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PubMed code 1851847

Compile data set for download or QSAR
Found 22 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
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50009228
PNG
(CHEMBL413846 | SP (substance P) | Spantide)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(O)=O
Show InChI InChI=1S/C60H92N16O13S/c1-36(2)31-43(53(82)72-42(59(88)89)25-30-90-3)70-50(79)34-67-51(80)44(32-37-15-6-4-7-16-37)73-54(83)45(33-38-17-8-5-9-18-38)74-52(81)40(23-24-48(63)77)69-49(78)35-68-55(84)46-21-13-29-76(46)58(87)41(20-12-27-66-60(64)65)71-56(85)47-22-14-28-75(47)57(86)39(62)19-10-11-26-61/h4-9,15-18,36,39-47H,10-14,19-35,61-62H2,1-3H3,(H2,63,77)(H,67,80)(H,68,84)(H,69,78)(H,70,79)(H,71,85)(H,72,82)(H,73,83)(H,74,81)(H,88,89)(H4,64,65,66)/t39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
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n/an/a 0.120n/an/an/an/an/an/a



Rochester

Curated by ChEMBL


Assay Description
Binding affinity for tachykinin receptor 1 from rat forebrain tissue, [125I]-BH-SP as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50009225
PNG
(3-Ethyl-1-(3-hydroxy-propyl)-2-[3-(1,3,3-trimethyl...)
Show SMILES CCn1c(\C=C\C=C2\N(C)c3ccccc3C2(C)C)[n+](CCCO)c2nc3ccccc3nc12
Show InChI InChI=1S/C28H32N5O/c1-5-32-25(17-10-16-24-28(2,3)20-12-6-9-15-23(20)31(24)4)33(18-11-19-34)27-26(32)29-21-13-7-8-14-22(21)30-27/h6-10,12-17,34H,5,11,18-19H2,1-4H3/q+1
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n/an/a 350n/an/an/an/an/an/a



Rochester

Curated by ChEMBL


Assay Description
Binding affinity for tachykinin receptor 1 from rat forebrain tissue, [125I]-BH-SP as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50009226
PNG
(1,3-Diethyl-2-[3-(1-ethyl-3,3-dimethyl-1,3-dihydro...)
Show SMILES CCN1\C(=C\C=C\c2n(CC)c3nc4ccccc4nc3[n+]2CC)C(C)(C)c2ccccc12
Show InChI InChI=1S/C28H32N5/c1-6-31-23-17-12-9-14-20(23)28(4,5)24(31)18-13-19-25-32(7-2)26-27(33(25)8-3)30-22-16-11-10-15-21(22)29-26/h9-19H,6-8H2,1-5H3/q+1
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n/an/a 390n/an/an/an/an/an/a



Rochester

Curated by ChEMBL


Assay Description
Binding affinity for tachykinin receptor 1 from rat forebrain tissue, [125I]-BH-SP as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50009234
PNG
(1-(3-Acetoxy-propyl)-3-ethyl-2-[3-(1,3,3-trimethyl...)
Show SMILES CCn1c(\C=C\C=C2\N(C)c3ccccc3C2(C)C)[n+](CCCOC(C)=O)c2nc3ccccc3nc12
Show InChI InChI=1S/C30H34N5O2/c1-6-34-27(18-11-17-26-30(3,4)22-13-7-10-16-25(22)33(26)5)35(19-12-20-37-21(2)36)29-28(34)31-23-14-8-9-15-24(23)32-29/h7-11,13-18H,6,12,19-20H2,1-5H3/q+1
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n/an/a 410n/an/an/an/an/an/a



