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Compile Data Set for Download or QSAR

Found 270 hits of ic50 for UniProtKB: P30547   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50070546
PNG
(1-(2-{(S)-3-(3,4-Dichloro-phenyl)-1-[2-(3-isopropo...)
Show SMILES CC(C)Oc1cccc(CC(=O)N2CCC[C@@](CC[N+]34CCC(CC3)(CC4)c3ccccc3)(C2)c2ccc(Cl)c(Cl)c2)c1
Show InChI InChI=1S/C37H45Cl2N2O2/c1-28(2)43-32-11-6-8-29(24-32)25-35(42)40-19-7-14-37(27-40,31-12-13-33(38)34(39)26-31)18-23-41-20-15-36(16-21-41,17-22-41)30-9-4-3-5-10-30/h3-6,8-13,24,26,28H,7,14-23,25,27H2,1-2H3/q+1/t36?,37-,41?/m1/s1
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n/an/a 0.0190n/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Neurokinin (NK1) receptor antagonistic activity was evaluated.


Bioorg Med Chem Lett 8: 1541-6 (1999)


BindingDB Entry DOI: 10.7270/Q2BK1CVQ
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50001450
PNG
((SP)Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH...)
Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 1 binding in guinea pig cerebral cortex membranes was determined using [3H]SP as the radioligand


Bioorg Med Chem Lett 2: 559-564 (1992)


Article DOI: 10.1016/S0960-894X(01)81197-5
BindingDB Entry DOI: 10.7270/Q2N01717
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50070548
PNG
(1-(2-{3-(3,4-Dichloro-phenyl)-1-[2-(3-isopropoxy-p...)
Show SMILES CC(C)Oc1cccc(CC(=O)N2CCCC(CC[N+]34CCC(CC3)(CC4)c3ccccc3)(C2)c2ccc(Cl)c(Cl)c2)c1
Show InChI InChI=1S/C37H45Cl2N2O2/c1-28(2)43-32-11-6-8-29(24-32)25-35(42)40-19-7-14-37(27-40,31-12-13-33(38)34(39)26-31)18-23-41-20-15-36(16-21-41,17-22-41)30-9-4-3-5-10-30/h3-6,8-13,24,26,28H,7,14-23,25,27H2,1-2H3/q+1
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Yamanouchi Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Neurokinin (NK1) receptor antagonistic activity was evaluated.


Bioorg Med Chem Lett 8: 1541-6 (1999)


BindingDB Entry DOI: 10.7270/Q2BK1CVQ
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
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 |wD:10.10,17.20,(11.79,-2.71,;10.31,-3.13,;9.22,-2.04,;10.55,-1.27,;10.57,.27,;9.22,1.04,;7.89,.27,;7.89,-1.26,;6.56,-2.01,;6.56,-3.55,;5.21,-4.32,;3.92,-3.55,;3.16,-4.88,;4.65,-5.3,;3.88,-6.63,;2.57,-5.86,;2.57,-4.32,;5.21,-5.86,;6.56,-6.63,;6.54,-8.17,;5.21,-8.94,;5.21,-10.48,;6.54,-11.25,;7.89,-10.48,;7.87,-8.94,;7.89,-5.86,;9.22,-6.63,;10.55,-5.88,;10.55,-4.34,;9.22,-3.55,;7.89,-4.34,)|
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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Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Tachykinin receptor 1 in guinea pig brain using [125I]-labeled Boltan-Hunter substance P as radioligand


J Med Chem 39: 736-48 (1996)


Article DOI: 10.1021/jm950616c
BindingDB Entry DOI: 10.7270/Q20864C7
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
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 |wD:10.10,17.20,(11.79,-2.71,;10.31,-3.13,;9.22,-2.04,;10.55,-1.27,;10.57,.27,;9.22,1.04,;7.89,.27,;7.89,-1.26,;6.56,-2.01,;6.56,-3.55,;5.21,-4.32,;3.92,-3.55,;3.16,-4.88,;4.65,-5.3,;3.88,-6.63,;2.57,-5.86,;2.57,-4.32,;5.21,-5.86,;6.56,-6.63,;6.54,-8.17,;5.21,-8.94,;5.21,-10.48,;6.54,-11.25,;7.89,-10.48,;7.87,-8.94,;7.89,-5.86,;9.22,-6.63,;10.55,-5.88,;10.55,-4.34,;9.22,-3.55,;7.89,-4.34,)|
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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TBA

Curated by ChEMBL


Assay Description
Antagonism of the guinea pig tachykinin NK1 receptor


Bioorg Med Chem Lett 7: 2819-2824 (1997)


Article DOI: 10.1016/S0960-894X(97)10097-X
BindingDB Entry DOI: 10.7270/Q29S1RJ0
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50049338
PNG
(CHEMBL353093 | N-[1-{[Acetyl-(2-methoxy-benzyl)-am...)
Show SMILES COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(Cc2ccccc2)CC1)C(C)=O
Show InChI InChI=1S/C34H41N5O3/c1-26(40)39(23-28-12-6-9-15-33(28)42-2)24-30(20-29-21-35-32-14-8-7-13-31(29)32)36-34(41)25-38-18-16-37(17-19-38)22-27-10-4-3-5-11-27/h3-15,21,30,35H,16-20,22-25H2,1-2H3,(H,36,41)
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Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Tachykinin receptor 1 in guinea pig brain using [125I]-labeled Boltan-Hunter substance P as radioligand


J Med Chem 39: 736-48 (1996)


