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Compile Data Set for Download or QSAR

Found 3151 hits Enz. Inhib. hit(s) with Target = 'Neurokinin 1 receptor' AND taxid = 9606   
Target
(Institution)
LigandTarget
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


(Homo sapiens (human))
BDBM50295070
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-15-(4-hyd...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C63H76F6N10O15/c1-32(2)20-44(57(89)76-46(25-37-28-71-43-13-8-7-12-41(37)43)56(88)72-27-36-21-38(62(64,65)66)26-39(22-36)63(67,68)69)77-59(91)48-14-9-19-79(48)60(92)47(31-93-61-53(85)52(84)51(83)49(30-80)94-61)78-58(90)45(24-34-10-5-4-6-11-34)75-50(82)29-73-54(86)33(3)74-55(87)42(70)23-35-15-17-40(81)18-16-35/h4-8,10-13,15-18,21-22,26,28,32-33,42,44-49,51-53,61,71,80-81,83-85H,9,14,19-20,23-25,27,29-31,70H2,1-3H3,(H,72,88)(H,73,86)(H,74,87)(H,75,82)(H,76,89)(H,77,91)(H,78,90)/t33-,42+,44+,45+,46+,47+,48+,49-,51-,52+,53-,61-/m1/s1
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0.00110n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell membrane


J Med Chem 52: 5164-75 (2010)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50295070
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-15-(4-hyd...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C63H76F6N10O15/c1-32(2)20-44(57(89)76-46(25-37-28-71-43-13-8-7-12-41(37)43)56(88)72-27-36-21-38(62(64,65)66)26-39(22-36)63(67,68)69)77-59(91)48-14-9-19-79(48)60(92)47(31-93-61-53(85)52(84)51(83)49(30-80)94-61)78-58(90)45(24-34-10-5-4-6-11-34)75-50(82)29-73-54(86)33(3)74-55(87)42(70)23-35-15-17-40(81)18-16-35/h4-8,10-13,15-18,21-22,26,28,32-33,42,44-49,51-53,61,71,80-81,83-85H,9,14,19-20,23-25,27,29-31,70H2,1-3H3,(H,72,88)(H,73,86)(H,74,87)(H,75,82)(H,76,89)(H,77,91)(H,78,90)/t33-,42+,44+,45+,46+,47+,48+,49-,51-,52+,53-,61-/m1/s1
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0.00110n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell membrane


J Med Chem 52: 5164-75 (2010)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50295069
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-2-butyl-1...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C60H72F6N10O9/c1-5-6-16-46(73-56(83)48(28-36-13-8-7-9-14-36)72-51(78)33-70-52(79)35(4)71-53(80)44(67)27-37-19-21-42(77)22-20-37)58(85)76-23-12-18-50(76)57(84)75-47(24-34(2)3)55(82)74-49(29-39-32-68-45-17-11-10-15-43(39)45)54(81)69-31-38-25-40(59(61,62)63)30-41(26-38)60(64,65)66/h7-11,13-15,17,19-22,25-26,30,32,34-35,44,46-50,68,77H,5-6,12,16,18,23-24,27-29,31,33,67H2,1-4H3,(H,69,81)(H,70,79)(H,71,80)(H,72,78)(H,73,83)(H,74,82)(H,75,84)/t35-,44+,46+,47+,48+,49+,50+/m1/s1
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0.00280n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell membrane


J Med Chem 52: 5164-75 (2010)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50295069
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-2-butyl-1...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C60H72F6N10O9/c1-5-6-16-46(73-56(83)48(28-36-13-8-7-9-14-36)72-51(78)33-70-52(79)35(4)71-53(80)44(67)27-37-19-21-42(77)22-20-37)58(85)76-23-12-18-50(76)57(84)75-47(24-34(2)3)55(82)74-49(29-39-32-68-45-17-11-10-15-43(39)45)54(81)69-31-38-25-40(59(61,62)63)30-41(26-38)60(64,65)66/h7-11,13-15,17,19-22,25-26,30,32,34-35,44,46-50,68,77H,5-6,12,16,18,23-24,27-29,31,33,67H2,1-4H3,(H,69,81)(H,70,79)(H,71,80)(H,72,78)(H,73,83)(H,74,82)(H,75,84)/t35-,44+,46+,47+,48+,49+,50+/m1/s1
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0.00280n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell membrane


