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Compile Data Set for Download or QSAR

Found 23 hits with Last Name = 'hubbard' and Initial = 't'   
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
Substance-P receptor


(Homo sapiens (Human))
BDBM50470670
PNG
(CHEMBL149557)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)-c1ccsc1
Show InChI InChI=1S/C23H26N2OS/c1-26-22-10-9-18(19-11-13-27-16-19)14-20(22)15-25-21-8-5-12-24-23(21)17-6-3-2-4-7-17/h2-4,6-7,9-11,13-14,16,21,23-25H,5,8,12,15H2,1H3/t21-,23-/m0/s1
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0.0316n/an/an/an/an/an/an/an/a



GSK UK

Curated by ChEMBL


Assay Description
Binding affinity to Tachykinin receptor 1 stably expressed in chinese hamster ovary (CHO) cells


J Med Chem 38: 4985-92 (1995)


Article DOI: 10.1021/jm00026a005
BindingDB Entry DOI: 10.7270/Q2S46VQ5
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50410193
PNG
(CHEMBL356062 | GR-203040)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)-n1cnnn1
Show InChI InChI=1S/C20H24N6O/c1-27-19-10-9-17(26-14-23-24-25-26)12-16(19)13-22-18-8-5-11-21-20(18)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,14,18,20-22H,5,8,11,13H2,1H3/t18-,20-/m0/s1
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0.0501n/an/an/an/an/an/an/an/a



GSK UK

Curated by ChEMBL


Assay Description
Binding affinity to Tachykinin receptor 1 stably expressed in chinese hamster ovary (CHO) cells


J Med Chem 38: 4985-92 (1995)


Article DOI: 10.1021/jm00026a005
BindingDB Entry DOI: 10.7270/Q2S46VQ5
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50470678
PNG
(CHEMBL146885)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)-c1c(C)noc1C
Show InChI InChI=1S/C24H29N3O2/c1-16-23(17(2)29-27-16)19-11-12-22(28-3)20(14-19)15-26-21-10-7-13-25-24(21)18-8-5-4-6-9-18/h4-6,8-9,11-12,14,21,24-26H,7,10,13,15H2,1-3H3/t21-,24-/m0/s1
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0.0501n/an/an/an/an/an/an/an/a



GSK UK

Curated by ChEMBL


Assay Description
Binding affinity to Tachykinin receptor 1 stably expressed in chinese hamster ovary (CHO) cells


J Med Chem 38: 4985-92 (1995)


Article DOI: 10.1021/jm00026a005
BindingDB Entry DOI: 10.7270/Q2S46VQ5
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50470675
PNG
(CHEMBL344536)
Show SMILES COc1ccc(Br)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
Show InChI InChI=1S/C19H23BrN2O/c1-23-18-10-9-16(20)12-15(18)13-22-17-8-5-11-21-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,21-22H,5,8,11,13H2,1H3/t17-,19-/m0/s1
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0.0501n/an/an/an/an/an/an/an/a



GSK UK

Curated by ChEMBL


Assay Description
Binding affinity to Tachykinin receptor 1 stably expressed in chinese hamster ovary (CHO) cells


J Med Chem 38: 4985-92 (1995)


Article DOI: 10.1021/jm00026a005
BindingDB Entry DOI: 10.7270/Q2S46VQ5
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50470669
PNG
(CHEMBL359188)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)-c1ccncc1
Show InChI InChI=1S/C24H27N3O/c1-28-23-10-9-20(18-11-14-25-15-12-18)16-21(23)17-27-22-8-5-13-26-24(22)19-6-3-2-4-7-19/h2-4,6-7,9-12,14-16,22,24,26-27H,5,8,13,17H2,1H3/t22-,24-/m0/s1
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0.0631n/an/an/an/an/an/an/an/a



GSK UK

Curated by ChEMBL


Assay Description
Binding affinity to Tachykinin receptor 1 stably expressed in chinese hamster ovary (CHO) cells


J Med Chem 38: 4985-92 (1995)


Article DOI: 10.1021/jm00026a005
BindingDB Entry DOI: 10.7270/Q2S46VQ5
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50470683
PNG
(CHEMBL356786)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)-c1ccoc1
Show InChI InChI=1S/C23H26N2O2/c1-26-22-10-9-18(19-11-13-27-16-19)14-20(22)15-25-21-8-5-12-24-23(21)17-6-3-2-4-7-17/h2-4,6-7,9-11,13-14,16,21,23-25H,5,8,12,15H2,1H3/t21-,23-/m0/s1
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0.0631n/an/an/an/an/an/an/an/a