Article DOI: 10.1021/jm950616c
BindingDB Entry DOI: 10.7270/Q20864C7
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50066238
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1C#N
Show InChI InChI=1S/C34H33N5O3/c1-38(23-24-10-3-2-4-11-24)33(41)30(21-25-17-18-26-12-5-6-13-27(26)20-25)36-32(40)31-16-9-19-39(31)34(42)37-29-15-8-7-14-28(29)22-35/h2-8,10-15,17-18,20,30-31H,9,16,19,21,23H2,1H3,(H,36,40)(H,37,42)/t30-,31-/m0/s1
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Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Tachykinin receptor 1 agonistic activity as inhibition of contractions evoked by 4 nM [Sar9,Met(O2)11]-SP in guinea pig ileum


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50030174
PNG
((R)-4-Hydroxy-1-(1-methyl-1H-indole-3-carbonyl)-py...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccc2OCCOc2c1)NC(=O)C1C[C@@H](O)CN1C(=O)c1cn(C)c2ccccc12
Show InChI InChI=1S/C34H36N4O6/c1-36-21-26(25-10-6-7-11-28(25)36)33(41)38-20-24(39)18-29(38)32(40)35-27(34(42)37(2)19-22-8-4-3-5-9-22)16-23-12-13-30-31(17-23)44-15-14-43-30/h3-13,17,21,24,27,29,39H,14-16,18-20H2,1-2H3,(H,35,40)/t24-,27-,29?/m1/s1
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Fujisawa Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane


J Med Chem 37: 2090-9 (1994)


BindingDB Entry DOI: 10.7270/Q23779BT
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50280461
PNG
(((2R,3R)-2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES COc1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1 |wU:10.10,17.20,(8.22,1.05,;9.53,1.84,;10.88,1.07,;12.19,1.84,;13.54,1.09,;13.54,-.45,;12.21,-1.24,;10.88,-.45,;9.55,-1.24,;9.57,-2.78,;8.24,-3.55,;6.89,-2.78,;5.56,-3.55,;5.56,-5.09,;6.82,-5.83,;7.61,-4.5,;6.12,-4.11,;8.24,-5.09,;9.55,-5.89,;11.04,-5.49,;12.13,-6.58,;13.61,-6.17,;14.01,-4.67,;12.91,-3.59,;11.42,-4,;9.53,-7.43,;8.17,-8.17,;8.15,-9.71,;9.48,-10.51,;10.83,-9.75,;10.85,-8.21,)|
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-/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 1 binding in guinea pig cerebral cortex membranes was determined using [3H]SP as the radioligand


Bioorg Med Chem Lett 2: 559-564 (1992)


Article DOI: 10.1016/S0960-894X(01)81197-5
BindingDB Entry DOI: 10.7270/Q2N01717
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50066193
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES COCc1ccccc1NC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N(C)Cc1ccccc1
Show InChI InChI=1S/C35H38N4O4/c1-38(23-25-11-4-3-5-12-25)34(41)31(22-26-18-19-27-13-6-7-14-28(27)21-26)36-33(40)32-17-10-20-39(32)35(42)37-30-16-9-8-15-29(30)24-43-2/h3-9,11-16,18-19,21,31-32H,10,17,20,22-24H2,1-2H3,(H,36,40)(H,37,42)/t31-,32-/m0/s1
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Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Tachykinin receptor 1 agonistic activity as inhibition of contractions evoked by 4 nM [Sar9,Met(O2)11]-SP in guinea pig ileum


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50030178
PNG
((R)-4-Hydroxy-1-(1-methyl-1H-indole-3-carbonyl)-py...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)C1C[C@@H](O)CN1C(=O)c1cn(C)c2ccccc12
Show InChI InChI=1S/C36H36N4O4/c1-38-23-30(29-14-8-9-15-32(29)38)35(43)40-22-28(41)20-33(40)34(42)37-31(36(44)39(2)21-24-10-4-3-5-11-24)19-25-16-17-26-12-6-7-13-27(26)18-25/h3-18,23,28,31,33,41H,19-22H2,1-2H3,(H,37,42)/t28-,31-,33?/m1/s1
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Fujisawa Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane


J Med Chem 37: 2090-9 (1994)


BindingDB Entry DOI: 10.7270/Q23779BT
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50030199
PNG
((R)-4-Hydroxy-1-(1-methyl-1H-indole-3-carbonyl)-py...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C1C[C@@H](O)CN1C(=O)c1cn(C)c2ccccc12
Show InChI InChI=1S/C34H35N5O4/c1-37-21-27(26-13-7-9-15-30(26)37)33(42)39-20-24(40)17-31(39)32(41)36-29(16-23-18-35-28-14-8-6-12-25(23)28)34(43)38(2)19-22-10-4-3-5-11-22/h3-15,18,21,24,29,31,35,40H,16-17,19-20H2,1-2H3,(H,36,41)/t24-,29-,31?/m1/s1
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Fujisawa Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane


J Med Chem 37: 2090-9 (1994)


BindingDB Entry DOI: 10.7270/Q23779BT
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50030204
PNG
((R)-4-Hydroxy-1-(1-methyl-1H-indole-3-carbonyl)-py...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)C1C[C@@H](O)CN1C(=O)c1cn(C)c2ccccc12
Show InChI InChI=1S/C32H34N4O5/c1-34-20-26(25-10-6-7-11-28(25)34)31(40)36-19-24(38)17-29(36)30(39)33-27(16-21-12-14-23(37)15-13-21)32(41)35(2)18-22-8-4-3-5-9-22/h3-15,20,24,27,29,37-38H,16-19H2,1-2H3,(H,33,39)/t24-,27-,29?/m1/s1
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Fujisawa Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane


J Med Chem 37: 2090-9 (1994)


BindingDB Entry DOI: 10.7270/Q23779BT
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50066179
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1C(N)=O
Show InChI InChI=1S/C34H35N5O4/c1-38(22-23-10-3-2-4-11-23)33(42)29(21-24-17-18-25-12-5-6-13-26(25)20-24)36-32(41)30-16-9-19-39(30)34(43)37-28-15-8-7-14-27(28)31(35)40/h2-8,10-15,17-18,20,29-30H,9,16,19,21-22H2,1H3,(H2,35,40)(H,36,41)(H,37,43)/t29-,30-/m0/s1
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Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Tachykinin receptor 1 agonistic activity as inhibition of contractions evoked by 4 nM [Sar9,Met(O2)11]-SP in guinea pig ileum


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50070554
PNG
(1'-(2-{3-(3,4-dichlorophenyl)-1-[2-(3-isopropoxyph...)
Show SMILES CC(C)Oc1cccc(CC(=O)N2CCCC(CC[N+]3(C)CCC4(CC3)NC(=O)Cc3ccccc43)(C2)c2ccc(Cl)c(Cl)c2)c1 |(14.47,-5.41,;13.13,-4.64,;13.15,-3.1,;11.78,-5.38,;10.46,-4.61,;10.48,-3.07,;9.14,-2.28,;7.79,-3.03,;7.79,-4.58,;6.44,-5.35,;5.12,-4.57,;3.77,-5.32,;5.12,-3.02,;6.48,-2.26,;6.48,-.72,;5.16,.06,;3.83,-.71,;2.49,-1.49,;1.16,-.74,;-.18,-1.52,;.23,-3.02,;-1.5,-2.03,;-2.93,-1.52,;-3.83,-2.78,;-2.66,-2.39,;-.92,-2.93,;-4.6,-4.1,;-6.13,-4.1,;-6.9,-5.41,;-6.88,-2.78,;-6.11,-1.46,;-6.87,-.13,;-6.11,1.19,;-4.59,1.18,;-3.82,-.14,;-4.59,-1.46,;3.81,-2.25,;3.81,.84,;2.48,1.6,;2.46,3.14,;3.79,3.92,;3.77,5.49,;5.12,3.17,;6.44,3.96,;5.15,1.63,;9.11,-5.37,)|
Show InChI InChI=1S/C38H45Cl2N3O3/c1-27(2)46-31-10-6-8-28(22-31)23-36(45)42-18-7-14-37(26-42,30-12-13-33(39)34(40)25-30)15-19-43(3)20-16-38(17-21-43)32-11-5-4-9-29(32)24-35(44)41-38/h4-6,8-13,22,25,27H,7,14-21,23-24,26H2,1-3H3/p+1
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n/an/a 1.90n/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co., Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 8: 1541-6 (1999)


BindingDB Entry DOI: 10.7270/Q2BK1CVQ
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50217526
PNG
(CHEMBL366972)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CO[C@@](CCN2CCC(O)(CC2)c2ccncc2)(C1)c1ccc(Cl)c(Cl)c1
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Sankyo Co., Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 9: 875-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PN97TF
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50070558
PNG
(1-(3-(3,4-dichlorophenyl)-3-{2-[1'-methylspiro[1,2...)
Show SMILES CC(C)Oc1cccc(CC(=O)N2CCCC(CC[N+]3(C)CCC4(CC3)NCCc3ccccc43)(C2)c2ccc(Cl)c(Cl)c2)c1 |(13.19,-3.35,;13.17,-4.89,;14.5,-5.68,;11.82,-5.65,;10.5,-4.86,;10.52,-3.32,;9.19,-2.55,;7.84,-3.3,;7.84,-4.84,;6.49,-5.59,;5.18,-4.82,;3.83,-5.58,;5.18,-3.28,;6.52,-2.51,;6.52,-.97,;5.21,-.2,;3.88,-.97,;2.55,-1.76,;1.22,-1.01,;-.12,-1.8,;.29,-3.28,;-.89,-3.11,;-2.4,-3.11,;-3.17,-1.78,;-2.4,-.46,;-.87,-.46,;-3.94,-3.09,;-5.44,-3.09,;-6.21,-1.78,;-5.44,-.46,;-6.19,.86,;-5.44,2.18,;-3.9,2.17,;-3.14,.86,;-3.91,-.46,;3.86,-2.51,;3.86,.57,;2.53,1.34,;2.51,2.88,;3.85,3.65,;3.83,5.2,;5.18,2.89,;6.51,3.68,;5.2,1.35,;9.15,-5.63,)|
Show InChI InChI=1S/C38H48Cl2N3O2/c1-28(2)45-32-10-6-8-29(24-32)25-36(44)42-20-7-15-37(27-42,31-12-13-34(39)35(40)26-31)16-21-43(3)22-17-38(18-23-43)33-11-5-4-9-30(33)14-19-41-38/h4-6,8-13,24,26,28,41H,7,14-23,25,27H2,1-3H3/q+1
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Yamanouchi Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Neurokinin (NK1) receptor antagonistic activity was evaluated.


