCC(CC1)C(=O)N1C[C@H](c2ccc(Cl)cc2)[C@@](C)(COc2ccc(Cl)cn2)C1 |r|
Show InChI InChI=1S/C29H32Cl2N4O2/c1-20-3-9-26(32-15-20)34-13-11-22(12-14-34)28(36)35-17-25(21-4-6-23(30)7-5-21)29(2,18-35)19-37-27-10-8-24(31)16-33-27/h3-10,15-16,22,25H,11-14,17-19H2,1-2H3/t25-,29-/m1/s1
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15n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Competition binding assay using hNK3 receptor.


US Patent US8507535 (2013)


BindingDB Entry DOI: 10.7270/Q27H1H67
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM100781
PNG
(US8507535, 20)
Show SMILES C[C@]1(COc2ccc(Cl)cn2)CN(C[C@@H]1c1ccc(Cl)cc1)C(=O)C1CCN(CC1)c1ccc(Cl)cn1 |r|
Show InChI InChI=1S/C28H29Cl3N4O2/c1-28(18-37-26-9-7-23(31)15-33-26)17-35(16-24(28)19-2-4-21(29)5-3-19)27(36)20-10-12-34(13-11-20)25-8-6-22(30)14-32-25/h2-9,14-15,20,24H,10-13,16-18H2,1H3/t24-,28-/m1/s1
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19.3n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Competition binding assay using hNK3 receptor.


US Patent US8507535 (2013)


BindingDB Entry DOI: 10.7270/Q27H1H67
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM100773
PNG
(US8507535, 12)
Show SMILES CC(C)CN1CCC(CC1)C(=O)N1C[C@H](c2ccc(Cl)cc2)[C@@](C)(COc2ccc(Cl)cn2)C1 |r|
Show InChI InChI=1S/C27H35Cl2N3O2/c1-19(2)15-31-12-10-21(11-13-31)26(33)32-16-24(20-4-6-22(28)7-5-20)27(3,17-32)18-34-25-9-8-23(29)14-30-25/h4-9,14,19,21,24H,10-13,15-18H2,1-3H3/t24-,27-/m1/s1
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22.5n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Competition binding assay using hNK3 receptor.


US Patent US8507535 (2013)


BindingDB Entry DOI: 10.7270/Q27H1H67
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM100762
PNG
(US8507535, 1)
Show SMILES Cc1cc(cnn1)C(=O)N1C[C@H](c2ccc(Cl)cc2)[C@@](C)(COc2ccc(Cl)cn2)C1 |r|
Show InChI InChI=1S/C23H22Cl2N4O2/c1-15-9-17(10-27-28-15)22(30)29-12-20(16-3-5-18(24)6-4-16)23(2,13-29)14-31-21-8-7-19(25)11-26-21/h3-11,20H,12-14H2,1-2H3/t20-,23-/m1/s1
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24.2n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Competition binding assay using hNK3 receptor.


US Patent US8507535 (2013)


BindingDB Entry DOI: 10.7270/Q27H1H67
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM100785
PNG
(US8507535, 24)
Show SMILES Cc1nc(no1)-c1ccc(cc1)C(=O)N1C[C@H](c2ccc(Cl)cc2)[C@@](C)(COc2ccc(Cl)cn2)C1 |r|
Show InChI InChI=1S/C27H24Cl2N4O3/c1-17-31-25(32-36-17)19-3-5-20(6-4-19)26(34)33-14-23(18-7-9-21(28)10-8-18)27(2,15-33)16-35-24-12-11-22(29)13-30-24/h3-13,23H,14-16H2,1-2H3/t23-,27-/m1/s1
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26.1n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Competition binding assay using hNK3 receptor.


US Patent US8507535 (2013)


BindingDB Entry DOI: 10.7270/Q27H1H67
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM100783
PNG
(US8507535, 22)
Show SMILES C[C@]1(COc2ccc(Cl)cn2)CN(C[C@@H]1c1ccc(Cl)cc1)C(=O)C1CCN(CC1)c1ccc(cn1)C(F)(F)F |r|
Show InChI InChI=1S/C29H29Cl2F3N4O2/c1-28(18-40-26-9-7-23(31)15-36-26)17-38(16-24(28)19-2-5-22(30)6-3-19)27(39)20-10-12-37(13-11-20)25-8-4-21(14-35-25)29(32,33)34/h2-9,14-15,20,24H,10-13,16-18H2,1H3/t24-,28-/m1/s1
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27.2n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Competition binding assay using hNK3 receptor.


US Patent US8507535 (2013)


BindingDB Entry DOI: 10.7270/Q27H1H67
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM100767
PNG
(US8507535, 6)
Show SMILES C[C@]1(COc2ccc(Cl)cn2)CN(C[C@@H]1c1ccc(Cl)cc1)C(=O)c1ccc(nc1)-n1cccn1 |r|
Show InChI InChI=1S/C26H23Cl2N5O2/c1-26(17-35-24-10-8-21(28)14-30-24)16-32(15-22(26)18-3-6-20(27)7-4-18)25(34)19-5-9-23(29-13-19)33-12-2-11-31-33/h2-14,22H,15-17H2,1H3/t22-,26-/m1/s1
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35.2n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Competition binding assay using hNK3 receptor.


