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Compile Data Set for Download or QSAR

Found 159 hits with Last Name = 'malherbe' and Initial = 'p'   
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
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 Inc

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
Substance-P receptor


(Homo sapiens (Human))
BDBM50401082
PNG
(CHEMBL2203704)
Show SMILES C[C@H]1CN(CCN1S(C)(=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/C31H33F7N4O3S/c1-18-11-23(32)7-8-24(18)25-15-27(41-9-10-42(19(2)17-41)46(6,44)45)39-16-26(25)40(5)28(43)29(3,4)20-12-21(30(33,34)35)14-22(13-20)31(36,37)38/h7-8,11-16,19H,9-10,17H2,1-6H3/t19-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Displacement of radioligand [3H]SP from wild type human NK1 receptor expressed in HEK293 cells


J Med Chem 55: 5061-76 (2012)


Article DOI: 10.1021/jm2017072
BindingDB Entry DOI: 10.7270/Q2959JP4
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50401078
PNG
(CHEMBL2203708)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C30H31F7N4O3S/c1-18-12-22(31)6-7-23(18)24-16-26(40-8-10-41(11-9-40)45(5,43)44)38-17-25(24)39(4)27(42)28(2,3)19-13-20(29(32,33)34)15-21(14-19)30(35,36)37/h6-7,12-17H,8-11H2,1-5H3
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0.400n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Displacement of radioligand [3H]SP from wild type human NK1 receptor expressed in HEK293 cells


J Med Chem 55: 5061-76 (2012)


Article DOI: 10.1021/jm2017072
BindingDB Entry DOI: 10.7270/Q2959JP4
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50000040
PNG
(((2S,3S)-2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES COc1ccccc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3/t27-,28-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Displacement of radioligand [3H]SP from wild type human NK1 receptor expressed in HEK293 cells


J Med Chem 55: 5061-76 (2012)


Article DOI: 10.1021/jm2017072
BindingDB Entry DOI: 10.7270/Q2959JP4
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
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 Inc

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))
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
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 Inc

Curated by ChEMBL


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


J Med Chem 55: 5061-76 (2012)


Article DOI: 10.1021/jm2017072
BindingDB Entry DOI: 10.7270/Q2959JP4
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
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 Inc

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
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
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 Inc

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
Substance-P receptor


(Homo sapiens (Human))
BDBM50401079
PNG
(CHEMBL2203707)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)N1CCN(C[C@H]1CO)S(C)(=O)=O
Show InChI InChI=1S/C31H33F7N4O4S/c1-18-10-22(32)6-7-24(18)25-14-27(42-9-8-41(47(5,45)46)16-23(42)17-43)39-15-26(25)40(4)28(44)29(2,3)19-11-20(30(33,34)35)13-21(12-19)31(36,37)38/h6-7,10-15,23,43H,8-9,16-17H2,1-5H3/t23-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Displacement of radioligand [3H]SP from wild type human NK1 receptor expressed in HEK293 cells


J Med Chem 55: 5061-76 (2012)


Article DOI: 10.1021/jm2017072
BindingDB Entry DOI: 10.7270/Q2959JP4
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50401083
PNG
(CHEMBL2203703)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)N1CC[C@H](O)[C@H]1CO
Show InChI InChI=1S/C30H30F7N3O3/c1-16-9-20(31)5-6-21(16)22-13-26(40-8-7-25(42)24(40)15-41)38-14-23(22)39(4)27(43)28(2,3)17-10-18(29(32,33)34)12-19(11-17)30(35,36)37/h5-6,9-14,24-25,41-42H,7-8,15H2,1-4H3/t24-,25+/m1/s1
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0.700n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Displacement of radioligand [3H]SP from wild type human NK1 receptor expressed in HEK293 cells


J Med Chem 55: 5061-76 (2012)