GSK UK

Curated by ChEMBL


Assay Description
Binding affinity to Tachykinin receptor 1 stably expressed in chinese hamster ovary (CHO) cells


J Med Chem 38: 4985-92 (1995)


Article DOI: 10.1021/jm00026a005
BindingDB Entry DOI: 10.7270/Q2S46VQ5
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50470672
PNG
(CHEMBL434884)
Show SMILES COc1ccc(SC)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
Show InChI InChI=1S/C20H26N2OS/c1-23-19-11-10-17(24-2)13-16(19)14-22-18-9-6-12-21-20(18)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18,20-22H,6,9,12,14H2,1-2H3/t18-,20-/m0/s1
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0.0794n/an/an/an/an/an/an/an/a



GSK UK

Curated by ChEMBL


Assay Description
Binding affinity to Tachykinin receptor 1 stably expressed in chinese hamster ovary (CHO) cells


J Med Chem 38: 4985-92 (1995)


Article DOI: 10.1021/jm00026a005
BindingDB Entry DOI: 10.7270/Q2S46VQ5
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50470667
PNG
(CHEMBL424301)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)-n1ncnn1
Show InChI InChI=1S/C20H24N6O/c1-27-19-10-9-17(26-24-14-23-25-26)12-16(19)13-22-18-8-5-11-21-20(18)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,14,18,20-22H,5,8,11,13H2,1H3/t18-,20-/m0/s1
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0.126n/an/an/an/an/an/an/an/a



GSK UK

Curated by ChEMBL


Assay Description
Binding affinity to Tachykinin receptor 1 stably expressed in chinese hamster ovary (CHO) cells


J Med Chem 38: 4985-92 (1995)


Article DOI: 10.1021/jm00026a005
BindingDB Entry DOI: 10.7270/Q2S46VQ5
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50470677
PNG
(CHEMBL147776)
Show SMILES COc1ccc(F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
Show InChI InChI=1S/C19H23FN2O/c1-23-18-10-9-16(20)12-15(18)13-22-17-8-5-11-21-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,21-22H,5,8,11,13H2,1H3/t17-,19-/m0/s1
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0.158n/an/an/an/an/an/an/an/a



GSK UK

Curated by ChEMBL


Assay Description
Binding affinity to Tachykinin receptor 1 stably expressed in chinese hamster ovary (CHO) cells


J Med Chem 38: 4985-92 (1995)


Article DOI: 10.1021/jm00026a005
BindingDB Entry DOI: 10.7270/Q2S46VQ5
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50470676
PNG
(CHEMBL359255)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)-n1cncn1
Show InChI InChI=1S/C21H25N5O/c1-27-20-10-9-18(26-15-22-14-25-26)12-17(20)13-24-19-8-5-11-23-21(19)16-6-3-2-4-7-16/h2-4,6-7,9-10,12,14-15,19,21,23-24H,5,8,11,13H2,1H3/t19-,21-/m0/s1
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0.158n/an/an/an/an/an/an/an/a



GSK UK

Curated by ChEMBL


Assay Description
Binding affinity to Tachykinin receptor 1 stably expressed in chinese hamster ovary (CHO) cells


J Med Chem 38: 4985-92 (1995)


Article DOI: 10.1021/jm00026a005
BindingDB Entry DOI: 10.7270/Q2S46VQ5
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50470671
PNG
(CHEMBL358575)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)-c1cncnc1
Show InChI InChI=1S/C23H26N4O/c1-28-22-10-9-18(20-13-24-16-25-14-20)12-19(22)15-27-21-8-5-11-26-23(21)17-6-3-2-4-7-17/h2-4,6-7,9-10,12-14,16,21,23,26-27H,5,8,11,15H2,1H3/t21-,23-/m0/s1
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0.158n/an/an/an/an/an/an/an/a



GSK UK

Curated by ChEMBL


Assay Description
Binding affinity to Tachykinin receptor 1 stably expressed in chinese hamster ovary (CHO) cells


J Med Chem 38: 4985-92 (1995)