US Patent US8507535 (2013)


BindingDB Entry DOI: 10.7270/Q27H1H67
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM100782
PNG
(US8507535, 21)
Show SMILES C[C@]1(COc2ccc(Cl)cn2)CN(C[C@@H]1c1ccc(Cl)cc1)C(=O)c1ccc(nc1)C#N |r|
Show InChI InChI=1S/C24H20Cl2N4O2/c1-24(15-32-22-9-7-19(26)12-29-22)14-30(13-21(24)16-2-5-18(25)6-3-16)23(31)17-4-8-20(10-27)28-11-17/h2-9,11-12,21H,13-15H2,1H3/t21-,24-/m1/s1
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39n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Competition binding assay using hNK3 receptor.


US Patent US8507535 (2013)


BindingDB Entry DOI: 10.7270/Q27H1H67
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM100769
PNG
(US8507535, 8)
Show SMILES C[C@]1(COc2ccc(Cl)cn2)CN(C[C@@H]1c1ccc(Cl)cc1)C(=O)c1ccc(cc1)C#N |r|
Show InChI InChI=1S/C25H21Cl2N3O2/c1-25(16-32-23-11-10-21(27)13-29-23)15-30(14-22(25)18-6-8-20(26)9-7-18)24(31)19-4-2-17(12-28)3-5-19/h2-11,13,22H,14-16H2,1H3/t22-,25-/m1/s1
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45.1n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Competition binding assay using hNK3 receptor.


US Patent US8507535 (2013)


BindingDB Entry DOI: 10.7270/Q27H1H67
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM100763
PNG
(US8507535, 2)
Show SMILES C[C@]1(COc2ccc(Cl)cn2)CN(C[C@@H]1c1ccc(Cl)cc1)C(=O)N1CCN(CC1)S(C)(=O)=O |r|
Show InChI InChI=1S/C23H28Cl2N4O4S/c1-23(16-33-21-8-7-19(25)13-26-21)15-28(14-20(23)17-3-5-18(24)6-4-17)22(30)27-9-11-29(12-10-27)34(2,31)32/h3-8,13,20H,9-12,14-16H2,1-2H3/t20-,23-/m1/s1
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47.8n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Competition binding assay using hNK3 receptor.


US Patent US8507535 (2013)


BindingDB Entry DOI: 10.7270/Q27H1H67
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM100770
PNG
(US8507535, 9)
Show SMILES COc1ccc(cn1)C(=O)N1C[C@H](c2ccc(Cl)cc2)[C@@](C)(COc2ccc(Cl)cn2)C1 |r|
Show InChI InChI=1S/C24H23Cl2N3O3/c1-24(15-32-22-10-8-19(26)12-28-22)14-29(13-20(24)16-3-6-18(25)7-4-16)23(30)17-5-9-21(31-2)27-11-17/h3-12,20H,13-15H2,1-2H3/t20-,24-/m1/s1
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56.3n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Competition binding assay using hNK3 receptor.


US Patent US8507535 (2013)


BindingDB Entry DOI: 10.7270/Q27H1H67
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM100766
PNG
(US8507535, 5)
Show SMILES C[C@]1(COc2ccc(Cl)cn2)CN(C[C@@H]1c1ccc(Cl)cc1)C(=O)c1ccnc(Cl)c1 |r|
Show InChI InChI=1S/C23H20Cl3N3O2/c1-23(14-31-21-7-6-18(25)11-28-21)13-29(22(30)16-8-9-27-20(26)10-16)12-19(23)15-2-4-17(24)5-3-15/h2-11,19H,12-14H2,1H3/t19-,23-/m1/s1
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61.8n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Competition binding assay using hNK3 receptor.


US Patent US8507535 (2013)


BindingDB Entry DOI: 10.7270/Q27H1H67
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM100771
PNG
(US8507535, 10)
Show SMILES C[C@]1(COc2ccc(Cl)cn2)CN(C[C@@H]1c1ccc(Cl)cc1)C(=O)C1CCOCC1 |r|
Show InChI InChI=1S/C23H26Cl2N2O3/c1-23(15-30-21-7-6-19(25)12-26-21)14-27(22(28)17-8-10-29-11-9-17)13-20(23)16-2-4-18(24)5-3-16/h2-7,12,17,20H,8-11,13-15H2,1H3/t20-,23-/m1/s1
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87.4n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Competition binding assay using hNK3 receptor.


US Patent US8507535 (2013)


BindingDB Entry DOI: 10.7270/Q27H1H67
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM100788
PNG
(US8507535, 27)
Show SMILES C[C@]1(COc2ccc(Cl)cn2)CN(C[C@@H]1c1ccc(Cl)cc1)C(=O)c1ccc(cc1)N1CCCCC1=O |r|
Show InChI InChI=1S/C29H29Cl2N3O3/c1-29(19-37-26-14-11-23(31)16-32-26)18-33(17-25(29)20-5-9-22(30)10-6-20)28(36)21-7-12-24(13-8-21)34-15-3-2-4-27(34)35/h5-14,16,25H,2-4,15,17-19H2,1H3/t25-,29-/m1/s1
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93.1n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Competition binding assay using hNK3 receptor.


US Patent US8507535 (2013)


BindingDB Entry DOI: 10.7270/Q27H1H67
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%