Article DOI: 10.1021/jm2017072
BindingDB Entry DOI: 10.7270/Q2959JP4
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50401083
PNG
(CHEMBL2203703)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)N1CC[C@H](O)[C@H]1CO
Show InChI InChI=1S/C30H30F7N3O3/c1-16-9-20(31)5-6-21(16)22-13-26(40-8-7-25(42)24(40)15-41)38-14-23(22)39(4)27(43)28(2,3)17-10-18(29(32,33)34)12-19(11-17)30(35,36)37/h5-6,9-14,24-25,41-42H,7-8,15H2,1-4H3/t24-,25+/m1/s1
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0.700n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Binding affinity at human NK1 receptor


J Med Chem 55: 5061-76 (2012)


Article DOI: 10.1021/jm2017072
BindingDB Entry DOI: 10.7270/Q2959JP4
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
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 Inc

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))
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 Inc

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
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
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 Inc

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
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
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 Inc

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))
BDBM50401079
PNG
(CHEMBL2203707)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)N1CCN(C[C@H]1CO)S(C)(=O)=O
Show InChI InChI=1S/C31H33F7N4O4S/c1-18-10-22(32)6-7-24(18)25-14-27(42-9-8-41(47(5,45)46)16-23(42)17-43)39-15-26(25)40(4)28(44)29(2,3)19-11-20(30(33,34)35)13-21(12-19)31(36,37)38/h6-7,10-15,23,43H,8-9,16-17H2,1-5H3/t23-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


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


J Med Chem 55: 5061-76 (2012)


Article DOI: 10.1021/jm2017072
BindingDB Entry DOI: 10.7270/Q2959JP4
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50401080
PNG
(CHEMBL2203706)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)N1CC[C@H](O)C1
Show InChI InChI=1S/C29H28F7N3O2/c1-16-9-20(30)5-6-22(16)23-13-25(39-8-7-21(40)15-39)37-14-24(23)38(4)26(41)27(2,3)17-10-18(28(31,32)33)12-19(11-17)29(34,35)36/h5-6,9-14,21,40H,7-8,15H2,1-4H3/t21-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Displacement of radioligand [3H]SP from wild type human NK1 receptor expressed in HEK293 cells


J Med Chem 55: 5061-76 (2012)


Article DOI: 10.1021/jm2017072
BindingDB Entry DOI: 10.7270/Q2959JP4
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50401077
PNG
(CHEMBL2203709)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)N1CCC2(CC1)OCCS2(=O)=O
Show InChI InChI=1S/C32H32F7N3O4S/c1-19-13-23(33)5-6-24(19)25-17-27(42-9-7-30(8-10-42)46-11-12-47(30,44)45)40-18-26(25)41(4)28(43)29(2,3)20-14-21(31(34,35)36)16-22(15-20)32(37,38)39/h5-6,13-18H,7-12H2,1-4H3
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1.40n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Displacement of radioligand [3H]SP from wild type human NK1 receptor expressed in HEK293 cells


J Med Chem 55: 5061-76 (2012)


Article DOI: 10.1021/jm2017072
BindingDB Entry DOI: 10.7270/Q2959JP4
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
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 Inc

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
Substance-P receptor


(Homo sapiens (Human))
BDBM50401081
PNG
(CHEMBL2203705)
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@H]1CO
Show InChI InChI=1S/C30H30F7N3O2/c1-17-10-21(31)7-8-23(17)24-14-26(40-9-5-6-22(40)16-41)38-15-25(24)39(4)27(42)28(2,3)18-11-19(29(32,33)34)13-20(12-18)30(35,36)37/h7-8,10-15,22,41H,5-6,9,16H2,1-4H3/t22-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Displacement of radioligand [3H]SP from wild type human NK1 receptor expressed in HEK293 cells


J Med Chem 55: 5061-76 (2012)


