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Compile Data Set for Download or QSAR

Found 532 hits with Last Name = 'ratni' and Initial = 'h'   
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))
BDBM50299467
PNG
((5S,8S,14S,17S,20S,23S,26S,29S,32S)-26-((1H-imidaz...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(O)=O)C(N)=O |r|
Show InChI InChI=1S/C60H81N13O14S2/c1-35(2)25-43(55(82)67-41(52(62)79)21-23-88-4)66-49(74)33-64-59(86)48(28-38-19-13-8-14-20-38)73(3)60(87)47(27-37-17-11-7-12-18-37)72-56(83)44(26-36-15-9-6-10-16-36)69-58(85)46(31-51(77)78)71-57(84)45(29-39-32-63-34-65-39)70-54(81)42(22-24-89-5)68-53(80)40(61)30-50(75)76/h6-20,32,34-35,40-48H,21-31,33,61H2,1-5H3,(H2,62,79)(H,63,65)(H,64,86)(H,66,74)(H,67,82)(H,68,80)(H,69,85)(H,70,81)(H,71,84)(H,72,83)(H,75,76)(H,77,78)/t40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to human NK3 receptor


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM233239
PNG
(US9346786, 43)
Show SMILES CCN([C@@H]1CN(C[C@H]1c1ccc(Cl)c(F)c1)C(=O)C1CCN(CC1)c1ccc(nc1)C#N)C(=O)Oc1ccc(F)cc1 |r|
Show InChI InChI=1/C31H30ClF2N5O3/c1-2-39(31(41)42-25-8-4-22(33)5-9-25)29-19-38(18-26(29)21-3-10-27(32)28(34)15-21)30(40)20-11-13-37(14-12-20)24-7-6-23(16-35)36-17-24/h3-10,15,17,20,26,29H,2,11-14,18-19H2,1H3/t26-,29+/s2
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0.300 -50.5n/an/an/an/an/a7.44



Hoffmann-La Roche Inc.

US Patent


Assay Description
hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK ...


US Patent US9346786 (2016)


BindingDB Entry DOI: 10.7270/Q20V8BPC
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50077223
PNG
(CHEMBL3416881)
Show SMILES CN(C)C(=O)Cn1cc(C(=O)N2CCC3(CC2)OCc2ccccc32)c2ccc(Cl)cc12
Show InChI InChI=1S/C25H26ClN3O3/c1-27(2)23(30)15-29-14-20(19-8-7-18(26)13-22(19)29)24(31)28-11-9-25(10-12-28)21-6-4-3-5-17(21)16-32-25/h3-8,13-14H,9-12,15-16H2,1-2H3
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0.5n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in HEK293 cell membranes after 1 hr by scintillation proximity assay


J Med Chem 58: 2275-89 (2015)


Article DOI: 10.1021/jm501745f
BindingDB Entry DOI: 10.7270/Q2JW8GK0
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM233309
PNG
(US9346786, 113)
Show SMILES CCN([C@@H]1CN(C[C@H]1c1ccc(Cl)c(Cl)c1)C(=O)C1CCN(CC1)c1ccc(Cl)cn1)C(=O)Oc1ccc(F)cc1 |r|
Show InChI InChI=1/C30H30Cl3FN4O3/c1-2-38(30(40)41-23-7-5-22(34)6-8-23)27-18-37(17-24(27)20-3-9-25(32)26(33)15-20)29(39)19-11-13-36(14-12-19)28-10-4-21(31)16-35-28/h3-10,15-16,19,24,27H,2,11-14,17-18H2,1H3/t24-,27+/s2
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0.5 -49.3n/an/an/an/an/a7.44



Hoffmann-La Roche Inc.

US Patent


Assay Description
hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK ...


US Patent US9346786 (2016)


BindingDB Entry DOI: 10.7270/Q20V8BPC
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50291261
PNG
((S)-(+)-N-((3-[1-Benzoyl-3-(3,4-dichlorophenyl)pip...)
Show SMILES CN(C(C)=O)C1(CCN(CCC[C@@]2(CCCN(C2)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1)c1ccccc1 |r|
Show InChI InChI=1S/C35H41Cl2N3O2/c1-27(41)38(2)35(29-13-7-4-8-14-29)19-23-39(24-20-35)21-9-17-34(30-15-16-31(36)32(37)25-30)18-10-22-40(26-34)33(42)28-11-5-3-6-12-28/h3-8,11-16,25H,9-10,17-24,26H2,1-2H3/t34-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]osanetant from human recombinant NK3 receptor expressed in HEK293 cells


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM233255
PNG
(US9346786, 59)
Show SMILES CCN([C@@H]1CN(C[C@H]1c1ccc(Cl)c(F)c1)C(=O)C1CCN(CC1)c1ccc(cn1)C(C)=O)C(=O)Oc1ccc(F)cc1 |r|
Show InChI InChI=1/C32H33ClF2N4O4/c1-3-39(32(42)43-25-8-6-24(34)7-9-25)29-19-38(18-26(29)22-4-10-27(33)28(35)16-22)31(41)21-12-14-37(15-13-21)30-11-5-23(17-36-30)20(2)40/h4-11,16-17,21,26,29H,3,12-15,18-19H2,1-2H3/t26-,29+/s2
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0.5 -49.3n/an/an/an/an/a7.44



Hoffmann-La Roche Inc.

US Patent


Assay Description
hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK ...