Article DOI: 10.1021/jm00026a005
BindingDB Entry DOI: 10.7270/Q2S46VQ5
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50000041
PNG
((+) (2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-a...)
Show SMILES COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1
Show InChI InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3/t17-,19-/m0/s1
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0.170n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human NK1 receptor was determined


Bioorg Med Chem Lett 5: 2671-2676 (1995)


Article DOI: 10.1016/0960-894X(95)00481-8
BindingDB Entry DOI: 10.7270/Q2V40V5B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Substance-P receptor


(Homo sapiens (Human))
BDBM50470681
PNG
(CHEMBL357029)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)-c1nnnn1C
Show InChI InChI=1S/C21H26N6O/c1-27-21(24-25-26-27)16-10-11-19(28-2)17(13-16)14-23-18-9-6-12-22-20(18)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18,20,22-23H,6,9,12,14H2,1-2H3/t18-,20-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



GSK UK

Curated by ChEMBL


Assay Description
Binding affinity to Tachykinin receptor 1 stably expressed in chinese hamster ovary (CHO) cells


J Med Chem 38: 4985-92 (1995)


Article DOI: 10.1021/jm00026a005
BindingDB Entry DOI: 10.7270/Q2S46VQ5
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50000041
PNG
((+) (2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-a...)
Show SMILES COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1
Show InChI InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3/t17-,19-/m0/s1
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0.251n/an/an/an/an/an/an/an/a



GSK UK

Curated by ChEMBL


Assay Description
Binding affinity to Tachykinin receptor 1 stably expressed in chinese hamster ovary (CHO) cells


J Med Chem 38: 4985-92 (1995)


Article DOI: 10.1021/jm00026a005
BindingDB Entry DOI: 10.7270/Q2S46VQ5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Substance-P receptor


(Homo sapiens (Human))
BDBM50470674
PNG
(CHEMBL342966)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)-c1ccco1
Show InChI InChI=1S/C23H26N2O2/c1-26-21-12-11-18(22-10-6-14-27-22)15-19(21)16-25-20-9-5-13-24-23(20)17-7-3-2-4-8-17/h2-4,6-8,10-12,14-15,20,23-25H,5,9,13,16H2,1H3/t20-,23-/m0/s1
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0.501n/an/an/an/an/an/an/an/a



GSK UK

Curated by ChEMBL


Assay Description
Binding affinity to Tachykinin receptor 1 stably expressed in chinese hamster ovary (CHO) cells


J Med Chem 38: 4985-92 (1995)


Article DOI: 10.1021/jm00026a005
BindingDB Entry DOI: 10.7270/Q2S46VQ5
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50470680
PNG
(CHEMBL343404)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)S(C)(=O)=O
Show InChI InChI=1S/C20H26N2O3S/c1-25-19-11-10-17(26(2,23)24)13-16(19)14-22-18-9-6-12-21-20(18)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18,20-22H,6,9,12,14H2,1-2H3/t18-,20-/m0/s1
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0.501n/an/an/an/an/an/an/an/a



GSK UK

Curated by ChEMBL


Assay Description
Binding affinity to Tachykinin receptor 1 stably expressed in chinese hamster ovary (CHO) cells


J Med Chem 38: 4985-92 (1995)


Article DOI: 10.1021/jm00026a005
BindingDB Entry DOI: 10.7270/Q2S46VQ5
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50000041
PNG
((+) (2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-a...)
Show SMILES COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1
Show InChI InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3/t17-,19-/m0/s1
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0.794n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity measured by displacement of tritiated radiolabeled substance P from cloned human NK1 receptor expressed in CHO cell membranes


Bioorg Med Chem Lett 5: 2671-2676 (1995)


Article DOI: 10.1016/0960-894X(95)00481-8
BindingDB Entry DOI: 10.7270/Q2V40V5B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Substance-P receptor


(Homo sapiens (Human))
BDBM50470668
PNG
(CHEMBL147619)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)-c1nccs1
Show InChI InChI=1S/C22H25N3OS/c1-26-20-10-9-17(22-24-12-13-27-22)14-18(20)15-25-19-8-5-11-23-21(19)16-6-3-2-4-7-16/h2-4,6-7,9-10,12-14,19,21,23,25H,5,8,11,15H2,1H3/t19-,21-/m0/s1
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0.794n/an/an/an/an/an/an/an/a