Rochester

Curated by ChEMBL


Assay Description
Binding affinity for tachykinin receptor 1 from rat forebrain tissue, [125I]-BH-SP as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50002454
PNG
(CHEMBL386306 | D-Lys(Nicotinoyl)-Pro(3-Pyridyl)-Al...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C(Cl)C(Cl)CN1C(=O)[C@H](C)NC(=O)[C@@H]1C(CCN1C(=O)[C@H](CCCCN)NC(=O)c1cccnc1)c1cccnc1)C(O)=O
Show InChI InChI=1S/C86H103Cl2N17O14/c1-5-6-29-64(86(118)119)97-76(108)65(38-49(2)3)98-79(111)68(41-55-46-93-61-30-15-13-27-57(55)61)100-77(109)66(39-51-21-9-7-10-22-51)99-80(112)69(42-56-47-94-62-31-16-14-28-58(56)62)101-81(113)70(43-71(90)106)102-78(110)67(40-52-23-11-8-12-24-52)103-83(115)74-72(88)60(87)48-105(74)84(116)50(4)95-82(114)73-59(53-25-19-35-91-44-53)33-37-104(73)85(117)63(32-17-18-34-89)96-75(107)54-26-20-36-92-45-54/h7-16,19-28,30-31,35-36,44-47,49-50,59-60,63-70,72-74,93-94H,5-6,17-18,29,32-34,37-43,48,89H2,1-4H3,(H2,90,106)(H,95,114)(H,96,107)(H,97,108)(H,98,111)(H,99,112)(H,100,109)(H,101,113)(H,102,110)(H,103,115)(H,118,119)/t50-,59?,60?,63-,64-,65-,66-,67-,68-,69-,70-,72?,73-,74-/m0/s1
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n/an/a 500n/an/an/an/an/an/a



Rochester

Curated by ChEMBL


Assay Description
Binding affinity for tachykinin receptor 1 from rat forebrain tissue, [125I]-BH-SP as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50002462
PNG
(1,3-Diethyl-2-[3-(1,3,3-trimethyl-1,3-dihydro-indo...)
Show SMILES CCn1c(\C=C\C=C2/N(C)c3ccccc3C2(C)C)[n+](CC)c2nc3ccccc3nc12
Show InChI InChI=1S/C27H30N5/c1-6-31-24(32(7-2)26-25(31)28-20-14-9-10-15-21(20)29-26)18-12-17-23-27(3,4)19-13-8-11-16-22(19)30(23)5/h8-18H,6-7H2,1-5H3/q+1
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n/an/a 510n/an/an/an/an/an/a



Rochester

Curated by ChEMBL


Assay Description
Binding affinity for tachykinin receptor 1 from rat forebrain tissue, [125I]-BH-SP as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50009235
PNG
(1,3-Diethyl-2-[3-(3-methyl-3H-benzothiazol-2-ylide...)
Show SMILES CCn1c(\C=C\C=C2/Sc3ccccc3N2C)[n+](CC)c2nc3ccccc3nc12
Show InChI InChI=1S/C24H24N5S/c1-4-28-21(15-10-16-22-27(3)19-13-8-9-14-20(19)30-22)29(5-2)24-23(28)25-17-11-6-7-12-18(17)26-24/h6-16H,4-5H2,1-3H3/q+1
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n/an/a 700n/an/an/an/an/an/a



Rochester

Curated by ChEMBL


Assay Description
Binding affinity for tachykinin receptor 1 from rat forebrain tissue, [125I]-BH-SP as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50009227
PNG
(1-(3-Ethoxycarbonyl-propyl)-3-ethyl-2-[3-(1,3,3-tr...)
Show SMILES CCOC(=O)CCC[n+]1c(\C=C\C=C2\N(C)c3ccccc3C2(C)C)n(CC)c2nc3ccccc3nc12
Show InChI InChI=1S/C31H36N5O2/c1-6-35-27(19-12-18-26-31(3,4)22-14-8-11-17-25(22)34(26)5)36(21-13-20-28(37)38-7-2)30-29(35)32-23-15-9-10-16-24(23)33-30/h8-12,14-19H,6-7,13,20-21H2,1-5H3/q+1
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n/an/a 850n/an/an/an/an/an/a