Bioorg Med Chem Lett 8: 1541-6 (1999)


BindingDB Entry DOI: 10.7270/Q2BK1CVQ
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50066174
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccc(cc1)C#N
Show InChI InChI=1S/C34H33N5O3/c1-38(23-25-8-3-2-4-9-25)33(41)30(21-26-13-16-27-10-5-6-11-28(27)20-26)37-32(40)31-12-7-19-39(31)34(42)36-29-17-14-24(22-35)15-18-29/h2-6,8-11,13-18,20,30-31H,7,12,19,21,23H2,1H3,(H,36,42)(H,37,40)/t30-,31-/m0/s1
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Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Tachykinin receptor 1 agonistic activity as inhibition of contractions evoked by 4 nM [Sar9,Met(O2)11]-SP in guinea pig ileum


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50290302
PNG
(1-{2-[(R)-3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimeth...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CC[C@@](CCN2CCC(CC2)(C(N)=O)c2ccncc2)(C1)c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C33H38Cl2N4O5/c1-42-27-18-22(19-28(43-2)29(27)44-3)30(40)39-17-9-32(21-39,24-4-5-25(34)26(35)20-24)8-14-38-15-10-33(11-16-38,31(36)41)23-6-12-37-13-7-23/h4-7,12-13,18-20H,8-11,14-17,21H2,1-3H3,(H2,36,41)/t32-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Binding affinity for NK1 receptor in guinea pig lung was determined by using [125 I]-Bolton Hunter labeled SP


Bioorg Med Chem Lett 7: 2531-2536 (1997)


Article DOI: 10.1016/S0960-894X(97)10013-0
BindingDB Entry DOI: 10.7270/Q2154H1T
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50290313
PNG
((1'-{2-[(R)-3-(3,4-Dichloro-phenyl)-1-(3,4,5-trime...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CC[C@@](CCN2CCC(CC2)(C(=O)N2CCN(C)CC2)c2cccnc2)(C1)c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C38H47Cl2N5O5/c1-42-18-20-44(21-19-42)36(47)38(29-6-5-13-41-25-29)11-15-43(16-12-38)14-9-37(28-7-8-30(39)31(40)24-28)10-17-45(26-37)35(46)27-22-32(48-2)34(50-4)33(23-27)49-3/h5-8,13,22-25H,9-12,14-21,26H2,1-4H3/t37-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Binding affinity for NK1 receptor in guinea pig lung was determined by using [125 I]-Bolton Hunter labeled SP


Bioorg Med Chem Lett 7: 2531-2536 (1997)


Article DOI: 10.1016/S0960-894X(97)10013-0
BindingDB Entry DOI: 10.7270/Q2154H1T
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50066210
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1cccc(c1)C#N
Show InChI InChI=1S/C34H33N5O3/c1-38(23-24-9-3-2-4-10-24)33(41)30(21-25-16-17-27-12-5-6-13-28(27)19-25)37-32(40)31-15-8-18-39(31)34(42)36-29-14-7-11-26(20-29)22-35/h2-7,9-14,16-17,19-20,30-31H,8,15,18,21,23H2,1H3,(H,36,42)(H,37,40)/t30-,31-/m0/s1
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Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Tachykinin receptor 1 agonistic activity as inhibition of contractions evoked by 4 nM [Sar9,Met(O2)11]-SP in guinea pig ileum


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
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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n/an/a 2.90n/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL




Bioorg Med Chem Lett 11: 705-9 (2001)


BindingDB Entry DOI: 10.7270/Q22V2GNX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50066190
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES CNC(=O)c1ccccc1NC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N(C)Cc1ccccc1
Show InChI InChI=1S/C35H37N5O4/c1-36-32(41)28-15-8-9-16-29(28)38-35(44)40-20-10-17-31(40)33(42)37-30(34(43)39(2)23-24-11-4-3-5-12-24)22-25-18-19-26-13-6-7-14-27(26)21-25/h3-9,11-16,18-19,21,30-31H,10,17,20,22-23H2,1-2H3,(H,36,41)(H,37,42)(H,38,44)/t30-,31-/m0/s1
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Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Tachykinin receptor 1 agonistic activity as inhibition of contractions evoked by 4 nM [Sar9,Met(O2)11]-SP in guinea pig ileum


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50290297
PNG
(1-{2-[(R)-3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimeth...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CC[C@@](CCN2CCC(CC2)(C(N)=O)c2ccccc2)(C1)c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C34H39Cl2N3O5/c1-42-28-19-23(20-29(43-2)30(28)44-3)31(40)39-18-12-33(22-39,25-9-10-26(35)27(36)21-25)11-15-38-16-13-34(14-17-38,32(37)41)24-7-5-4-6-8-24/h4-10,19-21H,11-18,22H2,1-3H3,(H2,37,41)/t33-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Binding affinity for NK1 receptor in guinea pig lung was determined by using [125 I]-Bolton Hunter labeled SP


Bioorg Med Chem Lett 7: 2531-2536 (1997)


Article DOI: 10.1016/S0960-894X(97)10013-0
BindingDB Entry DOI: 10.7270/Q2154H1T
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50030210
PNG
((R)-1-[1-(2-Dimethylamino-ethyl)-1H-indole-3-carbo...)
Show SMILES CN(C)CCn1cc(C(=O)N2C[C@H](O)CC2C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C35H41N5O4/c1-37(2)18-19-39-24-29(28-16-10-11-17-31(28)39)34(43)40-23-27(41)21-32(40)33(42)36-30(20-25-12-6-4-7-13-25)35(44)38(3)22-26-14-8-5-9-15-26/h4-17,24,27,30,32,41H,18-23H2,1-3H3,(H,36,42)/t27-,30-,32?/m1/s1
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Fujisawa Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane


J Med Chem 37: 2090-9 (1994)


