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PubMed code 11055349

Compile data set for download or QSAR
Found 19 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Substance-K receptor


(Homo sapiens (Human))		BDBM50071484
PNG
(CHEMBL308148 | N-[(R)-4-(4-Acetylamino-4-phenyl-pi...)
Show SMILES CN(C[C@@H](CCN1CCC(CC1)(NC(C)=O)c1ccccc1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
Show InChI InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/t26-/m1/s1
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 0.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 2 in CHO cells using [3H]-neurokinin A as radioligand

Bioorg Med Chem Lett 10: 2329-32 (2001)


BindingDB Entry DOI: 10.7270/Q21Z43P9
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50093096
PNG
(2-[(1R,2S)-1-(3,5-Bis-trifluoromethyl-benzyloxymet...)
Show SMILES NC(=O)CN[C@@H](COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)[C@@H](CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H35Cl2F6N3O3/c34-27-7-6-22(16-28(27)35)26(8-11-44-12-9-31(46,10-13-44)23-4-2-1-3-5-23)29(43-18-30(42)45)20-47-19-21-14-24(32(36,37)38)17-25(15-21)33(39,40)41/h1-7,14-17,26,29,43,46H,8-13,18-20H2,(H2,42,45)/t26-,29-/m0/s1
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 0.700n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand

Bioorg Med Chem Lett 10: 2329-32 (2001)


BindingDB Entry DOI: 10.7270/Q21Z43P9
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50093095
PNG
(2-[(S)-1-(3,5-Bis-trifluoromethyl-benzyloxymethyl)...)
Show SMILES NC(=O)CN[C@H](COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C26H24F6N2O2/c27-25(28,29)20-11-17(12-21(13-20)26(30,31)32)15-36-16-22(34-14-23(33)35)24(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-13,22,24,34H,14-16H2,(H2,33,35)/t22-/m1/s1
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 0.900n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand

Bioorg Med Chem Lett 10: 2329-32 (2001)


BindingDB Entry DOI: 10.7270/Q21Z43P9
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50093088
PNG
(2-[1-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-2-(...)
Show SMILES NC(=O)CNC(COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H35Cl2F6N3O3/c34-27-7-6-22(16-28(27)35)26(8-11-44-12-9-31(46,10-13-44)23-4-2-1-3-5-23)29(43-18-30(42)45)20-47-19-21-14-24(32(36,37)38)17-25(15-21)33(39,40)41/h1-7,14-17,26,29,43,46H,8-13,18-20H2,(H2,42,45)
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 4n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand

Bioorg Med Chem Lett 10: 2329-32 (2001)


BindingDB Entry DOI: 10.7270/Q21Z43P9
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50093092
PNG
(2-[(1S,2S)-1-(3,5-Bis-trifluoromethyl-benzyloxymet...)
Show SMILES NC(=O)CN[C@H](COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)[C@@H](CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H35Cl2F6N3O3/c34-27-7-6-22(16-28(27)35)26(8-11-44-12-9-31(46,10-13-44)23-4-2-1-3-5-23)29(43-18-30(42)45)20-47-19-21-14-24(32(36,37)38)17-25(15-21)33(39,40)41/h1-7,14-17,26,29,43,46H,8-13,18-20H2,(H2,42,45)/t26-,29+/m0/s1
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 5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand

Bioorg Med Chem Lett 10: 2329-32 (2001)


BindingDB Entry DOI: 10.7270/Q21Z43P9
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))		BDBM50093087
PNG
((R)-1-(3,5-Bis-trifluoromethyl-benzyloxy)-3-(3,4-d...)
Show SMILES CO\N=C(/COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)[C@H](CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C32H32Cl2F6N2O3/c1-44-41-29(20-45-19-21-15-24(31(35,36)37)18-25(16-21)32(38,39)40)26(22-7-8-27(33)28(34)17-22)9-12-42-13-10-30(43,11-14-42)23-5-3-2-4-6-23/h2-8,15-18,26,43H,9-14,19-20H2,1H3/b41-29+/t26-/m1/s1
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 7n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 2 in CHO cells using [3H]-neurokinin A as radioligand

Bioorg Med Chem Lett 10: 2329-32 (2001)


BindingDB Entry DOI: 10.7270/Q21Z43P9
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50093091
PNG
(2-[(1R,2R)-1-(3,5-Bis-trifluoromethyl-benzyloxymet...)
Show SMILES NC(=O)CN[C@@H](COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)[C@H](CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H35Cl2F6N3O3/c34-27-7-6-22(16-28(27)35)26(8-11-44-12-9-31(46,10-13-44)23-4-2-1-3-5-23)29(43-18-30(42)45)20-47-19-21-14-24(32(36,37)38)17-25(15-21)33(39,40)41/h1-7,14-17,26,29,43,46H,8-13,18-20H2,(H2,42,45)/t26-,29+/m1/s1
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 9n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand

Bioorg Med Chem Lett 10: 2329-32 (2001)


BindingDB Entry DOI: 10.7270/Q21Z43P9
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50093087
PNG
((R)-1-(3,5-Bis-trifluoromethyl-benzyloxy)-3-(3,4-d...)
Show SMILES CO\N=C(/COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)[C@H](CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C32H32Cl2F6N2O3/c1-44-41-29(20-45-19-21-15-24(31(35,36)37)18-25(16-21)32(38,39)40)26(22-7-8-27(33)28(34)17-22)9-12-42-13-10-30(43,11-14-42)23-5-3-2-4-6-23/h2-8,15-18,26,43H,9-14,19-20H2,1H3/b41-29+/t26-/m1/s1
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 20n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand

Bioorg Med Chem Lett 10: 2329-32 (2001)


BindingDB Entry DOI: 10.7270/Q21Z43P9
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))		BDBM50093086
PNG
(1-(3,5-Bis-trifluoromethyl-benzyloxy)-3-(3,4-dichl...)
Show SMILES CO\N=C(/COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C32H32Cl2F6N2O3/c1-44-41-29(20-45-19-21-15-24(31(35,36)37)18-25(16-21)32(38,39)40)26(22-7-8-27(33)28(34)17-22)9-12-42-13-10-30(43,11-14-42)23-5-3-2-4-6-23/h2-8,15-18,26,43H,9-14,19-20H2,1H3/b41-29+
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 21n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 2 in CHO cells using [3H]-neurokinin A as radioligand

Bioorg Med Chem Lett 10: 2329-32 (2001)


BindingDB Entry DOI: 10.7270/Q21Z43P9
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50093093
PNG
(1-(3,5-Bis-trifluoromethyl-benzyloxy)-3-(3,4-dichl...)
Show SMILES OC1(CCN(CCC(C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N=O)c2ccc(Cl)c(Cl)c2)CC1)c1ccccc1
Show InChI InChI=1S/C31H30Cl2F6N2O3/c32-26-7-6-21(16-27(26)33)25(8-11-41-12-9-29(42,10-13-41)22-4-2-1-3-5-22)28(40-43)19-44-18-20-14-23(30(34,35)36)17-24(15-20)31(37,38)39/h1-7,14-17,25,28,42H,8-13,18-19H2
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 24n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 2 in CHO cells using [3H]-neurokinin A as radioligand

Bioorg Med Chem Lett 10: 2329-32 (2001)


BindingDB Entry DOI: 10.7270/Q21Z43P9
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50093086
PNG
(1-(3,5-Bis-trifluoromethyl-benzyloxy)-3-(3,4-dichl...)
Show SMILES CO\N=C(/COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C32H32Cl2F6N2O3/c1-44-41-29(20-45-19-21-15-24(31(35,36)37)18-25(16-21)32(38,39)40)26(22-7-8-27(33)28(34)17-22)9-12-42-13-10-30(43,11-14-42)23-5-3-2-4-6-23/h2-8,15-18,26,43H,9-14,19-20H2,1H3/b41-29+
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 25n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand

Bioorg Med Chem Lett 10: 2329-32 (2001)


BindingDB Entry DOI: 10.7270/Q21Z43P9
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50093090
PNG
(1-(3,5-Bis-trifluoromethyl-benzyloxy)-3-(3,4-dichl...)
Show SMILES CO\N=C(\COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C32H32Cl2F6N2O3/c1-44-41-29(20-45-19-21-15-24(31(35,36)37)18-25(16-21)32(38,39)40)26(22-7-8-27(33)28(34)17-22)9-12-42-13-10-30(43,11-14-42)23-5-3-2-4-6-23/h2-8,15-18,26,43H,9-14,19-20H2,1H3/b41-29-
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 25n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand

Bioorg Med Chem Lett 10: 2329-32 (2001)


BindingDB Entry DOI: 10.7270/Q21Z43P9
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50093089
PNG
((S)-1-(3,5-Bis-trifluoromethyl-benzyloxy)-3-(3,4-d...)
Show SMILES CO\N=C(/COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)[C@@H](CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C32H32Cl2F6N2O3/c1-44-41-29(20-45-19-21-15-24(31(35,36)37)18-25(16-21)32(38,39)40)26(22-7-8-27(33)28(34)17-22)9-12-42-13-10-30(43,11-14-42)23-5-3-2-4-6-23/h2-8,15-18,26,43H,9-14,19-20H2,1H3/b41-29+/t26-/m0/s1
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 33n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand

Bioorg Med Chem Lett 10: 2329-32 (2001)