Rochester

Curated by ChEMBL


Assay Description
Binding affinity for tachykinin receptor 1 from rat forebrain tissue, [125I]-BH-SP as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50009233
PNG
(1,3-Diethyl-2-[3-(1-methyl-2a,5-dihydro-1H-benzo[c...)
Show SMILES CCn1c(\C=C\C=C2/C3C=CCc4cccc(N2C)c34)[n+](CC)c2nc3ccccc3nc12
Show InChI InChI=1S/C28H28N5/c1-4-32-25(33(5-2)28-27(32)29-21-14-6-7-15-22(21)30-28)18-10-16-23-20-13-8-11-19-12-9-17-24(26(19)20)31(23)3/h6-10,12-18,20H,4-5,11H2,1-3H3/q+1
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n/an/a 850n/an/an/an/an/an/a



Rochester

Curated by ChEMBL


Assay Description
Binding affinity for tachykinin receptor 1 from rat forebrain tissue, [125I]-BH-SP as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50009237
PNG
(1,3-Diethyl-2-{3-[1-(2-hydroxy-ethyl)-3,3-dimethyl...)
Show SMILES CCn1c(\C=C\C=C2\N(CCO)c3ccccc3C2(C)C)[n+](CC)c2nc3ccccc3nc12
Show InChI InChI=1S/C28H32N5O/c1-5-31-25(32(6-2)27-26(31)29-21-13-8-9-14-22(21)30-27)17-11-16-24-28(3,4)20-12-7-10-15-23(20)33(24)18-19-34/h7-17,34H,5-6,18-19H2,1-4H3/q+1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Rochester

Curated by ChEMBL


Assay Description
Binding affinity for tachykinin receptor 1 from rat forebrain tissue, [125I]-BH-SP as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50009231
PNG
(6,7-Dichloro-1,3-diethyl-2-[3-(1,3,3-trimethyl-1,3...)
Show SMILES CCn1c(\C=C\C=C2\N(C)c3ccccc3C2(C)C)[n+](CC)c2nc3cc(Cl)c(Cl)cc3nc12
Show InChI InChI=1S/C27H28Cl2N5/c1-6-33-24(14-10-13-23-27(3,4)17-11-8-9-12-22(17)32(23)5)34(7-2)26-25(33)30-20-15-18(28)19(29)16-21(20)31-26/h8-16H,6-7H2,1-5H3/q+1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Rochester

Curated by ChEMBL


Assay Description
Binding affinity for tachykinin receptor 1 from rat forebrain tissue, [125I]-BH-SP as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50009236
PNG
(1-(3-Dimethylamino-propyl)-3-ethyl-2-[3-(1,3,3-tri...)
Show SMILES CCn1c(\C=C\C=C2\N(C)c3ccccc3C2(C)C)[n+](CCCN(C)C)c2nc3ccccc3nc12
Show InChI InChI=1S/C30H37N6/c1-7-35-27(19-12-18-26-30(2,3)22-14-8-11-17-25(22)34(26)6)36(21-13-20-33(4)5)29-28(35)31-23-15-9-10-16-24(23)32-29/h8-12,14-19H,7,13,20-21H2,1-6H3/q+1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Rochester

Curated by ChEMBL


Assay Description
Binding affinity for tachykinin receptor 1 from rat forebrain tissue, [125I]-BH-SP as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50009229
PNG
(1-(3-Carboxy-propyl)-3-ethyl-2-[3-(1,3,3-trimethyl...)
Show SMILES CCn1c(\C=C\C=C2\N(C)c3ccccc3C2(C)C)[n+](CCCC(O)=O)c2nc3ccccc3nc12
Show InChI InChI=1S/C29H31N5O2/c1-5-33-25(17-10-16-24-29(2,3)20-12-6-9-15-23(20)32(24)4)34(19-11-18-26(35)36)28-27(33)30-21-13-7-8-14-22(21)31-28/h6-10,12-17H,5,11,18-19H2,1-4H3/p+1
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n/an/a 1.40E+3n/an/an/an/an/an/a