Article DOI: 10.1021/jm2017072
BindingDB Entry DOI: 10.7270/Q2959JP4
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50401081
PNG
(CHEMBL2203705)
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@H]1CO
Show InChI InChI=1S/C30H30F7N3O2/c1-17-10-21(31)7-8-23(17)24-14-26(40-9-5-6-22(40)16-41)38-15-25(24)39(4)27(42)28(2,3)18-11-19(29(32,33)34)13-20(12-18)30(35,36)37/h7-8,10-15,22,41H,5-6,9,16H2,1-4H3/t22-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


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


J Med Chem 55: 5061-76 (2012)


Article DOI: 10.1021/jm2017072
BindingDB Entry DOI: 10.7270/Q2959JP4
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 Inc

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))
BDBM50401082
PNG
(CHEMBL2203704)
Show SMILES C[C@H]1CN(CCN1S(C)(=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/C31H33F7N4O3S/c1-18-11-23(32)7-8-24(18)25-15-27(41-9-10-42(19(2)17-41)46(6,44)45)39-16-26(25)40(5)28(43)29(3,4)20-12-21(30(33,34)35)14-22(13-20)31(36,37)38/h7-8,11-16,19H,9-10,17H2,1-6H3/t19-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


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


J Med Chem 55: 5061-76 (2012)


Article DOI: 10.1021/jm2017072
BindingDB Entry DOI: 10.7270/Q2959JP4
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 Inc

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
Substance-P receptor


(Homo sapiens (Human))
BDBM50329164
PNG
(2-(3,5-bis(trifluoromethyl)phenyl)-N-((3R,4S)-4-(4...)
Show SMILES CN([C@H]1CN(C[C@@H]1c1ccc(F)cc1)C(=O)N1CCN(CC1)S(C)(=O)=O)C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C29H33F7N4O4S/c1-27(2,19-13-20(28(31,32)33)15-21(14-19)29(34,35)36)25(41)37(3)24-17-39(16-23(24)18-5-7-22(30)8-6-18)26(42)38-9-11-40(12-10-38)45(4,43)44/h5-8,13-15,23-24H,9-12,16-17H2,1-4H3/t23-,24+/m1/s1
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2.10n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

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))
BDBM50401078
PNG
(CHEMBL2203708)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C30H31F7N4O3S/c1-18-12-22(31)6-7-23(18)24-16-26(40-8-10-41(11-9-40)45(5,43)44)38-17-25(24)39(4)27(42)28(2,3)19-13-20(29(32,33)34)15-21(14-19)30(35,36)37/h6-7,12-17H,8-11H2,1-5H3
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2.40n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


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


J Med Chem 55: 5061-76 (2012)


Article DOI: 10.1021/jm2017072
BindingDB Entry DOI: 10.7270/Q2959JP4
More data for this
Ligand-Target Pair
TACR3


(GUINEA PIG)
BDBM50299469
PNG
(4-[4-(acetylmethyl-amino)-piperidin-1-yl]-2-(3,4-d...)
Show SMILES CN(Cc1ccc(F)c(c1)C(F)(F)F)C(=O)C(C)(CCN1CCC(CC1)N(C)C(C)=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C28H33Cl2F4N3O2/c1-18(38)36(4)21-9-12-37(13-10-21)14-11-27(2,20-6-7-23(29)24(30)16-20)26(39)35(3)17-19-5-8-25(31)22(15-19)28(32,33)34/h5-8,15-16,21H,9-14,17H2,1-4H3
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2.70n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

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))
BDBM50401083
PNG
(CHEMBL2203703)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)N1CC[C@H](O)[C@H]1CO
Show InChI InChI=1S/C30H30F7N3O3/c1-16-9-20(31)5-6-21(16)22-13-26(40-8-7-25(42)24(40)15-41)38-14-23(22)39(4)27(43)28(2,3)17-10-18(29(32,33)34)12-19(11-17)30(35,36)37/h5-6,9-14,24-25,41-42H,7-8,15H2,1-4H3/t24-,25+/m1/s1
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2.90n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


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


J Med Chem 55: 5061-76 (2012)