BindingDB Entry DOI: 10.7270/Q23779BT
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50030182
PNG
((R)-4-Hydroxy-1-(1-methyl-1H-indole-3-carbonyl)-py...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@@H](Cc1cn(C=O)c2ccccc12)NC(=O)C1C[C@@H](O)CN1C(=O)c1cn(C)c2ccccc12
Show InChI InChI=1S/C35H35N5O5/c1-37-21-28(27-13-7-8-14-30(27)37)34(44)40-20-25(42)17-32(40)33(43)36-29(35(45)38(2)18-23-10-4-3-5-11-23)16-24-19-39(22-41)31-15-9-6-12-26(24)31/h3-15,19,21-22,25,29,32,42H,16-18,20H2,1-2H3,(H,36,43)/t25-,29-,32?/m1/s1
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Fujisawa Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane


J Med Chem 37: 2090-9 (1994)


BindingDB Entry DOI: 10.7270/Q23779BT
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50001447
PNG
(CHEMBL217406 | His-Lys-Thr-Asp-Ser-Phe-Val-Gly-Leu...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)C(C)C)C(N)=O
Show InChI InChI=1S/C50H80N14O14S/c1-26(2)18-34(45(73)58-32(42(53)70)15-17-79-6)57-38(67)23-55-49(77)40(27(3)4)63-47(75)35(19-29-12-8-7-9-13-29)60-48(76)37(24-65)62-46(74)36(21-39(68)69)61-50(78)41(28(5)66)64-44(72)33(14-10-11-16-51)59-43(71)31(52)20-30-22-54-25-56-30/h7-9,12-13,22,25-28,31-37,40-41,65-66H,10-11,14-21,23-24,51-52H2,1-6H3,(H2,53,70)(H,54,56)(H,55,77)(H,57,67)(H,58,73)(H,59,71)(H,60,76)(H,61,78)(H,62,74)(H,63,75)(H,64,72)(H,68,69)/t28-,31+,32+,33+,34+,35+,36+,37+,40+,41+/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 1 binding in guinea pig cerebral cortex membranes was determined using [3H]SP as the radioligand


Bioorg Med Chem Lett 2: 559-564 (1992)


Article DOI: 10.1016/S0960-894X(01)81197-5
BindingDB Entry DOI: 10.7270/Q2N01717
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50030181
PNG
((R)-4-Hydroxy-1-(1-methyl-1H-indole-3-carbonyl)-py...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@@H](Cc1cccc(c1)C(F)(F)F)NC(=O)C1C[C@@H](O)CN1C(=O)c1cn(C)c2ccccc12
Show InChI InChI=1S/C33H33F3N4O4/c1-38-20-26(25-13-6-7-14-28(25)38)31(43)40-19-24(41)17-29(40)30(42)37-27(16-22-11-8-12-23(15-22)33(34,35)36)32(44)39(2)18-21-9-4-3-5-10-21/h3-15,20,24,27,29,41H,16-19H2,1-2H3,(H,37,42)/t24-,27-,29?/m1/s1
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Fujisawa Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane


J Med Chem 37: 2090-9 (1994)


BindingDB Entry DOI: 10.7270/Q23779BT
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50290306
PNG
((1-{2-[(R)-3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimet...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CC[C@@](CCN2CCC(CC2)(C(=O)N2CCN(C)CC2)c2ccccc2)(C1)c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C39H48Cl2N4O5/c1-42-20-22-44(23-21-42)37(47)39(29-8-6-5-7-9-29)14-17-43(18-15-39)16-12-38(30-10-11-31(40)32(41)26-30)13-19-45(27-38)36(46)28-24-33(48-2)35(50-4)34(25-28)49-3/h5-11,24-26H,12-23,27H2,1-4H3/t38-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Binding affinity for NK1 receptor in guinea pig lung was determined by using [125 I]-Bolton Hunter labeled SP


Bioorg Med Chem Lett 7: 2531-2536 (1997)


Article DOI: 10.1016/S0960-894X(97)10013-0
BindingDB Entry DOI: 10.7270/Q2154H1T
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50290307
PNG
(1'-{2-[(R)-3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimet...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CC[C@@](CCN2CCC(CC2)(C(N)=O)c2cccnc2)(C1)c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C33H38Cl2N4O5/c1-42-27-17-22(18-28(43-2)29(27)44-3)30(40)39-16-9-32(21-39,23-6-7-25(34)26(35)19-23)8-13-38-14-10-33(11-15-38,31(36)41)24-5-4-12-37-20-24/h4-7,12,17-20H,8-11,13-16,21H2,1-3H3,(H2,36,41)/t32-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for NK1 receptor in guinea pig lung was determined by using [125 I]-Bolton Hunter labeled SP


Bioorg Med Chem Lett 7: 2531-2536 (1997)


Article DOI: 10.1016/S0960-894X(97)10013-0
BindingDB Entry DOI: 10.7270/Q2154H1T
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50066186
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1cccnc1
Show InChI InChI=1S/C32H33N5O3/c1-36(22-23-9-3-2-4-10-23)31(39)28(20-24-15-16-25-11-5-6-12-26(25)19-24)35-30(38)29-14-8-18-37(29)32(40)34-27-13-7-17-33-21-27/h2-7,9-13,15-17,19,21,28-29H,8,14,18,20,22H2,1H3,(H,34,40)(H,35,38)/t28-,29-/m0/s1
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n/an/a 4.20n/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Tachykinin receptor 1 agonistic activity as inhibition of contractions evoked by 4 nM [Sar9,Met(O2)11]-SP in guinea pig ileum