J Med Chem 52: 5164-75 (2010)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM86055
PNG
(SSR240600)
Show SMILES CC(C)(C1CCN(CCC2(CN(CCO2)C(=O)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2ccc(Cl)c(Cl)c2)CC1)C(N)=O
Show InChI InChI=1S/C31H35Cl2F6N3O3/c1-28(2,27(40)44)20-5-8-41(9-6-20)10-7-29(21-3-4-24(32)25(33)17-21)18-42(11-12-45-29)26(43)15-19-13-22(30(34,35)36)16-23(14-19)31(37,38)39/h3-4,13-14,16-17,20H,5-12,15,18H2,1-2H3,(H2,40,44)
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0.00430n/an/an/an/an/an/an/an/a



Sanofi-Synthélabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1171-9 (2002)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50323869
PNG
((S)-1-((4S,7S,13R)-13-((S)-2-amino-3-(4-hydroxyphe...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C61H72F6N10O9S2/c1-33(2)23-44(53(82)73-46(28-37-31-69-43-16-11-10-15-41(37)43)52(81)70-30-36-24-38(60(62,63)64)29-39(25-36)61(65,66)67)74-55(84)47-17-12-22-77(47)57(86)50-59(5,6)88-87-58(3,4)49(75-51(80)42(68)26-35-18-20-40(78)21-19-35)56(85)71-32-48(79)72-45(54(83)76-50)27-34-13-8-7-9-14-34/h7-11,13-16,18-21,24-25,29,31,33,42,44-47,49-50,69,78H,12,17,22-23,26-28,30,32,68H2,1-6H3,(H,70,81)(H,71,85)(H,72,79)(H,73,82)(H,74,84)(H,75,80)(H,76,83)/t42-,44-,45-,46-,47-,49+,50-/m0/s1
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0.00530n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P frome human NK1 receptor


J Med Chem 53: 5491-501 (2010)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50323869
PNG
((S)-1-((4S,7S,13R)-13-((S)-2-amino-3-(4-hydroxyphe...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C61H72F6N10O9S2/c1-33(2)23-44(53(82)73-46(28-37-31-69-43-16-11-10-15-41(37)43)52(81)70-30-36-24-38(60(62,63)64)29-39(25-36)61(65,66)67)74-55(84)47-17-12-22-77(47)57(86)50-59(5,6)88-87-58(3,4)49(75-51(80)42(68)26-35-18-20-40(78)21-19-35)56(85)71-32-48(79)72-45(54(83)76-50)27-34-13-8-7-9-14-34/h7-11,13-16,18-21,24-25,29,31,33,42,44-47,49-50,69,78H,12,17,22-23,26-28,30,32,68H2,1-6H3,(H,70,81)(H,71,85)(H,72,79)(H,73,82)(H,74,84)(H,75,80)(H,76,83)/t42-,44-,45-,46-,47-,49+,50-/m0/s1
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0.00530n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P frome human NK1 receptor