GSK UK

Curated by ChEMBL


Assay Description
Binding affinity to Tachykinin receptor 1 stably expressed in chinese hamster ovary (CHO) cells


J Med Chem 38: 4985-92 (1995)


Article DOI: 10.1021/jm00026a005
BindingDB Entry DOI: 10.7270/Q2S46VQ5
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50470673
PNG
(CHEMBL144793)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)-c1c(C)nn(C)c1C
Show InChI InChI=1S/C25H32N4O/c1-17-24(18(2)29(3)28-17)20-12-13-23(30-4)21(15-20)16-27-22-11-8-14-26-25(22)19-9-6-5-7-10-19/h5-7,9-10,12-13,15,22,25-27H,8,11,14,16H2,1-4H3/t22-,25-/m0/s1
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0.794n/an/an/an/an/an/an/an/a



GSK UK

Curated by ChEMBL


Assay Description
Binding affinity to Tachykinin receptor 1 stably expressed in chinese hamster ovary (CHO) cells


J Med Chem 38: 4985-92 (1995)


Article DOI: 10.1021/jm00026a005
BindingDB Entry DOI: 10.7270/Q2S46VQ5
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50470679
PNG
(CHEMBL146210)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)-c1nccn1C
Show InChI InChI=1S/C23H28N4O/c1-27-14-13-25-23(27)18-10-11-21(28-2)19(15-18)16-26-20-9-6-12-24-22(20)17-7-4-3-5-8-17/h3-5,7-8,10-11,13-15,20,22,24,26H,6,9,12,16H2,1-2H3/t20-,22-/m0/s1
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2n/an/an/an/an/an/an/an/a



GSK UK

Curated by ChEMBL


Assay Description
Binding affinity to Tachykinin receptor 1 stably expressed in chinese hamster ovary (CHO) cells


J Med Chem 38: 4985-92 (1995)


Article DOI: 10.1021/jm00026a005
BindingDB Entry DOI: 10.7270/Q2S46VQ5
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50470682
PNG
(CHEMBL343219)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)-c1nnn(C)n1
Show InChI InChI=1S/C21H26N6O/c1-27-25-21(24-26-27)16-10-11-19(28-2)17(13-16)14-23-18-9-6-12-22-20(18)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18,20,22-23H,6,9,12,14H2,1-2H3/t18-,20-/m0/s1
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2.5n/an/an/an/an/an/an/an/a



GSK UK

Curated by ChEMBL


Assay Description
Binding affinity to Tachykinin receptor 1 stably expressed in chinese hamster ovary (CHO) cells


J Med Chem 38: 4985-92 (1995)


Article DOI: 10.1021/jm00026a005
BindingDB Entry DOI: 10.7270/Q2S46VQ5
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50213785
PNG
(CHEMBL91475)
Show SMILES COc1ccccc1CN[C@H]1CCCN[C@]11CCc2ccccc12
Show InChI InChI=1S/C21H26N2O/c1-24-19-10-5-3-8-17(19)15-22-20-11-6-14-23-21(20)13-12-16-7-2-4-9-18(16)21/h2-5,7-10,20,22-23H,6,11-15H2,1H3/t20-,21-/m0/s1
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Similars

Article
40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity measured by displacement of tritiated radiolabeled substance P from cloned human NK1 receptor expressed in CHO cell membranes


Bioorg Med Chem Lett 5: 2671-2676 (1995)


Article DOI: 10.1016/0960-894X(95)00481-8
BindingDB Entry DOI: 10.7270/Q2V40V5B
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50213784
PNG
(CHEMBL91840)
Show SMILES COc1ccccc1CN[C@H]1CCCN[C@@]11CCc2ccccc12
Show InChI InChI=1S/C21H26N2O/c1-24-19-10-5-3-8-17(19)15-22-20-11-6-14-23-21(20)13-12-16-7-2-4-9-18(16)21/h2-5,7-10,20,22-23H,6,11-15H2,1H3/t20-,21+/m0/s1
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<1.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity measured by displacement of tritiated radiolabeled substance P from cloned human NK1 receptor expressed in CHO cell membranes


Bioorg Med Chem Lett 5: 2671-2676 (1995)


Article DOI: 10.1016/0960-894X(95)00481-8
BindingDB Entry DOI: 10.7270/Q2V40V5B
More data for this
Ligand-Target Pair