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50030188
PNG
((R)-4-Hydroxy-1-(1-methyl-1H-indole-3-carbonyl)-py...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1C[C@@H](O)CN1C(=O)c1cn(C)c2ccccc12
Show InChI InChI=1S/C32H33FN4O4/c1-35-20-26(25-10-6-7-11-28(25)35)31(40)37-19-24(38)17-29(37)30(39)34-27(16-21-12-14-23(33)15-13-21)32(41)36(2)18-22-8-4-3-5-9-22/h3-15,20,24,27,29,38H,16-19H2,1-2H3,(H,34,39)/t24-,27-,29?/m1/s1
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Fujisawa Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane


J Med Chem 37: 2090-9 (1994)


BindingDB Entry DOI: 10.7270/Q23779BT
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50290298
PNG
((1-{2-[(R)-3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimet...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CC[C@@](CCN2CCC(CC2)(C(=O)N2CCOCC2)c2ccccc2)(C1)c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C38H45Cl2N3O6/c1-46-32-23-27(24-33(47-2)34(32)48-3)35(44)43-18-12-37(26-43,29-9-10-30(39)31(40)25-29)11-15-41-16-13-38(14-17-41,28-7-5-4-6-8-28)36(45)42-19-21-49-22-20-42/h4-10,23-25H,11-22,26H2,1-3H3/t37-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Binding affinity for NK1 receptor in guinea pig lung was determined by using [125 I]-Bolton Hunter labeled SP


Bioorg Med Chem Lett 7: 2531-2536 (1997)


Article DOI: 10.1016/S0960-894X(97)10013-0
BindingDB Entry DOI: 10.7270/Q2154H1T
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50290303
PNG
((1-{2-[3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimethoxy...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CCC(CCN2CCC(CC2)(C(=O)N2CCN(C)CC2)c2ccccc2)(C1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C39H48Cl2N4O5/c1-42-20-22-44(23-21-42)37(47)39(29-8-6-5-7-9-29)14-17-43(18-15-39)16-12-38(30-10-11-31(40)32(41)26-30)13-19-45(27-38)36(46)28-24-33(48-2)35(50-4)34(25-28)49-3/h5-11,24-26H,12-23,27H2,1-4H3
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TBA

Curated by ChEMBL


Assay Description
Binding affinity for NK1 receptor in guinea pig lung was determined by using [125 I]-Bolton Hunter labeled SP


Bioorg Med Chem Lett 7: 2531-2536 (1997)


Article DOI: 10.1016/S0960-894X(97)10013-0
BindingDB Entry DOI: 10.7270/Q2154H1T
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50407171
PNG
(CHEMBL2114031)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@H](O)CN1C(=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C31H32N4O4/c1-34(19-22-12-6-3-7-13-22)31(39)27(16-21-10-4-2-5-11-21)33-29(37)28-17-23(36)20-35(28)30(38)25-18-32-26-15-9-8-14-24(25)26/h2-15,18,23,27-28,32,36H,16-17,19-20H2,1H3,(H,33,37)/t23-,27-,28-/m0/s1
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n/an/a 4.60n/an/an/an/an/an/a



Fujisawa Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane


J Med Chem 37: 2090-9 (1994)


BindingDB Entry DOI: 10.7270/Q23779BT
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50070552
PNG
(1-(3-(3,4-dichlorophenyl)-3-{2-[1'-ethylspiro[1,2,...)
Show SMILES CC[N+]1(CCC2(CCCN(C2)C(=O)Cc2cccc(OC(C)C)c2)c2ccc(Cl)c(Cl)c2)CCC2(CC1)NCCc1ccccc21 |(-1.31,-5.26,;-.51,-3.93,;-.92,-2.42,;.42,-1.65,;1.75,-2.39,;3.09,-1.61,;4.42,-.84,;5.74,-1.62,;5.74,-3.16,;4.39,-3.93,;3.07,-3.15,;4.39,-5.47,;3.04,-6.22,;5.71,-6.25,;7.06,-5.48,;7.06,-3.94,;8.41,-3.19,;9.75,-3.97,;9.73,-5.51,;11.05,-6.29,;12.4,-5.55,;13.74,-6.32,;12.42,-4,;8.38,-6.28,;3.07,-.06,;1.74,.7,;1.72,2.24,;3.06,3.03,;3.04,4.59,;4.39,2.27,;5.73,3.05,;4.41,.73,;-1.69,-3.74,;-3.21,-3.74,;-3.98,-2.42,;-3.21,-1.09,;-1.67,-1.1,;-4.75,-3.74,;-6.26,-3.73,;-7.04,-2.41,;-6.26,-1.1,;-7.02,.23,;-6.26,1.57,;-4.72,1.54,;-3.96,.21,;-4.75,-1.1,)|
Show InChI InChI=1S/C39H50Cl2N3O2/c1-4-44(23-18-39(19-24-44)34-12-6-5-10-31(34)15-20-42-39)22-17-38(32-13-14-35(40)36(41)27-32)16-8-21-43(28-38)37(45)26-30-9-7-11-33(25-30)46-29(2)3/h5-7,9-14,25,27,29,42H,4,8,15-24,26,28H2,1-3H3/q+1
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n/an/a 4.80n/an/an/an/an/an/a



Yamanouchi Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Neurokinin (NK1) receptor antagonistic activity was evaluated.