Rochester

Curated by ChEMBL


Assay Description
Binding affinity for tachykinin receptor 1 from rat forebrain tissue, [125I]-BH-SP as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50009230
PNG
(1,3-Diethyl-2-[3-(3-methyl-thiazolidin-2-ylidene)-...)
Show SMILES CCn1c(\C=C\C=C2/SCCN2C)[n+](CC)c2nc3ccccc3nc12
Show InChI InChI=1S/C20H24N5S/c1-4-24-17(11-8-12-18-23(3)13-14-26-18)25(5-2)20-19(24)21-15-9-6-7-10-16(15)22-20/h6-12H,4-5,13-14H2,1-3H3/q+1
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n/an/a 1.60E+3n/an/an/an/an/an/a



Rochester

Curated by ChEMBL


Assay Description
Binding affinity for tachykinin receptor 1 from rat forebrain tissue, [125I]-BH-SP as radioligand


Citation and Details
More data for this
Ligand-Target Pair
TACR2


(mouse)
BDBM50002462
PNG
(1,3-Diethyl-2-[3-(1,3,3-trimethyl-1,3-dihydro-indo...)
Show SMILES CCn1c(\C=C\C=C2/N(C)c3ccccc3C2(C)C)[n+](CC)c2nc3ccccc3nc12
Show InChI InChI=1S/C27H30N5/c1-6-31-24(32(7-2)26-25(31)28-20-14-9-10-15-21(20)29-26)18-12-17-23-27(3,4)19-13-8-11-16-22(19)30(23)5/h8-18H,6-7H2,1-5H3/q+1
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n/an/a 1.70E+3n/an/an/an/an/an/a



Rochester

Curated by ChEMBL


Assay Description
Binding affinity of compound was evaluated towards tachykinin receptor 2 by using radioligand ([125I]-NKA in rat duodenum


Citation and Details
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50009232
PNG
(1-Carbamoylmethyl-3-ethyl-2-[3-(1,3,3-trimethyl-1,...)
Show SMILES CCn1c(\C=C\C=C2\N(C)c3ccccc3C2(C)C)[n+](CC(N)=O)c2nc3ccccc3nc12
Show InChI InChI=1S/C27H28N6O/c1-5-32-24(16-10-15-22-27(2,3)18-11-6-9-14-21(18)31(22)4)33(17-23(28)34)26-25(32)29-19-12-7-8-13-20(19)30-26/h6-16H,5,17H2,1-4H3,(H-,28,34)/p+1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Rochester

Curated by ChEMBL


Assay Description
Binding affinity for tachykinin receptor 1 from rat forebrain tissue, [125I]-BH-SP as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50009223
PNG
(2-[3-(1-Dimethylcarbamoylmethyl-3,3-dimethyl-1,3-d...)
Show SMILES CCn1c(\C=C\C=C2\N(CC(=O)N(C)C)c3ccccc3C2(C)C)[n+](CC)c2nc3ccccc3nc12
Show InChI InChI=1S/C30H35N6O/c1-7-34-26(35(8-2)29-28(34)31-22-15-10-11-16-23(22)32-29)19-13-18-25-30(3,4)21-14-9-12-17-24(21)36(25)20-27(37)33(5)6/h9-19H,7-8,20H2,1-6H3/q+1
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n/an/a 2.60E+3n/an/an/an/an/an/a



Rochester

Curated by ChEMBL


Assay Description
Binding affinity for tachykinin receptor 1 from rat forebrain tissue, [125I]-BH-SP as radioligand