US Patent US9346786 (2016)


BindingDB Entry DOI: 10.7270/Q20V8BPC
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM233312
PNG
(US9346786, 116)
Show SMILES CCN([C@@H]1CN(C[C@H]1c1ccc(Cl)c(Cl)c1)C(=O)C1CCN(CC1)c1ccc(cn1)C(C)=O)C(=O)Oc1ccc(F)cc1 |r|
Show InChI InChI=1/C32H33Cl2FN4O4/c1-3-39(32(42)43-25-8-6-24(35)7-9-25)29-19-38(18-26(29)22-4-10-27(33)28(34)16-22)31(41)21-12-14-37(15-13-21)30-11-5-23(17-36-30)20(2)40/h4-11,16-17,21,26,29H,3,12-15,18-19H2,1-2H3/t26-,29+/s2
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0.5 -49.3n/an/an/an/an/a7.44



Hoffmann-La Roche Inc.

US Patent


Assay Description
hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK ...


US Patent US9346786 (2016)


BindingDB Entry DOI: 10.7270/Q20V8BPC
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM233237
PNG
(US9346786, 41)
Show SMILES CCN([C@@H]1CN(C[C@H]1c1ccc(Cl)c(F)c1)C(=O)C1CCN(CC1)c1ccc(Cl)cn1)C(=O)Oc1ccc(F)cc1 |r|
Show InChI InChI=1/C30H30Cl2F2N4O3/c1-2-38(30(40)41-23-7-5-22(33)6-8-23)27-18-37(17-24(27)20-3-9-25(32)26(34)15-20)29(39)19-11-13-36(14-12-19)28-10-4-21(31)16-35-28/h3-10,15-16,19,24,27H,2,11-14,17-18H2,1H3/t24-,27+/s2
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0.600 -48.9n/an/an/an/an/a7.44



Hoffmann-La Roche Inc.

US Patent


Assay Description
hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK ...


US Patent US9346786 (2016)


BindingDB Entry DOI: 10.7270/Q20V8BPC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50329161
PNG
((3R,4S)-3-(2-(3,5-bis(trifluoromethyl)phenyl)-N,2-...)
Show SMILES CN([C@H]1CN(C[C@@H]1c1ccc(F)cc1)C(=O)NCCO)C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C26H28F7N3O3/c1-24(2,16-10-17(25(28,29)30)12-18(11-16)26(31,32)33)22(38)35(3)21-14-36(23(39)34-8-9-37)13-20(21)15-4-6-19(27)7-5-15/h4-7,10-12,20-21,37H,8-9,13-14H2,1-3H3,(H,34,39)/t20-,21+/m1/s1
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0.600n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human neurokinin NK1 receptor expressed in CHO cell


Bioorg Med Chem Lett 20: 6735-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.138
BindingDB Entry DOI: 10.7270/Q22Z15SN
More data for this
Ligand-Target Pair
TACR3


(GUINEA PIG)
BDBM50291261
PNG
((S)-(+)-N-((3-[1-Benzoyl-3-(3,4-dichlorophenyl)pip...)
Show SMILES CN(C(C)=O)C1(CCN(CCC[C@@]2(CCCN(C2)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1)c1ccccc1 |r|
Show InChI InChI=1S/C35H41Cl2N3O2/c1-27(41)38(2)35(29-13-7-4-8-14-29)19-23-39(24-20-35)21-9-17-34(30-15-16-31(36)32(37)25-30)18-10-22-40(26-34)33(42)28-11-5-3-6-12-28/h3-8,11-16,25H,9-10,17-24,26H2,1-2H3/t34-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]osanetant from guinea pig recombinant NK3 receptor expressed in HEK293 cells


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM233236
PNG
(US9346786, 40)
Show SMILES CCN([C@@H]1CN(C[C@H]1c1ccc(Cl)c(F)c1)C(=O)C1CCN(CC1)c1ccc(cn1)C#N)C(=O)Oc1ccc(F)cc1 |r|
Show InChI InChI=1/C31H30ClF2N5O3/c1-2-39(31(41)42-24-7-5-23(33)6-8-24)28-19-38(18-25(28)22-4-9-26(32)27(34)15-22)30(40)21-11-13-37(14-12-21)29-10-3-20(16-35)17-36-29/h3-10,15,17,21,25,28H,2,11-14,18-19H2,1H3/t25-,28+/s2
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0.700 -48.6n/an/an/an/an/a7.44



Hoffmann-La Roche Inc.

US Patent


Assay Description
hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK ...


US Patent US9346786 (2016)


BindingDB Entry DOI: 10.7270/Q20V8BPC
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM233253
PNG
(US9346786, 57)
Show SMILES CCN([C@@H]1CN(C[C@H]1c1ccc(Cl)c(F)c1)C(=O)C1CCN(CC1)c1ccc(nn1)C#N)C(=O)Oc1ccc(F)cc1 |r|
Show InChI InChI=1/C30H29ClF2N6O3/c1-2-39(30(41)42-23-7-4-21(32)5-8-23)27-18-38(17-24(27)20-3-9-25(31)26(33)15-20)29(40)19-11-13-37(14-12-19)28-10-6-22(16-34)35-36-28/h3-10,15,19,24,27H,2,11-14,17-18H2,1H3/t24-,27+/s2
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0.700 -48.6n/an/an/an/an/a7.44



Hoffmann-La Roche Inc.

US Patent


Assay Description
hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK ...


US Patent US9346786 (2016)


BindingDB Entry DOI: 10.7270/Q20V8BPC
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM233259
PNG
(US9346786, 63)
Show SMILES CCN([C@@H]1CN(C[C@H]1c1ccc(Cl)c(F)c1)C(=O)C1CCN(CC1)c1ccc(cn1)S(C)(=O)=O)C(=O)Oc1ccc(F)cc1 |r|
Show InChI InChI=1/C31H33ClF2N4O5S/c1-3-38(31(40)43-23-7-5-22(33)6-8-23)28-19-37(18-25(28)21-4-10-26(32)27(34)16-21)30(39)20-12-14-36(15-13-20)29-11-9-24(17-35-29)44(2,41)42/h4-11,16-17,20,25,28H,3,12-15,18-19H2,1-2H3/t25-,28+/s2
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0.700 -48.6n/an/an/an/an/a7.44



Hoffmann-La Roche Inc.