Bioorg Med Chem Lett 8: 1541-6 (1999)


BindingDB Entry DOI: 10.7270/Q2BK1CVQ
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50030179
PNG
((R)-4-Hydroxy-1-(1-methyl-1H-indole-3-carbonyl)-py...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccc(cc1)C(F)(F)F)NC(=O)C1C[C@@H](O)CN1C(=O)c1cn(C)c2ccccc12
Show InChI InChI=1S/C33H33F3N4O4/c1-38-20-26(25-10-6-7-11-28(25)38)31(43)40-19-24(41)17-29(40)30(42)37-27(16-21-12-14-23(15-13-21)33(34,35)36)32(44)39(2)18-22-8-4-3-5-9-22/h3-15,20,24,27,29,41H,16-19H2,1-2H3,(H,37,42)/t24-,27-,29?/m1/s1
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Fujisawa Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane


J Med Chem 37: 2090-9 (1994)


BindingDB Entry DOI: 10.7270/Q23779BT
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50290305
PNG
(1-{2-[3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimethoxy-...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CCC(CCN2CCC(CC2)(C(N)=O)c2ccncc2)(C1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H38Cl2N4O5/c1-42-27-18-22(19-28(43-2)29(27)44-3)30(40)39-17-9-32(21-39,24-4-5-25(34)26(35)20-24)8-14-38-15-10-33(11-16-38,31(36)41)23-6-12-37-13-7-23/h4-7,12-13,18-20H,8-11,14-17,21H2,1-3H3,(H2,36,41)
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n/an/a 4.90n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for NK1 receptor in guinea pig lung was determined by using [125 I]-Bolton Hunter labeled SP


Bioorg Med Chem Lett 7: 2531-2536 (1997)


Article DOI: 10.1016/S0960-894X(97)10013-0
BindingDB Entry DOI: 10.7270/Q2154H1T
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50066198
PNG
((S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(b...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1
Show InChI InChI=1S/C33H34N4O3/c1-36(23-24-11-4-2-5-12-24)32(39)29(22-25-18-19-26-13-8-9-14-27(26)21-25)35-31(38)30-17-10-20-37(30)33(40)34-28-15-6-3-7-16-28/h2-9,11-16,18-19,21,29-30H,10,17,20,22-23H2,1H3,(H,34,40)(H,35,38)/t29-,30-/m0/s1
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Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Tachykinin receptor 1 agonistic activity as inhibition of contractions evoked by 4 nM [Sar9,Met(O2)11]-SP in guinea pig ileum


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50290731
PNG
(CHEMBL96466 | [3-Benzo[1,3]dioxol-5-yl-3-(2-{4-[1-...)
Show SMILES Fc1ccc(Cn2c(nc3ccccc23)C(=O)C2CCN(CCC3(CCN(C3)C(=O)c3ccc(Cl)cc3Cl)c3ccc4OCOc4c3)CC2)cc1
Show InChI InChI=1S/C40H37Cl2FN4O4/c41-29-8-11-31(32(42)22-29)39(49)46-20-16-40(24-46,28-7-12-35-36(21-28)51-25-50-35)15-19-45-17-13-27(14-18-45)37(48)38-44-33-3-1-2-4-34(33)47(38)23-26-5-9-30(43)10-6-26/h1-12,21-22,27H,13-20,23-25H2
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TBA

Curated by ChEMBL


Assay Description
Antagonistic activity against Tachykinin receptor 1


Bioorg Med Chem Lett 7: 2825-2830 (1997)


Article DOI: 10.1016/S0960-894X(97)10098-1
BindingDB Entry DOI: 10.7270/Q2SF2W50
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50030180
PNG
((R)-4-Hydroxy-1-(1H-indazole-3-carbonyl)-pyrrolidi...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)C1C[C@@H](O)CN1C(=O)c1[nH]nc2ccccc12
Show InChI InChI=1S/C30H31N5O4/c1-34(18-21-12-6-3-7-13-21)29(38)25(16-20-10-4-2-5-11-20)31-28(37)26-17-22(36)19-35(26)30(39)27-23-14-8-9-15-24(23)32-33-27/h2-15,22,25-26,36H,16-19H2,1H3,(H,31,37)(H,32,33)/t22-,25-,26?/m1/s1
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Fujisawa Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane


J Med Chem 37: 2090-9 (1994)


BindingDB Entry DOI: 10.7270/Q23779BT
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50217511
PNG
(CHEMBL172342)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CO[C@@](CCN2CCC3(CC2)N(CNC3=O)c2ccccc2)(C1)c1ccc(Cl)c(Cl)c1
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n/an/a 5n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 9: 875-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PN97TF
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50175511
PNG
(CHEMBL95051 | MDL-28163 | [1-(4-Fluoro-benzyl)-1H-...)
Show SMILES COc1ccc(CCN2CCC(CC2)C(=O)c2nc3ccccc3n2Cc2ccc(F)cc2)cc1
Show InChI InChI=1S/C29H30FN3O2/c1-35-25-12-8-21(9-13-25)14-17-32-18-15-23(16-19-32)28(34)29-31-26-4-2-3-5-27(26)33(29)20-22-6-10-24(30)11-7-22/h2-13,23H,14-20H2,1H3
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n/an/a 5.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonistic activity against Tachykinin receptor 1


Bioorg Med Chem Lett 7: 2825-2830 (1997)