J Med Chem 53: 5491-501 (2010)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50439327
PNG
(CHEMBL2419544)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C45H45F6N7O8/c1-25(56-41(63)34(52)17-27-11-13-32(59)14-12-27)40(62)54-22-38(60)57-36(18-26-7-3-2-4-8-26)42(64)55-23-39(61)58-37(19-29-21-53-35-10-6-5-9-33(29)35)43(65)66-24-28-15-30(44(46,47)48)20-31(16-28)45(49,50)51/h2-16,20-21,25,34,36-37,53,59H,17-19,22-24,52H2,1H3,(H,54,62)(H,55,64)(H,56,63)(H,57,60)(H,58,61)/t25-,34+,36+,37+/m1/s1
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0.00570n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 23: 4975-8 (2013)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM86055
PNG
(SSR240600)
Show SMILES CC(C)(C1CCN(CCC2(CN(CCO2)C(=O)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2ccc(Cl)c(Cl)c2)CC1)C(N)=O
Show InChI InChI=1S/C31H35Cl2F6N3O3/c1-28(2,27(40)44)20-5-8-41(9-6-20)10-7-29(21-3-4-24(32)25(33)17-21)18-42(11-12-45-29)26(43)15-19-13-22(30(34,35)36)16-23(14-19)31(37,38)39/h3-4,13-14,16-17,20H,5-12,15,18H2,1-2H3,(H2,40,44)
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0.00610n/an/an/an/an/an/an/an/a



Sanofi-Synthélabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1171-9 (2002)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50264406
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-15-(4-hyd...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C59H70F6N10O9S/c1-33(2)23-46(54(81)73-48(28-38-31-67-44-14-9-8-13-42(38)44)53(80)68-30-37-24-39(58(60,61)62)29-40(25-37)59(63,64)65)74-56(83)49-15-10-21-75(49)57(84)45(20-22-85-4)72-55(82)47(27-35-11-6-5-7-12-35)71-50(77)32-69-51(78)34(3)70-52(79)43(66)26-36-16-18-41(76)19-17-36/h5-9,11-14,16-19,24-25,29,31,33-34,43,45-49,67,76H,10,15,20-23,26-28,30,32,66H2,1-4H3,(H,68,80)(H,69,78)(H,70,79)(H,71,77)(H,72,82)(H,73,81)(H,74,83)/t34-,43+,45+,46+,47+,48+,49+/m1/s1
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0.00650n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P frome human NK1 receptor


J Med Chem 53: 5491-501 (2010)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50264406
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-15-(4-hyd...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C59H70F6N10O9S/c1-33(2)23-46(54(81)73-48(28-38-31-67-44-14-9-8-13-42(38)44)53(80)68-30-37-24-39(58(60,61)62)29-40(25-37)59(63,64)65)74-56(83)49-15-10-21-75(49)57(84)45(20-22-85-4)72-55(82)47(27-35-11-6-5-7-12-35)71-50(77)32-69-51(78)34(3)70-52(79)43(66)26-36-16-18-41(76)19-17-36/h5-9,11-14,16-19,24-25,29,31,33-34,43,45-49,67,76H,10,15,20-23,26-28,30,32,66H2,1-4H3,(H,68,80)(H,69,78)(H,70,79)(H,71,77)(H,72,82)(H,73,81)(H,74,83)/t34-,43+,45+,46+,47+,48+,49+/m1/s1
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0.00650n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell membrane by liquid scintillation counting


J Med Chem 51: 6334-47 (2008)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50264406
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-15-(4-hyd...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C59H70F6N10O9S/c1-33(2)23-46(54(81)73-48(28-38-31-67-44-14-9-8-13-42(38)44)53(80)68-30-37-24-39(58(60,61)62)29-40(25-37)59(63,64)65)74-56(83)49-15-10-21-75(49)57(84)45(20-22-85-4)72-55(82)47(27-35-11-6-5-7-12-35)71-50(77)32-69-51(78)34(3)70-52(79)43(66)26-36-16-18-41(76)19-17-36/h5-9,11-14,16-19,24-25,29,31,33-34,43,45-49,67,76H,10,15,20-23,26-28,30,32,66H2,1-4H3,(H,68,80)(H,69,78)(H,70,79)(H,71,77)(H,72,82)(H,73,81)(H,74,83)/t34-,43+,45+,46+,47+,48+,49+/m1/s1
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0.00700n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell membranes