Article DOI: 10.1021/jm2017072
BindingDB Entry DOI: 10.7270/Q2959JP4
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50401083
PNG
(CHEMBL2203703)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)N1CC[C@H](O)[C@H]1CO
Show InChI InChI=1S/C30H30F7N3O3/c1-16-9-20(31)5-6-21(16)22-13-26(40-8-7-25(42)24(40)15-41)38-14-23(22)39(4)27(43)28(2,3)17-10-18(29(32,33)34)12-19(11-17)30(35,36)37/h5-6,9-14,24-25,41-42H,7-8,15H2,1-4H3/t24-,25+/m1/s1
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2.90n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Binding affinity to wild type human NK3 receptor


J Med Chem 55: 5061-76 (2012)


Article DOI: 10.1021/jm2017072
BindingDB Entry DOI: 10.7270/Q2959JP4
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50051293
PNG
((S)-(-)-N-(R-ethylbenzyl)-3-hydroxy-2-phenylquinol...)
Show SMILES CC[C@H](NC(=O)c1c(O)c(nc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/t20-/m0/s1
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3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

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
Substance-P receptor


(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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3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Displacement of radioligand [3H]SP from wild type human NK1 receptor expressed in HEK293 cells


J Med Chem 55: 5061-76 (2012)


Article DOI: 10.1021/jm2017072
BindingDB Entry DOI: 10.7270/Q2959JP4
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50299469
PNG
(4-[4-(acetylmethyl-amino)-piperidin-1-yl]-2-(3,4-d...)
Show SMILES CN(Cc1ccc(F)c(c1)C(F)(F)F)C(=O)C(C)(CCN1CCC(CC1)N(C)C(C)=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C28H33Cl2F4N3O2/c1-18(38)36(4)21-9-12-37(13-10-21)14-11-27(2,20-6-7-23(29)24(30)16-20)26(39)35(3)17-19-5-8-25(31)22(15-19)28(32,33)34/h5-8,15-16,21H,9-14,17H2,1-4H3
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3.10n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

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
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50084137
PNG
(2-Methyl-6-(phenylethynyl)pyridine | 2-Methyl-6-ph...)
Show SMILES Cc1cccc(n1)C#Cc1ccccc1
Show InChI InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3
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3.10n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by PDSP Ki Database




J Pharmacol Exp Ther 315: 711-21 (2005)


Article DOI: 10.1124/jpet.105.089839
BindingDB Entry DOI: 10.7270/Q2BC3X4M
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50084137
PNG
(2-Methyl-6-(phenylethynyl)pyridine | 2-Methyl-6-ph...)
Show SMILES Cc1cccc(n1)C#Cc1ccccc1
Show InChI InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3
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3.30n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by PDSP Ki Database




J Pharmacol Exp Ther 315: 711-21 (2005)


Article DOI: 10.1124/jpet.105.089839
BindingDB Entry DOI: 10.7270/Q2BC3X4M
More data for this
Ligand-Target Pair
TACR3


(GUINEA PIG)
BDBM50299469
PNG
(4-[4-(acetylmethyl-amino)-piperidin-1-yl]-2-(3,4-d...)
Show SMILES CN(Cc1ccc(F)c(c1)C(F)(F)F)C(=O)C(C)(CCN1CCC(CC1)N(C)C(C)=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C28H33Cl2F4N3O2/c1-18(38)36(4)21-9-12-37(13-10-21)14-11-27(2,20-6-7-23(29)24(30)16-20)26(39)35(3)17-19-5-8-25(31)22(15-19)28(32,33)34/h5-8,15-16,21H,9-14,17H2,1-4H3
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3.5n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

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))
BDBM50401077
PNG
(CHEMBL2203709)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)N1CCC2(CC1)OCCS2(=O)=O
Show InChI InChI=1S/C32H32F7N3O4S/c1-19-13-23(33)5-6-24(19)25-17-27(42-9-7-30(8-10-42)46-11-12-47(30,44)45)40-18-26(25)41(4)28(43)29(2,3)20-14-21(31(34,35)36)16-22(15-20)32(37,38)39/h5-6,13-18H,7-12H2,1-4H3
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3.5n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