US Patent


Assay Description
hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK ...


US Patent US9346786 (2016)


BindingDB Entry DOI: 10.7270/Q20V8BPC
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM233308
PNG
(US9346786, 112)
Show SMILES CCN([C@@H]1CN(C[C@H]1c1ccc(Cl)c(Cl)c1)C(=O)C1CCN(CC1)c1ccc(F)cn1)C(=O)Oc1ccc(F)cc1 |r|
Show InChI InChI=1/C30H30Cl2F2N4O3/c1-2-38(30(40)41-23-7-4-21(33)5-8-23)27-18-37(17-24(27)20-3-9-25(31)26(32)15-20)29(39)19-11-13-36(14-12-19)28-10-6-22(34)16-35-28/h3-10,15-16,19,24,27H,2,11-14,17-18H2,1H3/t24-,27+/s2
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0.800 -48.3n/an/an/an/an/a7.44



Hoffmann-La Roche Inc.

US Patent


Assay Description
hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK ...


US Patent US9346786 (2016)


BindingDB Entry DOI: 10.7270/Q20V8BPC
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50299468
PNG
(2-(3,4-dichlorophenyl)-N-(4-fluoro-3-trifluorometh...)
Show SMILES CN(Cc1ccc(F)c(c1)C(F)(F)F)C(=O)C(C)(CCN1CCC(CC1)N1CCCC1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C29H33Cl2F4N3O2/c1-28(20-6-7-23(30)24(31)17-20,11-15-37-13-9-21(10-14-37)38-12-3-4-26(38)39)27(40)36(2)18-19-5-8-25(32)22(16-19)29(33,34)35/h5-8,16-17,21H,3-4,9-15,18H2,1-2H3
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0.800n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]osanetant from human recombinant NK3 receptor expressed in HEK293 cells


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
TACR3


(GUINEA PIG)
BDBM50291261
PNG
((S)-(+)-N-((3-[1-Benzoyl-3-(3,4-dichlorophenyl)pip...)
Show SMILES CN(C(C)=O)C1(CCN(CCC[C@@]2(CCCN(C2)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1)c1ccccc1 |r|
Show InChI InChI=1S/C35H41Cl2N3O2/c1-27(41)38(2)35(29-13-7-4-8-14-29)19-23-39(24-20-35)21-9-17-34(30-15-16-31(36)32(37)25-30)18-10-22-40(26-34)33(42)28-11-5-3-6-12-28/h3-8,11-16,25H,9-10,17-24,26H2,1-2H3/t34-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]osanetant from guinea pig recombinant NK3 receptor A1142.58T expressed in HEK293 cells


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM233257
PNG
(US9346786, 61)
Show SMILES CCN([C@@H]1CN(C[C@H]1c1ccc(Cl)c(F)c1)C(=O)C1CCN(CC1)c1cnc(cn1)C#N)C(=O)Oc1ccc(F)cc1 |r|
Show InChI InChI=1/C30H29ClF2N6O3/c1-2-39(30(41)42-23-6-4-21(32)5-7-23)27-18-38(17-24(27)20-3-8-25(31)26(33)13-20)29(40)19-9-11-37(12-10-19)28-16-35-22(14-34)15-36-28/h3-8,13,15-16,19,24,27H,2,9-12,17-18H2,1H3/t24-,27+/s2
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0.800 -48.3n/an/an/an/an/a7.44



Hoffmann-La Roche Inc.

US Patent


Assay Description
hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK ...


US Patent US9346786 (2016)


BindingDB Entry DOI: 10.7270/Q20V8BPC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50329160
PNG
(2-(3,5-bis(trifluoromethyl)phenyl)-N-((3R,4S)-4-(4...)
Show SMILES CN([C@H]1CNC[C@@H]1c1ccc(F)cc1)C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C23H23F7N2O/c1-21(2,14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)20(33)32(3)19-12-31-11-18(19)13-4-6-17(24)7-5-13/h4-10,18-19,31H,11-12H2,1-3H3/t18-,19+/m1/s1
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0.900n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human neurokinin NK1 receptor expressed in CHO cell


Bioorg Med Chem Lett 20: 6735-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.138
BindingDB Entry DOI: 10.7270/Q22Z15SN
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM233311
PNG
(US9346786, 115)
Show SMILES CCN([C@@H]1CN(C[C@H]1c1ccc(Cl)c(Cl)c1)C(=O)C1CCN(CC1)c1ccc(cn1)C(N)=O)C(=O)Oc1ccc(F)cc1 |r|
Show InChI InChI=1/C31H32Cl2FN5O4/c1-2-39(31(42)43-23-7-5-22(34)6-8-23)27-18-38(17-24(27)20-3-9-25(32)26(33)15-20)30(41)19-11-13-37(14-12-19)28-10-4-21(16-36-28)29(35)40/h3-10,15-16,19,24,27H,2,11-14,17-18H2,1H3,(H2,35,40)/t24-,27+/s2
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0.900 -48.0n/an/an/an/an/a7.44



Hoffmann-La Roche Inc.

US Patent


Assay Description
hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK ...