Bioorg Med Chem 17: 7337-43 (2009)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50264406
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-15-(4-hyd...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C59H70F6N10O9S/c1-33(2)23-46(54(81)73-48(28-38-31-67-44-14-9-8-13-42(38)44)53(80)68-30-37-24-39(58(60,61)62)29-40(25-37)59(63,64)65)74-56(83)49-15-10-21-75(49)57(84)45(20-22-85-4)72-55(82)47(27-35-11-6-5-7-12-35)71-50(77)32-69-51(78)34(3)70-52(79)43(66)26-36-16-18-41(76)19-17-36/h5-9,11-14,16-19,24-25,29,31,33-34,43,45-49,67,76H,10,15,20-23,26-28,30,32,66H2,1-4H3,(H,68,80)(H,69,78)(H,70,79)(H,71,77)(H,72,82)(H,73,81)(H,74,83)/t34-,43+,45+,46+,47+,48+,49+/m1/s1
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0.00700n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell membranes


Bioorg Med Chem 17: 7337-43 (2009)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50341318
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-15-(4-hyd...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C61H74F6N10O9S/c1-33(2)21-48(56(83)75-50(27-39-31-69-46-16-11-10-15-43(39)46)55(82)70-30-38-24-40(60(62,63)64)28-41(25-38)61(65,66)67)76-58(85)51-17-12-19-77(51)59(86)47(18-20-87-6)74-57(84)49(26-37-13-8-7-9-14-37)73-52(79)32-71-53(80)36(5)72-54(81)45(68)29-44-34(3)22-42(78)23-35(44)4/h7-11,13-16,22-25,28,31,33,36,45,47-51,69,78H,12,17-21,26-27,29-30,32,68H2,1-6H3,(H,70,82)(H,71,80)(H,72,81)(H,73,79)(H,74,84)(H,75,83)(H,76,85)/t36-,45+,47+,48+,49+,50+,51+/m1/s1
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0.00790n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells


J Med Chem 54: 2029-38 (2011)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50341318
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-15-(4-hyd...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C61H74F6N10O9S/c1-33(2)21-48(56(83)75-50(27-39-31-69-46-16-11-10-15-43(39)46)55(82)70-30-38-24-40(60(62,63)64)28-41(25-38)61(65,66)67)76-58(85)51-17-12-19-77(51)59(86)47(18-20-87-6)74-57(84)49(26-37-13-8-7-9-14-37)73-52(79)32-71-53(80)36(5)72-54(81)45(68)29-44-34(3)22-42(78)23-35(44)4/h7-11,13-16,22-25,28,31,33,36,45,47-51,69,78H,12,17-21,26-27,29-30,32,68H2,1-6H3,(H,70,82)(H,71,80)(H,72,81)(H,73,79)(H,74,84)(H,75,83)(H,76,85)/t36-,45+,47+,48+,49+,50+,51+/m1/s1
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0.00790n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells


J Med Chem 54: 2029-38 (2011)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50439329
PNG
(CHEMBL2419542)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C49H53F6N7O8/c1-27(2)17-39(45(67)62-41(22-32-24-57-38-12-8-7-11-36(32)38)47(69)70-26-31-18-33(48(50,51)52)23-34(19-31)49(53,54)55)61-46(68)40(21-29-9-5-4-6-10-29)60-42(64)25-58-43(65)28(3)59-44(66)37(56)20-30-13-15-35(63)16-14-30/h4-16,18-19,23-24,27-28,37,39-41,57,63H,17,20-22,25-26,56H2,1-3H3,(H,58,65)(H,59,66)(H,60,64)(H,61,68)(H,62,67)/t28-,37+,39+,40+,41+/m1/s1
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0.00900n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 23: 4975-8 (2013)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50186527
PNG
((R)-3-((1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)m...)
Show SMILES C[C@@H](OCC1(CC(N)C1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H21F6NO/c1-13(14-7-16(20(22,23)24)9-17(8-14)21(25,26)27)29-12-19(10-18(28)11-19)15-5-3-2-4-6-15/h2-9,13,18H,10-12,28H2,1H3/t13-,18?,19?/m1/s1
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0.0200n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 3859-63 (2006)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50419354
PNG
(GR205171A | VOFOPITANT DIHYDROCHLORIDE)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)-n1nnnc1C(F)(F)F
Show InChI InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3/t17-,19-/m0/s1
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0.0251n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting


Bioorg Med Chem 19: 6430-46 (2011)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50439326
PNG
(CHEMBL2419537)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C57H67F6N9O10S/c1-31(2)21-45(53(79)72-47(26-37-28-65-43-14-10-9-13-41(37)43)55(81)82-30-36-22-38(56(58,59)60)27-39(23-36)57(61,62)63)71-50(76)33(4)68-52(78)44(19-20-83-5)70-54(80)46(25-34-11-7-6-8-12-34)69-48(74)29-66-49(75)32(3)67-51(77)42(64)24-35-15-17-40(73)18-16-35/h6-18,22-23,27-28,31-33,42,44-47,65,73H,19-21,24-26,29-30,64H2,1-5H3,(H,66,75)(H,67,77)(H,68,78)(H,69,74)(H,70,80)(H,71,76)(H,72,79)/t32-,33+,42+,44+,45+,46+,47+/m1/s1
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0.0340n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 23: 4975-8 (2013)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50001450
PNG
((SP)Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH...)
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)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
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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0.0440n/an/an/an/an/an/an/an/a



Sanofi-Synthélabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1171-9 (2002)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM21007
PNG
(C-terminal modified bifunctional peptide, 1 | H-Ty...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C54H60F6N8O9/c1-30(2)20-42(49(73)67-44(25-35-27-62-41-13-8-7-12-39(35)41)52(76)77-29-34-21-36(53(55,56)57)26-37(22-34)54(58,59)60)66-50(74)45-14-9-19-68(45)51(75)43(24-32-10-5-4-6-11-32)65-46(70)28-63-47(71)31(3)64-48(72)40(61)23-33-15-17-38(69)18-16-33/h4-8,10-13,15-18,21-22,26-27,30-31,40,42-45,62,69H,9,14,19-20,23-25,28-29,61H2,1-3H3,(H,63,71)(H,64,72)(H,65,70)(H,66,74)(H,67,73)/t31-,40+,42+,43+,44+,45+/m1/s1
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0.0460 -59.0n/an/an/an/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...


J Med Chem 51: 1369-76 (2008)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50408664
PNG
(GR-205171 | VOFOPITANT)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)-n1nnnc1C(F)(F)F
Show InChI InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3/t17-,19-/m0/s1
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0.0501n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human recombinant NK1 receptor expressed in CHO cells


J Med Chem 52: 3238-47 (2009)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50419334
PNG
(CHEMBL1911965 | CHEMBL1911967)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CNC(=O)C1CO
Show InChI InChI=1S/C30H28F7N3O3/c1-15-7-19(31)5-6-20(15)21-11-24(22-12-39-26(42)23(22)14-41)38-13-25(21)40(4)27(43)28(2,3)16-8-17(29(32,33)34)10-18(9-16)30(35,36)37/h5-11,13,22-23,41H,12,14H2,1-4H3,(H,39,42)
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0.0501n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NK1 receptor expressed in human U20S cells assessed as effect on substance P-induced intracellular calcium l...