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


J Med Chem 55: 5061-76 (2012)


Article DOI: 10.1021/jm2017072
BindingDB Entry DOI: 10.7270/Q2959JP4
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50051293
PNG
((S)-(-)-N-(R-ethylbenzyl)-3-hydroxy-2-phenylquinol...)
Show SMILES CC[C@H](NC(=O)c1c(O)c(nc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/t20-/m0/s1
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3.60n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


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


J Med Chem 55: 5061-76 (2012)


Article DOI: 10.1021/jm2017072
BindingDB Entry DOI: 10.7270/Q2959JP4
More data for this
Ligand-Target Pair
TACR3


(GUINEA PIG)
BDBM50051293
PNG
((S)-(-)-N-(R-ethylbenzyl)-3-hydroxy-2-phenylquinol...)
Show SMILES CC[C@H](NC(=O)c1c(O)c(nc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/t20-/m0/s1
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3.80n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

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
TACR3


(GUINEA PIG)
BDBM50051293
PNG
((S)-(-)-N-(R-ethylbenzyl)-3-hydroxy-2-phenylquinol...)
Show SMILES CC[C@H](NC(=O)c1c(O)c(nc2ccccc12)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/t20-/m0/s1
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5n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

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
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50122758
PNG
(2-methyl-4-(pyridin-3-ylethynyl)thiazole | 3-(2-(2...)
Show SMILES Cc1nc(cs1)C#Cc1cccnc1
Show InChI InChI=1S/C11H8N2S/c1-9-13-11(8-14-9)5-4-10-3-2-6-12-7-10/h2-3,6-8H,1H3
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5.30n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by PDSP Ki Database




J Pharmacol Exp Ther 315: 711-21 (2005)


Article DOI: 10.1124/jpet.105.089839
BindingDB Entry DOI: 10.7270/Q2BC3X4M
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50122758
PNG
(2-methyl-4-(pyridin-3-ylethynyl)thiazole | 3-(2-(2...)
Show SMILES Cc1nc(cs1)C#Cc1cccnc1
Show InChI InChI=1S/C11H8N2S/c1-9-13-11(8-14-9)5-4-10-3-2-6-12-7-10/h2-3,6-8H,1H3
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5.40n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by PDSP Ki Database




J Pharmacol Exp Ther 315: 711-21 (2005)


Article DOI: 10.1124/jpet.105.089839
BindingDB Entry DOI: 10.7270/Q2BC3X4M
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50084137
PNG
(2-Methyl-6-(phenylethynyl)pyridine | 2-Methyl-6-ph...)
Show SMILES Cc1cccc(n1)C#Cc1ccccc1
Show InChI InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3
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6.70n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by PDSP Ki Database




J Pharmacol Exp Ther 315: 711-21 (2005)


Article DOI: 10.1124/jpet.105.089839
BindingDB Entry DOI: 10.7270/Q2BC3X4M
More data for this
Ligand-Target Pair
TACR3


(GUINEA PIG)
BDBM50299470
PNG
(4-[4-(acetylmethyl-amino)-piperidin-1-yl]-N-(2-chl...)
Show SMILES CN(Cc1ccccc1Cl)C(=O)C(C)(CCN1CCC(CC1)N(C)C(C)=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C27H34Cl3N3O2/c1-19(34)32(4)22-11-14-33(15-12-22)16-13-27(2,21-9-10-24(29)25(30)17-21)26(35)31(3)18-20-7-5-6-8-23(20)28/h5-10,17,22H,11-16,18H2,1-4H3
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8n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

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
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50084137
PNG
(2-Methyl-6-(phenylethynyl)pyridine | 2-Methyl-6-ph...)
Show SMILES Cc1cccc(n1)C#Cc1ccccc1
Show InChI InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3
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8.70n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by PDSP Ki Database