BindingDB Entry DOI: 10.7270/Q21Z43P9
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))		BDBM50093091
PNG
(2-[(1R,2R)-1-(3,5-Bis-trifluoromethyl-benzyloxymet...)
Show SMILES NC(=O)CN[C@@H](COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)[C@H](CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H35Cl2F6N3O3/c34-27-7-6-22(16-28(27)35)26(8-11-44-12-9-31(46,10-13-44)23-4-2-1-3-5-23)29(43-18-30(42)45)20-47-19-21-14-24(32(36,37)38)17-25(15-21)33(39,40)41/h1-7,14-17,26,29,43,46H,8-13,18-20H2,(H2,42,45)/t26-,29+/m1/s1
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 34n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 2 in CHO cells using [3H]-neurokinin A as radioligand

Bioorg Med Chem Lett 10: 2329-32 (2001)


BindingDB Entry DOI: 10.7270/Q21Z43P9
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))		BDBM50093088
PNG
(2-[1-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-2-(...)
Show SMILES NC(=O)CNC(COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H35Cl2F6N3O3/c34-27-7-6-22(16-28(27)35)26(8-11-44-12-9-31(46,10-13-44)23-4-2-1-3-5-23)29(43-18-30(42)45)20-47-19-21-14-24(32(36,37)38)17-25(15-21)33(39,40)41/h1-7,14-17,26,29,43,46H,8-13,18-20H2,(H2,42,45)
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 34n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 2 in CHO cells using [3H]-neurokinin A as radioligand

Bioorg Med Chem Lett 10: 2329-32 (2001)


BindingDB Entry DOI: 10.7270/Q21Z43P9
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50093093
PNG
(1-(3,5-Bis-trifluoromethyl-benzyloxy)-3-(3,4-dichl...)
Show SMILES OC1(CCN(CCC(C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N=O)c2ccc(Cl)c(Cl)c2)CC1)c1ccccc1
Show InChI InChI=1S/C31H30Cl2F6N2O3/c32-26-7-6-21(16-27(26)33)25(8-11-41-12-9-29(42,10-13-41)22-4-2-1-3-5-22)28(40-43)19-44-18-20-14-23(30(34,35)36)17-24(15-20)31(37,38)39/h1-7,14-17,25,28,42H,8-13,18-19H2
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 34n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand

Bioorg Med Chem Lett 10: 2329-32 (2001)


BindingDB Entry DOI: 10.7270/Q21Z43P9
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))		BDBM50093093
PNG
(1-(3,5-Bis-trifluoromethyl-benzyloxy)-3-(3,4-dichl...)
Show SMILES OC1(CCN(CCC(C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N=O)c2ccc(Cl)c(Cl)c2)CC1)c1ccccc1
Show InChI InChI=1S/C31H30Cl2F6N2O3/c32-26-7-6-21(16-27(26)33)25(8-11-41-12-9-29(42,10-13-41)22-4-2-1-3-5-22)28(40-43)19-44-18-20-14-23(30(34,35)36)17-24(15-20)31(37,38)39/h1-7,14-17,25,28,42H,8-13,18-19H2
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 122n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 2 in CHO cells using [3H]-neurokinin A as radioligand

Bioorg Med Chem Lett 10: 2329-32 (2001)


BindingDB Entry DOI: 10.7270/Q21Z43P9
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))		BDBM50093093
PNG
(1-(3,5-Bis-trifluoromethyl-benzyloxy)-3-(3,4-dichl...)
Show SMILES OC1(CCN(CCC(C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N=O)c2ccc(Cl)c(Cl)c2)CC1)c1ccccc1
Show InChI InChI=1S/C31H30Cl2F6N2O3/c32-26-7-6-21(16-27(26)33)25(8-11-41-12-9-29(42,10-13-41)22-4-2-1-3-5-22)28(40-43)19-44-18-20-14-23(30(34,35)36)17-24(15-20)31(37,38)39/h1-7,14-17,25,28,42H,8-13,18-19H2
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 358n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 1 in CHO cells using [3H]-Sar SP as radioligand

Bioorg Med Chem Lett 10: 2329-32 (2001)


BindingDB Entry DOI: 10.7270/Q21Z43P9
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))		BDBM50093089
PNG
((S)-1-(3,5-Bis-trifluoromethyl-benzyloxy)-3-(3,4-d...)
Show SMILES CO\N=C(/COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)[C@@H](CCN1CCC(O)(CC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C32H32Cl2F6N2O3/c1-44-41-29(20-45-19-21-15-24(31(35,36)37)18-25(16-21)32(38,39)40)26(22-7-8-27(33)28(34)17-22)9-12-42-13-10-30(43,11-14-42)23-5-3-2-4-6-23/h2-8,15-18,26,43H,9-14,19-20H2,1H3/b41-29+/t26-/m0/s1
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 397n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 2 in CHO cells using [3H]-neurokinin A as radioligand

Bioorg Med Chem Lett 10: 2329-32 (2001)


BindingDB Entry DOI: 10.7270/Q21Z43P9
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%