Bioorg Med Chem Lett 21: 6899-904 (2011)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50295067
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-2-butyl-1...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO[C@@H]1O[C@H](CC)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C70H89F6N11O15/c1-6-8-18-49(83-64(97)51(30-39-15-10-9-11-16-39)82-56(89)35-80-60(93)38(5)81-61(94)47(77)29-40-21-23-45(88)24-22-40)67(100)87-25-14-20-54(87)66(99)85-50(26-37(3)4)63(96)86-53(36-101-68-59(92)58(91)57(90)55(7-2)102-68)65(98)84-52(31-42-34-78-48-19-13-12-17-46(42)48)62(95)79-33-41-27-43(69(71,72)73)32-44(28-41)70(74,75)76/h9-13,15-17,19,21-24,27-28,32,34,37-38,47,49-55,57-59,68,78,88,90-92H,6-8,14,18,20,25-26,29-31,33,35-36,77H2,1-5H3,(H,79,95)(H,80,93)(H,81,94)(H,82,89)(H,83,97)(H,84,98)(H,85,99)(H,86,96)/t38-,47+,49+,50+,51+,52+,53+,54+,55-,57-,58+,59-,68-/m1/s1
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0.0520n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell membrane


J Med Chem 52: 5164-75 (2010)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50295067
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-2-butyl-1...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO[C@@H]1O[C@H](CC)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C70H89F6N11O15/c1-6-8-18-49(83-64(97)51(30-39-15-10-9-11-16-39)82-56(89)35-80-60(93)38(5)81-61(94)47(77)29-40-21-23-45(88)24-22-40)67(100)87-25-14-20-54(87)66(99)85-50(26-37(3)4)63(96)86-53(36-101-68-59(92)58(91)57(90)55(7-2)102-68)65(98)84-52(31-42-34-78-48-19-13-12-17-46(42)48)62(95)79-33-41-27-43(69(71,72)73)32-44(28-41)70(74,75)76/h9-13,15-17,19,21-24,27-28,32,34,37-38,47,49-55,57-59,68,78,88,90-92H,6-8,14,18,20,25-26,29-31,33,35-36,77H2,1-5H3,(H,79,95)(H,80,93)(H,81,94)(H,82,89)(H,83,97)(H,84,98)(H,85,99)(H,86,96)/t38-,47+,49+,50+,51+,52+,53+,54+,55-,57-,58+,59-,68-/m1/s1
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PubMed
0.0520n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell membrane


J Med Chem 52: 5164-75 (2010)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50419337
PNG
(CHEMBL1911968)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CN(C)C(=O)C1CO
Show InChI InChI=1S/C31H30F7N3O3/c1-16-8-20(32)6-7-21(16)22-12-25(23-14-40(4)27(43)24(23)15-42)39-13-26(22)41(5)28(44)29(2,3)17-9-18(30(33,34)35)11-19(10-17)31(36,37)38/h6-13,23-24,42H,14-15H2,1-5H3
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PubMed
0.0631n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NK1 receptor expressed in human U20S cells assessed as effect on substance P-induced intracellular calcium l...


Bioorg Med Chem Lett 21: 6899-904 (2011)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50442585
PNG
(GW823296X | ORVEPITANT)
Show SMILES C[C@@H](N(C)C(=O)N1CC[C@@H](C[C@@H]1c1ccc(F)cc1C)N1CCN2[C@@H](CCC2=O)C1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C31H35F7N4O2/c1-18-12-23(32)4-6-26(18)27-16-24(40-10-11-41-25(17-40)5-7-28(41)43)8-9-42(27)29(44)39(3)19(2)20-13-21(30(33,34)35)15-22(14-20)31(36,37)38/h4,6,12-15,19,24-25,27H,5,7-11,16-17H2,1-3H3/t19-,24+,25+,27-/m1/s1
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PubMed
0.0631n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]SP from human recombinant NK1 receptor expressed in CHO cells after 40 mins by scintillation counting analysis