Citation and Details
More data for this
Ligand-Target Pair
Neurokinin 3 receptor


(Rattus norvegicus)
BDBM50002462
PNG
(1,3-Diethyl-2-[3-(1,3,3-trimethyl-1,3-dihydro-indo...)
Show SMILES CCn1c(\C=C\C=C2/N(C)c3ccccc3C2(C)C)[n+](CC)c2nc3ccccc3nc12
Show InChI InChI=1S/C27H30N5/c1-6-31-24(32(7-2)26-25(31)28-20-14-9-10-15-21(20)29-26)18-12-17-23-27(3,4)19-13-8-11-16-22(19)30(23)5/h8-18H,6-7H2,1-5H3/q+1
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n/an/a 3.30E+3n/an/an/an/an/an/a



Rochester

Curated by ChEMBL


Assay Description
Binding affinity of compound was evaluated towards tachykinin receptor 3 by using radioligand [1261]eledoisin in rat cortex


Citation and Details
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50009238
PNG
(1,3-Diethyl-2-(4-pyrrolidin-1-yl-buta-1,3-dienyl)-...)
Show SMILES CCn1c(\C=C\C=C\N2CCCC2)[n+](CC)c2nc3ccccc3nc12
Show InChI InChI=1S/C21H26N5/c1-3-25-19(13-7-8-14-24-15-9-10-16-24)26(4-2)21-20(25)22-17-11-5-6-12-18(17)23-21/h5-8,11-14H,3-4,9-10,15-16H2,1-2H3/q+1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Rochester

Curated by ChEMBL


Assay Description
Binding affinity for tachykinin receptor 1 from rat forebrain tissue, [125I]-BH-SP as radioligand


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More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50002462
PNG
(1,3-Diethyl-2-[3-(1,3,3-trimethyl-1,3-dihydro-indo...)
Show SMILES CCn1c(\C=C\C=C2/N(C)c3ccccc3C2(C)C)[n+](CC)c2nc3ccccc3nc12
Show InChI InChI=1S/C27H30N5/c1-6-31-24(32(7-2)26-25(31)28-20-14-9-10-15-21(20)29-26)18-12-17-23-27(3,4)19-13-8-11-16-22(19)30(23)5/h8-18H,6-7H2,1-5H3/q+1
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n/an/an/a 1.5n/an/an/an/an/a



Rochester

Curated by ChEMBL


Assay Description
Scatchard analysis at concentration of the 10 uM :Apparent affinity constant (Kd) against tachykinin receptor 1


Citation and Details
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50002462
PNG
(1,3-Diethyl-2-[3-(1,3,3-trimethyl-1,3-dihydro-indo...)
Show SMILES CCn1c(\C=C\C=C2/N(C)c3ccccc3C2(C)C)[n+](CC)c2nc3ccccc3nc12
Show InChI InChI=1S/C27H30N5/c1-6-31-24(32(7-2)26-25(31)28-20-14-9-10-15-21(20)29-26)18-12-17-23-27(3,4)19-13-8-11-16-22(19)30(23)5/h8-18H,6-7H2,1-5H3/q+1
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n/an/an/a 0.180n/an/an/an/an/a



Rochester

Curated by ChEMBL


Assay Description
Scatchard analysis at concentration of the 3 uM :Apparent affinity constant (Kd) against tachykinin receptor 1


Citation and Details
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50002462
PNG
(1,3-Diethyl-2-[3-(1,3,3-trimethyl-1,3-dihydro-indo...)
Show SMILES CCn1c(\C=C\C=C2/N(C)c3ccccc3C2(C)C)[n+](CC)c2nc3ccccc3nc12
Show InChI InChI=1S/C27H30N5/c1-6-31-24(32(7-2)26-25(31)28-20-14-9-10-15-21(20)29-26)18-12-17-23-27(3,4)19-13-8-11-16-22(19)30(23)5/h8-18H,6-7H2,1-5H3/q+1
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n/an/an/a 0.970n/an/an/an/an/a



Rochester

Curated by ChEMBL


Assay Description
Scatchard analysis at concentration of the 1 uM :Apparent affinity constant (Kd) against tachykinin receptor 1


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%