Article DOI: 10.1016/S0960-894X(97)10098-1
BindingDB Entry DOI: 10.7270/Q2SF2W50
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50030203
PNG
(1-(1H-Indole-3-carbonyl)-pyrrolidine-2-carboxylic ...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCCN1C(=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C31H32N4O3/c1-34(21-23-13-6-3-7-14-23)31(38)27(19-22-11-4-2-5-12-22)33-29(36)28-17-10-18-35(28)30(37)25-20-32-26-16-9-8-15-24(25)26/h2-9,11-16,20,27-28,32H,10,17-19,21H2,1H3,(H,33,36)/t27-,28?/m1/s1
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n/an/a 5.40n/an/an/an/an/an/a



Fujisawa Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane


J Med Chem 37: 2090-9 (1994)


BindingDB Entry DOI: 10.7270/Q23779BT
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50030177
PNG
((R)-4-Hydroxy-1-(1-methyl-1H-indole-3-carbonyl)-py...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccc(N)cc1)NC(=O)C1C[C@@H](O)CN1C(=O)c1cn(C)c2ccccc12
Show InChI InChI=1S/C32H35N5O4/c1-35-20-26(25-10-6-7-11-28(25)35)31(40)37-19-24(38)17-29(37)30(39)34-27(16-21-12-14-23(33)15-13-21)32(41)36(2)18-22-8-4-3-5-9-22/h3-15,20,24,27,29,38H,16-19,33H2,1-2H3,(H,34,39)/t24-,27-,29?/m1/s1
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Fujisawa Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane


J Med Chem 37: 2090-9 (1994)


BindingDB Entry DOI: 10.7270/Q23779BT
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50290707
PNG
(CHEMBL330367 | CHEMBL330462 | [3-(3,4-Dimethoxy-ph...)
Show SMILES CCOc1cc(cc(OCC)c1OCC)C(=O)N1CCC(CCN2CCC(CC2)C(=O)c2nc3ccccc3n2Cc2ccc(F)cc2)(C1)c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C47H55FN4O7/c1-6-57-41-27-34(28-42(58-7-2)44(41)59-8-3)46(54)51-26-22-47(31-51,35-15-18-39(55-4)40(29-35)56-5)21-25-50-23-19-33(20-24-50)43(53)45-49-37-11-9-10-12-38(37)52(45)30-32-13-16-36(48)17-14-32/h9-18,27-29,33H,6-8,19-26,30-31H2,1-5H3
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n/an/a 5.90n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonistic activity against Tachykinin receptor 1


Bioorg Med Chem Lett 7: 2825-2830 (1997)


Article DOI: 10.1016/S0960-894X(97)10098-1
BindingDB Entry DOI: 10.7270/Q2SF2W50
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50175494
PNG
(1-{2-[(R)-3-(3,4-Dichloro-phenyl)-1-(3,4,5-trimeth...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CC[C@@](CCN2CCC(CC2)(C(N)=O)c2ccccc2)(C1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C34H39Cl2N3O5/c1-42-28-19-23(20-29(43-2)30(28)44-3)31(40)39-18-12-33(22-39,25-9-10-26(35)27(36)21-25)11-15-38-16-13-34(14-17-38,32(37)41)24-7-5-4-6-8-24/h4-10,19-21H,11-18,22H2,1-3H3,(H2,37,41)/t33-/m0/s1
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n/an/a 5.90n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for NK1 receptor in guinea pig lung was determined by using [125 I]-Bolton Hunter labeled SP


Bioorg Med Chem Lett 7: 2531-2536 (1997)


Article DOI: 10.1016/S0960-894X(97)10013-0
BindingDB Entry DOI: 10.7270/Q2154H1T
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50290722
PNG
(CHEMBL98076 | [1-(4-Fluoro-benzyl)-1H-benzoimidazo...)
Show SMILES [#6]-[#8]-c1ccc(-[#6]-[#6]-[#7]-2-[#6]-[#6]\[#6](-[#6]-[#6]-2)=[#7]/c2nc3ccccc3n2-[#6]-c2ccc(F)cc2)cc1
Show InChI InChI=1S/C28H29FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13H,14-20H2,1H3
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n/an/a 5.90n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonistic activity against Tachykinin receptor 1


Bioorg Med Chem Lett 7: 2825-2830 (1997)


Article DOI: 10.1016/S0960-894X(97)10098-1
BindingDB Entry DOI: 10.7270/Q2SF2W50
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50217509
PNG
(CHEMBL354731)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CO[C@@](CCN2CCC3(C[S+]([O-])c4ccccc34)CC2)(C1)c1ccc(Cl)c(Cl)c1
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n/an/a 5.90n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL




Bioorg Med Chem Lett 9: 875-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PN97TF
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50066165
PNG
(2-({(S)-2-[(S)-1-(Benzyl-methyl-carbamoyl)-2-napht...)
Show SMILES COC(=O)c1ccccc1NC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N(C)Cc1ccccc1
Show InChI InChI=1S/C35H36N4O5/c1-38(23-24-11-4-3-5-12-24)33(41)30(22-25-18-19-26-13-6-7-14-27(26)21-25)36-32(40)31-17-10-20-39(31)35(43)37-29-16-9-8-15-28(29)34(42)44-2/h3-9,11-16,18-19,21,30-31H,10,17,20,22-23H2,1-2H3,(H,36,40)(H,37,43)/t30-,31-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Tachykinin receptor 1 agonistic activity as inhibition of contractions evoked by 4 nM [Sar9,Met(O2)11]-SP in guinea pig ileum


J Med Chem 41: 3159-73 (1998)


Article DOI: 10.1021/jm970499g
BindingDB Entry DOI: 10.7270/Q2BZ66QJ
More data for this
Ligand-Target Pair
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