US Patent US9346786 (2016)


BindingDB Entry DOI: 10.7270/Q20V8BPC
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM233242
PNG
(US9346786, 46)
Show SMILES CCN([C@@H]1CN(C[C@H]1c1ccc(Cl)c(F)c1)C(=O)C1CCN(CC1)c1ccc(F)cn1)C(=O)Oc1ccc(F)cc1 |r|
Show InChI InChI=1/C30H30ClF3N4O3/c1-2-38(30(40)41-23-7-4-21(32)5-8-23)27-18-37(17-24(27)20-3-9-25(31)26(34)15-20)29(39)19-11-13-36(14-12-19)28-10-6-22(33)16-35-28/h3-10,15-16,19,24,27H,2,11-14,17-18H2,1H3/t24-,27+/s2
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1 -47.8n/an/an/an/an/a7.44



Hoffmann-La Roche Inc.

US Patent


Assay Description
hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK ...


US Patent US9346786 (2016)


BindingDB Entry DOI: 10.7270/Q20V8BPC
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50077452
PNG
(CHEMBL3416868)
Show SMILES CN1CCN(CC1)C(=O)Cn1cc(C(=O)N2CCC3(CC2)OCc2ccccc32)c2ccc(Cl)cc12
Show InChI InChI=1S/C28H31ClN4O3/c1-30-12-14-31(15-13-30)26(34)18-33-17-23(22-7-6-21(29)16-25(22)33)27(35)32-10-8-28(9-11-32)24-5-3-2-4-20(24)19-36-28/h2-7,16-17H,8-15,18-19H2,1H3
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1n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in HEK293 cell membranes after 1 hr by scintillation proximity assay


J Med Chem 58: 2275-89 (2015)


Article DOI: 10.1021/jm501745f
BindingDB Entry DOI: 10.7270/Q2JW8GK0
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50077221
PNG
(CHEMBL3416883)
Show SMILES CN1CCC[C@H]1Cn1cc(C(=O)N2CCC3(CC2)OCc2ccccc32)c2ccc(Cl)cc12 |r|
Show InChI InChI=1/C27H30ClN3O2/c1-29-12-4-6-21(29)16-31-17-23(22-9-8-20(28)15-25(22)31)26(32)30-13-10-27(11-14-30)24-7-3-2-5-19(24)18-33-27/h2-3,5,7-9,15,17,21H,4,6,10-14,16,18H2,1H3/t21-/s2
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1n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in HEK293 cell membranes after 1 hr by scintillation proximity assay


J Med Chem 58: 2275-89 (2015)


Article DOI: 10.1021/jm501745f
BindingDB Entry DOI: 10.7270/Q2JW8GK0
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM233262
PNG
(US9346786, 66)
Show SMILES CCN([C@@H]1CN(C[C@H]1c1ccc(Cl)c(F)c1)C(=O)C1CCN(CC1)C(=O)C1CC(F)(F)C1)C(=O)Oc1ccc(F)cc1 |r|
Show InChI InChI=1/C30H32ClF4N3O4/c1-2-38(29(41)42-22-6-4-21(32)5-7-22)26-17-37(16-23(26)19-3-8-24(31)25(33)13-19)27(39)18-9-11-36(12-10-18)28(40)20-14-30(34,35)15-20/h3-8,13,18,20,23,26H,2,9-12,14-17H2,1H3/t23-,26+/s2
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1 -47.8n/an/an/an/an/a7.44



Hoffmann-La Roche Inc.

US Patent


Assay Description
hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK ...


US Patent US9346786 (2016)


BindingDB Entry DOI: 10.7270/Q20V8BPC
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM233197
PNG
(US9346786, 1 | US9346786, 5)
Show SMILES CCN([C@@H]1CN(C[C@H]1c1ccc(Cl)c(Cl)c1)C(=O)C1CCN(CC1)C(=O)C1(C)CC1)C(=O)Oc1ccc(F)cc1 |r|
Show InChI InChI=1/C30H34Cl2FN3O4/c1-3-36(29(39)40-22-7-5-21(33)6-8-22)26-18-35(17-23(26)20-4-9-24(31)25(32)16-20)27(37)19-10-14-34(15-11-19)28(38)30(2)12-13-30/h4-9,16,19,23,26H,3,10-15,17-18H2,1-2H3/t23-,26+/s2
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1 -47.8n/an/an/an/an/a7.44



Hoffmann-La Roche Inc.

US Patent


Assay Description
hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK ...


US Patent US9346786 (2016)


BindingDB Entry DOI: 10.7270/Q20V8BPC
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50077217
PNG
(CHEMBL3416885)
Show SMILES CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc32)c2ccc(Cl)cc12
Show InChI InChI=1S/C25H28ClN3O2/c1-27(2)13-14-29-16-21(20-8-7-19(26)15-23(20)29)24(30)28-11-9-25(10-12-28)22-6-4-3-5-18(22)17-31-25/h3-8,15-16H,9-14,17H2,1-2H3
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1n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in HEK293 cell membranes after 1 hr by scintillation proximity assay


J Med Chem 58: 2275-89 (2015)


Article DOI: 10.1021/jm501745f
BindingDB Entry DOI: 10.7270/Q2JW8GK0
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50329162
PNG
((3R,4S)-3-(2-(3,5-bis(trifluoromethyl)phenyl)-N,2-...)
Show SMILES CN([C@H]1CN(C[C@@H]1c1ccc(F)cc1)C(=O)N(CCO)CCO)C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C28H32F7N3O4/c1-26(2,18-12-19(27(30,31)32)14-20(13-18)28(33,34)35)24(41)36(3)23-16-38(25(42)37(8-10-39)9-11-40)15-22(23)17-4-6-21(29)7-5-17/h4-7,12-14,22-23,39-40H,8-11,15-16H2,1-3H3/t22-,23+/m1/s1
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1.10n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human neurokinin NK1 receptor expressed in CHO cell