J Pharmacol Exp Ther 315: 711-21 (2005)


Article DOI: 10.1124/jpet.105.089839
BindingDB Entry DOI: 10.7270/Q2BC3X4M
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 1


(Homo sapiens (Human))
BDBM17660
PNG
((2S)-2-amino-3-(3,5-dioxo-1,2,4-oxadiazolidin-2-yl...)
Show SMILES N[C@@H](Cn1oc(=O)[nH]c1=O)C(O)=O
Show InChI InChI=1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1
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10n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by PDSP Ki Database




J Neurochem 75: 2590-601 (2000)


Article DOI: 10.1046/j.1471-4159.2000.0752590.x
BindingDB Entry DOI: 10.7270/Q2J67FGZ
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50299470
PNG
(4-[4-(acetylmethyl-amino)-piperidin-1-yl]-N-(2-chl...)
Show SMILES CN(Cc1ccccc1Cl)C(=O)C(C)(CCN1CCC(CC1)N(C)C(C)=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C27H34Cl3N3O2/c1-19(34)32(4)22-11-14-33(15-12-22)16-13-27(2,21-9-10-24(29)25(30)17-21)26(35)31(3)18-20-7-5-6-8-23(20)28/h5-10,17,22H,11-16,18H2,1-4H3
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10.4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

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)
BDBM50299470
PNG
(4-[4-(acetylmethyl-amino)-piperidin-1-yl]-N-(2-chl...)
Show SMILES CN(Cc1ccccc1Cl)C(=O)C(C)(CCN1CCC(CC1)N(C)C(C)=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C27H34Cl3N3O2/c1-19(34)32(4)22-11-14-33(15-12-22)16-13-27(2,21-9-10-24(29)25(30)17-21)26(35)31(3)18-20-7-5-6-8-23(20)28/h5-10,17,22H,11-16,18H2,1-4H3
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11.9n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

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))
BDBM50401080
PNG
(CHEMBL2203706)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)N1CC[C@H](O)C1
Show InChI InChI=1S/C29H28F7N3O2/c1-16-9-20(30)5-6-22(16)23-13-25(39-8-7-21(40)15-39)37-14-24(23)38(4)26(41)27(2,3)17-10-18(28(31,32)33)12-19(11-17)29(34,35)36/h5-6,9-14,21,40H,7-8,15H2,1-4H3/t21-/m0/s1
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11.9n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


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


J Med Chem 55: 5061-76 (2012)


Article DOI: 10.1021/jm2017072
BindingDB Entry DOI: 10.7270/Q2959JP4
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50122758
PNG
(2-methyl-4-(pyridin-3-ylethynyl)thiazole | 3-(2-(2...)
Show SMILES Cc1nc(cs1)C#Cc1cccnc1
Show InChI InChI=1S/C11H8N2S/c1-9-13-11(8-14-9)5-4-10-3-2-6-12-7-10/h2-3,6-8H,1H3
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14.1n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by PDSP Ki Database




J Pharmacol Exp Ther 315: 711-21 (2005)


Article DOI: 10.1124/jpet.105.089839
BindingDB Entry DOI: 10.7270/Q2BC3X4M
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50122758
PNG
(2-methyl-4-(pyridin-3-ylethynyl)thiazole | 3-(2-(2...)
Show SMILES Cc1nc(cs1)C#Cc1cccnc1
Show InChI InChI=1S/C11H8N2S/c1-9-13-11(8-14-9)5-4-10-3-2-6-12-7-10/h2-3,6-8H,1H3
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17.8n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by PDSP Ki Database




J Pharmacol Exp Ther 315: 711-21 (2005)


Article DOI: 10.1124/jpet.105.089839
BindingDB Entry DOI: 10.7270/Q2BC3X4M
More data for this
Ligand-Target Pair
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