Bioorg Med Chem Lett 20: 6735-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.138
BindingDB Entry DOI: 10.7270/Q22Z15SN
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50077222
PNG
(CHEMBL3416882)
Show SMILES Clc1ccc2c(cn(C[C@@H]3CCCN3)c2c1)C(=O)N1CCC2(CC1)OCc1ccccc21 |r|
Show InChI InChI=1/C26H28ClN3O2/c27-19-7-8-21-22(16-30(24(21)14-19)15-20-5-3-11-28-20)25(31)29-12-9-26(10-13-29)23-6-2-1-4-18(23)17-32-26/h1-2,4,6-8,14,16,20,28H,3,5,9-13,15,17H2/t20-/s2
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1.40n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in HEK293 cell membranes after 1 hr by scintillation proximity assay


J Med Chem 58: 2275-89 (2015)


Article DOI: 10.1021/jm501745f
BindingDB Entry DOI: 10.7270/Q2JW8GK0
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50329163
PNG
(CHEMBL1269639 | N-((3R,4S)-1-(4-acetylpiperazine-1...)
Show SMILES CN([C@H]1CN(C[C@@H]1c1ccc(F)cc1)C(=O)N1CCN(CC1)C(C)=O)C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C30H33F7N4O3/c1-18(42)39-9-11-40(12-10-39)27(44)41-16-24(19-5-7-23(31)8-6-19)25(17-41)38(4)26(43)28(2,3)20-13-21(29(32,33)34)15-22(14-20)30(35,36)37/h5-8,13-15,24-25H,9-12,16-17H2,1-4H3/t24-,25+/m1/s1
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1.40n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human neurokinin NK1 receptor expressed in CHO cell


Bioorg Med Chem Lett 20: 6735-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.138
BindingDB Entry DOI: 10.7270/Q22Z15SN
More data for this
Ligand-Target Pair
TACR3


(GUINEA PIG)
BDBM50299468
PNG
(2-(3,4-dichlorophenyl)-N-(4-fluoro-3-trifluorometh...)
Show SMILES CN(Cc1ccc(F)c(c1)C(F)(F)F)C(=O)C(C)(CCN1CCC(CC1)N1CCCC1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C29H33Cl2F4N3O2/c1-28(20-6-7-23(30)24(31)17-20,11-15-37-13-9-21(10-14-37)38-12-3-4-26(38)39)27(40)36(2)18-19-5-8-25(32)22(16-19)29(33,34)35/h5-8,16-17,21H,3-4,9-15,18H2,1-2H3
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1.60n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]osanetant from guinea pig recombinant NK3 receptor expressed in HEK293 cells


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM233310
PNG
(US9346786, 114)
Show SMILES CCN([C@@H]1CN(C[C@H]1c1ccc(Cl)c(Cl)c1)C(=O)C1CCN(CC1)c1ccc(cn1)C(F)(F)F)C(=O)Oc1ccc(F)cc1 |r|
Show InChI InChI=1/C31H30Cl2F4N4O3/c1-2-41(30(43)44-23-7-5-22(34)6-8-23)27-18-40(17-24(27)20-3-9-25(32)26(33)15-20)29(42)19-11-13-39(14-12-19)28-10-4-21(16-38-28)31(35,36)37/h3-10,15-16,19,24,27H,2,11-14,17-18H2,1H3/t24-,27+/s2
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1.60 -46.7n/an/an/an/an/a7.44



Hoffmann-La Roche Inc.

US Patent


Assay Description
hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK ...


US Patent US9346786 (2016)


BindingDB Entry DOI: 10.7270/Q20V8BPC
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM233305
PNG
(US9346786, 109)
Show SMILES CCC([C@@H]1CN(C[C@H]1c1ccc(Cl)c(F)c1)C(=O)C1CCN(CC1)c1ccc(cn1)C(N)=O)C(=O)Oc1ccc(F)cc1 |r|
Show InChI InChI=1/C32H33ClF2N4O4/c1-2-24(32(42)43-23-7-5-22(34)6-8-23)26-18-39(17-25(26)20-3-9-27(33)28(35)15-20)31(41)19-11-13-38(14-12-19)29-10-4-21(16-37-29)30(36)40/h3-10,15-16,19,24-26H,2,11-14,17-18H2,1H3,(H2,36,40)/t24?,25-,26-/s2
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1.70 -46.5n/an/an/an/an/a7.44



Hoffmann-La Roche Inc.

US Patent


Assay Description
hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK ...


US Patent US9346786 (2016)


BindingDB Entry DOI: 10.7270/Q20V8BPC
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM233316
PNG
(US9346786, 120)
Show SMILES CCN([C@@H]1CN(C[C@H]1c1ccc(F)c(Cl)c1)C(=O)C1CCN(CC1)c1ccc(cn1)C(C)=O)C(=O)Oc1ccc(F)cc1 |r|
Show InChI InChI=1/C32H33ClF2N4O4/c1-3-39(32(42)43-25-8-6-24(34)7-9-25)29-19-38(18-26(29)22-4-10-28(35)27(33)16-22)31(41)21-12-14-37(15-13-21)30-11-5-23(17-36-30)20(2)40/h4-11,16-17,21,26,29H,3,12-15,18-19H2,1-2H3/t26-,29+/s2
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1.70 -46.5n/an/an/an/an/a7.44



Hoffmann-La Roche Inc.

US Patent


Assay Description
hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK ...


US Patent US9346786 (2016)


BindingDB Entry DOI: 10.7270/Q20V8BPC
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM233314
PNG
(US9346786, 118)
Show SMILES CCN([C@@H]1CN(C[C@H]1c1ccc(F)c(Cl)c1)C(=O)C1CCN(CC1)c1ccc(Cl)cn1)C(=O)Oc1ccc(F)cc1 |r|
Show InChI InChI=1/C30H30Cl2F2N4O3/c1-2-38(30(40)41-23-7-5-22(33)6-8-23)27-18-37(17-24(27)20-3-9-26(34)25(32)15-20)29(39)19-11-13-36(14-12-19)28-10-4-21(31)16-35-28/h3-10,15-16,19,24,27H,2,11-14,17-18H2,1H3/t24-,27+/s2
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1.80 -46.4n/an/an/an/an/a7.44



Hoffmann-La Roche Inc.

US Patent


Assay Description
hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK ...


US Patent US9346786 (2016)


BindingDB Entry DOI: 10.7270/Q20V8BPC
More data for this
Ligand-Target Pair
TACR3


(GUINEA PIG)
BDBM50299468
PNG
(2-(3,4-dichlorophenyl)-N-(4-fluoro-3-trifluorometh...)
Show SMILES CN(Cc1ccc(F)c(c1)C(F)(F)F)C(=O)C(C)(CCN1CCC(CC1)N1CCCC1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C29H33Cl2F4N3O2/c1-28(20-6-7-23(30)24(31)17-20,11-15-37-13-9-21(10-14-37)38-12-3-4-26(38)39)27(40)36(2)18-19-5-8-25(32)22(16-19)29(33,34)35/h5-8,16-17,21H,3-4,9-15,18H2,1-2H3
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1.80n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]osanetant from guinea pig recombinant NK3 receptor A1142.58T expressed in HEK293 cells


J Med Chem 52: 7103-12 (2009)


Article DOI: 10.1021/jm900948q
BindingDB Entry DOI: 10.7270/Q21G0MBP
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM233213
PNG
(US9346786, 17)
Show SMILES CCN([C@@H]1CN(C[C@H]1c1ccc(Cl)cc1)C(=O)C1CCN(CC1)c1cnc(cn1)C#N)C(=O)Oc1ccc(F)cc1 |r|
Show InChI InChI=1/C30H30ClFN6O3/c1-2-38(30(40)41-25-9-7-23(32)8-10-25)27-19-37(18-26(27)20-3-5-22(31)6-4-20)29(39)21-11-13-36(14-12-21)28-17-34-24(15-33)16-35-28/h3-10,16-17,21,26-27H,2,11-14,18-19H2,1H3/t26-,27+/s2
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2 -46.2n/an/an/an/an/a7.44



Hoffmann-La Roche Inc.

US Patent


Assay Description
hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK ...


US Patent US9346786 (2016)


BindingDB Entry DOI: 10.7270/Q20V8BPC
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM233214
PNG
(US9346786, 18)
Show SMILES CCN([C@@H]1CN(C[C@H]1c1ccc(Cl)cc1)C(=O)C1CCN(CC1)c1ccc(nn1)C#N)C(=O)Oc1ccc(F)cc1 |r|
Show InChI InChI=1/C30H30ClFN6O3/c1-2-38(30(40)41-25-10-7-23(32)8-11-25)27-19-37(18-26(27)20-3-5-22(31)6-4-20)29(39)21-13-15-36(16-14-21)28-12-9-24(17-33)34-35-28/h3-12,21,26-27H,2,13-16,18-19H2,1H3/t26-,27+/s2
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2 -46.2n/an/an/an/an/a7.44



Hoffmann-La Roche Inc.

US Patent


Assay Description
hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK ...


US Patent US9346786 (2016)


BindingDB Entry DOI: 10.7270/Q20V8BPC
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM233263
PNG
(US9346786, 67)
Show SMILES CCN([C@@H]1CN(C[C@H]1c1ccc(Cl)c(F)c1)C(=O)C1CCN(CC1)C(=O)C1CCC1)C(=O)Oc1ccc(F)cc1 |r|
Show InChI InChI=1/C30H34ClF2N3O4/c1-2-36(30(39)40-23-9-7-22(32)8-10-23)27-18-35(17-24(27)21-6-11-25(31)26(33)16-21)29(38)20-12-14-34(15-13-20)28(37)19-4-3-5-19/h6-11,16,19-20,24,27H,2-5,12-15,17-18H2,1H3/t24-,27+/s2
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2 -46.2n/an/an/an/an/a7.44



Hoffmann-La Roche Inc.

US Patent


Assay Description
hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK ...


US Patent US9346786 (2016)


BindingDB Entry DOI: 10.7270/Q20V8BPC
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM233240
PNG
(US9346786, 44)
Show SMILES CCN([C@@H]1CN(C[C@H]1c1ccc(Cl)c(F)c1)C(=O)C1CCN(CC1)C(=O)C1(C)CC1)C(=O)Oc1ccc(F)cc1 |r|
Show InChI InChI=1/C30H34ClF2N3O4/c1-3-36(29(39)40-22-7-5-21(32)6-8-22)26-18-35(17-23(26)20-4-9-24(31)25(33)16-20)27(37)19-10-14-34(15-11-19)28(38)30(2)12-13-30/h4-9,16,19,23,26H,3,10-15,17-18H2,1-2H3/t23-,26+/s2
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2 -46.2n/an/an/an/an/a7.44



Hoffmann-La Roche Inc.

US Patent


Assay Description
hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK ...


US Patent US9346786 (2016)


BindingDB Entry DOI: 10.7270/Q20V8BPC
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM233247
PNG
(US9346786, 51)
Show SMILES CCN([C@@H]1CN(C[C@H]1c1ccc(F)c(F)c1)C(=O)C1CCN(CC1)c1ccc(nc1)C#N)C(=O)Oc1ccc(F)cc1 |r|
Show InChI InChI=1/C31H30F3N5O3/c1-2-39(31(41)42-25-8-4-22(32)5-9-25)29-19-38(18-26(29)21-3-10-27(33)28(34)15-21)30(40)20-11-13-37(14-12-20)24-7-6-23(16-35)36-17-24/h3-10,15,17,20,26,29H,2,11-14,18-19H2,1H3/t26-,29+/s2
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2 -46.2n/an/an/an/an/a7.44



Hoffmann-La Roche Inc.

US Patent


Assay Description
hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK ...


US Patent US9346786 (2016)


BindingDB Entry DOI: 10.7270/Q20V8BPC
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM233244
PNG
(US9346786, 48)
Show SMILES CCN([C@@H]1CN(C[C@H]1c1ccc(F)c(F)c1)C(=O)C1CCN(CC1)c1ccc(cn1)C#N)C(=O)Oc1ccc(F)cc1 |r|
Show InChI InChI=1/C31H30F3N5O3/c1-2-39(31(41)42-24-7-5-23(32)6-8-24)28-19-38(18-25(28)22-4-9-26(33)27(34)15-22)30(40)21-11-13-37(14-12-21)29-10-3-20(16-35)17-36-29/h3-10,15,17,21,25,28H,2,11-14,18-19H2,1H3/t25-,28+/s2
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2 -46.2n/an/an/an/an/a7.44



Hoffmann-La Roche Inc.

US Patent


Assay Description
hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK ...


US Patent US9346786 (2016)


BindingDB Entry DOI: 10.7270/Q20V8BPC
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM233243
PNG
(US9346786, 47)
Show SMILES CCN([C@@H]1CN(C[C@H]1c1ccc(Cl)c(F)c1)C(=O)C1CCN(CC1)c1ccc(C)cn1)C(=O)Oc1ccc(F)cc1 |r|
Show InChI InChI=1/C31H33ClF2N4O3/c1-3-38(31(40)41-24-8-6-23(33)7-9-24)28-19-37(18-25(28)22-5-10-26(32)27(34)16-22)30(39)21-12-14-36(15-13-21)29-11-4-20(2)17-35-29/h4-11,16-17,21,25,28H,3,12-15,18-19H2,1-2H3/t25-,28+/s2
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2 -46.2n/an/an/an/an/a7.44



Hoffmann-La Roche Inc.

US Patent


Assay Description
hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK ...


US Patent US9346786 (2016)


BindingDB Entry DOI: 10.7270/Q20V8BPC
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM233276
PNG
(US9346786, 80)
Show SMILES CCN([C@@H]1CN(C[C@H]1c1ccc(Cl)c(F)c1)C(=O)C1CCN(CC1)C(C)=O)C(=O)Oc1ccc(F)cc1 |r|
Show InChI InChI=1/C27H30ClF2N3O4/c1-3-33(27(36)37-21-7-5-20(29)6-8-21)25-16-32(15-22(25)19-4-9-23(28)24(30)14-19)26(35)18-10-12-31(13-11-18)17(2)34/h4-9,14,18,22,25H,3,10-13,15-16H2,1-2H3/t22-,25+/s2
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2 -46.2n/an/an/an/an/a7.44



Hoffmann-La Roche Inc.

US Patent


Assay Description
hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK ...


US Patent US9346786 (2016)


BindingDB Entry DOI: 10.7270/Q20V8BPC
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM233238
PNG
(US9346786, 42)
Show SMILES CCN([C@@H]1CN(C[C@H]1c1ccc(Cl)c(F)c1)C(=O)C1CCN(CC1)c1ccc(cn1)C(F)(F)F)C(=O)Oc1ccc(F)cc1 |r|
Show InChI InChI=1/C31H30ClF5N4O3/c1-2-41(30(43)44-23-7-5-22(33)6-8-23)27-18-40(17-24(27)20-3-9-25(32)26(34)15-20)29(42)19-11-13-39(14-12-19)28-10-4-21(16-38-28)31(35,36)37/h3-10,15-16,19,24,27H,2,11-14,17-18H2,1H3/t24-,27+/s2
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2 -46.2n/an/an/an/an/a7.44



Hoffmann-La Roche Inc.

US Patent


Assay Description
hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK ...


US Patent US9346786 (2016)


BindingDB Entry DOI: 10.7270/Q20V8BPC
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM233268
PNG
(US9346786, 72)
Show SMILES CCN([C@@H]1CN(C[C@H]1c1ccc(Cl)c(F)c1)C(=O)C1CCN(CC1)C(=O)C1(CC1)C#N)C(=O)Oc1ccc(F)cc1 |r|
Show InChI InChI=1/C30H31ClF2N4O4/c1-2-37(29(40)41-22-6-4-21(32)5-7-22)26-17-36(16-23(26)20-3-8-24(31)25(33)15-20)27(38)19-9-13-35(14-10-19)28(39)30(18-34)11-12-30/h3-8,15,19,23,26H,2,9-14,16-17H2,1H3/t23-,26+/s2
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2 -46.2n/an/an/an/an/a7.44



Hoffmann-La Roche Inc.

US Patent


Assay Description
hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK ...


US Patent US9346786 (2016)


BindingDB Entry DOI: 10.7270/Q20V8BPC
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM233265
PNG
(US9346786, 69)
Show SMILES CCN([C@@H]1CN(C[C@H]1c1ccc(Cl)c(F)c1)C(=O)C1CCN(CC1)C(=O)C1CC(F)C1)C(=O)Oc1ccc(F)cc1 |r,wU:7.8,wD:3.2,(6.08,.05,;5.31,-1.28,;3.77,-1.28,;3,.05,;1.46,.05,;.99,1.51,;2.23,2.42,;3.48,1.51,;4.97,1.91,;6.06,.82,;7.54,1.22,;7.94,2.71,;9.43,3.11,;6.85,3.8,;7.25,5.29,;5.37,3.4,;-.5,1.91,;-.9,3.4,;-1.59,.82,;-1.19,-.66,;-2.28,-1.75,;-3.77,-1.35,;-4.16,.13,;-3.08,1.22,;-4.86,-2.44,;-4.46,-3.93,;-6.34,-2.04,;-7.11,-.71,;-8.45,-1.48,;-9.93,-1.08,;-7.68,-2.81,;3,-2.62,;1.46,-2.62,;3.77,-3.95,;5.31,-3.95,;6.08,-2.62,;7.62,-2.62,;8.39,-3.95,;9.93,-3.95,;7.62,-5.29,;6.08,-5.29,)|
Show InChI InChI=1/C30H33ClF3N3O4/c1-2-37(30(40)41-23-6-4-21(32)5-7-23)27-17-36(16-24(27)19-3-8-25(31)26(34)15-19)28(38)18-9-11-35(12-10-18)29(39)20-13-22(33)14-20/h3-8,15,18,20,22,24,27H,2,9-14,16-17H2,1H3/t20?,22?,24-,27+/s2
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2 -46.2n/an/an/an/an/a7.44



Hoffmann-La Roche Inc.

US Patent


Assay Description
hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK ...


US Patent US9346786 (2016)


BindingDB Entry DOI: 10.7270/Q20V8BPC
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM233264
PNG
(US9346786, 68)
Show SMILES CCN([C@@H]1CN(C[C@H]1c1ccc(Cl)c(F)c1)C(=O)C1CCN(CC1)C(=O)C1(CCC1)C(F)(F)F)C(=O)Oc1ccc(F)cc1 |r|
Show InChI InChI=1/C31H33ClF5N3O4/c1-2-40(29(43)44-22-7-5-21(33)6-8-22)26-18-39(17-23(26)20-4-9-24(32)25(34)16-20)27(41)19-10-14-38(15-11-19)28(42)30(12-3-13-30)31(35,36)37/h4-9,16,19,23,26H,2-3,10-15,17-18H2,1H3/t23-,26+/s2
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2 -46.2n/an/an/an/an/a7.44



Hoffmann-La Roche Inc.

US Patent


Assay Description
hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK ...


US Patent US9346786 (2016)


BindingDB Entry DOI: 10.7270/Q20V8BPC
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM233197
PNG
(US9346786, 1 | US9346786, 5)
Show SMILES CCN([C@@H]1CN(C[C@H]1c1ccc(Cl)c(Cl)c1)C(=O)C1CCN(CC1)C(=O)C1(C)CC1)C(=O)Oc1ccc(F)cc1 |r|
Show InChI InChI=1/C30H34Cl2FN3O4/c1-3-36(29(39)40-22-7-5-21(33)6-8-22)26-18-35(17-23(26)20-4-9-24(31)25(32)16-20)27(37)19-10-14-34(15-11-19)28(38)30(2)12-13-30/h4-9,16,19,23,26H,3,10-15,17-18H2,1-2H3/t23-,26+/s2
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2 -46.2n/an/an/an/an/a7.44



Hoffmann-La Roche Inc.

US Patent


Assay Description
hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK ...


US Patent US9346786 (2016)


BindingDB Entry DOI: 10.7270/Q20V8BPC
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM233212
PNG
(US9346786, 16)
Show SMILES CCN([C@@H]1CN(C[C@H]1c1ccc(Cl)cc1)C(=O)C1CCN(CC1)c1ccc(cn1)S(C)(=O)=O)C(=O)Oc1ccc(F)cc1 |r|
Show InChI InChI=1/C31H34ClFN4O5S/c1-3-37(31(39)42-25-10-8-24(33)9-11-25)28-20-36(19-27(28)21-4-6-23(32)7-5-21)30(38)22-14-16-35(17-15-22)29-13-12-26(18-34-29)43(2,40)41/h4-13,18,22,27-28H,3,14-17,19-20H2,1-2H3/t27-,28+/s2
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2 -46.2n/an/an/an/an/a7.44



Hoffmann-La Roche Inc.

US Patent


Assay Description
hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK ...


US Patent US9346786 (2016)


BindingDB Entry DOI: 10.7270/Q20V8BPC
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM233217
PNG
(US9346786, 21)
Show SMILES CCN([C@@H]1CN(C[C@H]1c1ccc(Cl)cc1)C(=O)C1CCN(CC1)c1ccc(cn1)C#N)C(=O)Oc1ccc(F)cc1 |r|
Show InChI InChI=1/C31H31ClFN5O3/c1-2-38(31(40)41-26-10-8-25(33)9-11-26)28-20-37(19-27(28)22-4-6-24(32)7-5-22)30(39)23-13-15-36(16-14-23)29-12-3-21(17-34)18-35-29/h3-12,18,23,27-28H,2,13-16,19-20H2,1H3/t27-,28+/s2
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2 -46.2n/an/an/an/an/a7.44



Hoffmann-La Roche Inc.

US Patent


Assay Description
hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK ...


US Patent US9346786 (2016)


BindingDB Entry DOI: 10.7270/Q20V8BPC
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50077310
PNG
(CHEMBL3416869)
Show SMILES CN(C)CCNC(=O)Cn1cc(C(=O)N2CCC3(CC2)OCc2ccccc32)c2ccc(Cl)cc12
Show InChI InChI=1S/C27H31ClN4O3/c1-30(2)14-11-29-25(33)17-32-16-22(21-8-7-20(28)15-24(21)32)26(34)31-12-9-27(10-13-31)23-6-4-3-5-19(23)18-35-27/h3-8,15-16H,9-14,17-18H2,1-2H3,(H,29,33)
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2n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in HEK293 cell membranes after 1 hr by scintillation proximity assay


J Med Chem 58: 2275-89 (2015)


Article DOI: 10.1021/jm501745f
BindingDB Entry DOI: 10.7270/Q2JW8GK0
More data for this
Ligand-Target Pair
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