Bioorg Med Chem 21: 6264-73 (2013)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50442588
PNG
(CHEMBL2441373)
Show SMILES C[C@@H](N(C)C(=O)N1CC[C@H](C[C@@H]1c1ccc(F)cc1C)N1CCN2[C@@H](CCC2=O)C1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C31H35F7N4O2/c1-18-12-23(32)4-6-26(18)27-16-24(40-10-11-41-25(17-40)5-7-28(41)43)8-9-42(27)29(44)39(3)19(2)20-13-21(30(33,34)35)15-22(14-20)31(36,37)38/h4,6,12-15,19,24-25,27H,5,7-11,16-17H2,1-3H3/t19-,24-,25+,27-/m1/s1
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0.0646n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]SP from human recombinant NK1 receptor expressed in CHO cells after 40 mins by scintillation counting analysis


Bioorg Med Chem 21: 6264-73 (2013)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50439325
PNG
(CHEMBL2419538)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NC1(CCCC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C60H71F6N9O10S/c1-34(2)24-47(53(80)73-49(29-39-31-68-45-15-9-8-14-43(39)45)56(83)85-33-38-25-40(59(61,62)63)30-41(26-38)60(64,65)66)74-57(84)58(21-10-11-22-58)75-55(82)46(20-23-86-4)72-54(81)48(28-36-12-6-5-7-13-36)71-50(77)32-69-51(78)35(3)70-52(79)44(67)27-37-16-18-42(76)19-17-37/h5-9,12-19,25-26,30-31,34-35,44,46-49,68,76H,10-11,20-24,27-29,32-33,67H2,1-4H3,(H,69,78)(H,70,79)(H,71,77)(H,72,81)(H,73,80)(H,74,84)(H,75,82)/t35-,44+,46+,47+,48+,49+/m1/s1
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PubMed
0.0660n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 23: 4975-8 (2013)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50341314
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-2-butyl-1...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C62H76F6N10O9/c1-7-8-18-48(75-58(85)50(27-38-15-10-9-11-16-38)74-53(80)33-72-54(81)37(6)73-55(82)46(69)30-45-35(4)23-43(79)24-36(45)5)60(87)78-21-14-20-52(78)59(86)77-49(22-34(2)3)57(84)76-51(28-40-32-70-47-19-13-12-17-44(40)47)56(83)71-31-39-25-41(61(63,64)65)29-42(26-39)62(66,67)68/h9-13,15-17,19,23-26,29,32,34,37,46,48-52,70,79H,7-8,14,18,20-22,27-28,30-31,33,69H2,1-6H3,(H,71,83)(H,72,81)(H,73,82)(H,74,80)(H,75,85)(H,76,84)(H,77,86)/t37-,46+,48+,49+,50+,51+,52+/m1/s1
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PubMed
0.0750n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells


J Med Chem 54: 2029-38 (2011)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50341314
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-2-butyl-1...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C62H76F6N10O9/c1-7-8-18-48(75-58(85)50(27-38-15-10-9-11-16-38)74-53(80)33-72-54(81)37(6)73-55(82)46(69)30-45-35(4)23-43(79)24-36(45)5)60(87)78-21-14-20-52(78)59(86)77-49(22-34(2)3)57(84)76-51(28-40-32-70-47-19-13-12-17-44(40)47)56(83)71-31-39-25-41(61(63,64)65)29-42(26-39)62(66,67)68/h9-13,15-17,19,23-26,29,32,34,37,46,48-52,70,79H,7-8,14,18,20-22,27-28,30-31,33,69H2,1-6H3,(H,71,83)(H,72,81)(H,73,82)(H,74,80)(H,75,85)(H,76,84)(H,77,86)/t37-,46+,48+,49+,50+,51+,52+/m1/s1
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0.0750n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells


J Med Chem 54: 2029-38 (2011)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50295072
PNG
((S)-1-((2S,5S,11R,14S)-14-amino-5-benzyl-2-butyl-1...)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C63H76F6N10O15/c1-3-4-14-44(76-57(89)45(25-34-11-6-5-7-12-34)75-50(82)30-73-54(86)33(2)74-55(87)42(70)24-35-17-19-40(81)20-18-35)60(92)79-21-10-16-48(79)59(91)78-47(32-93-61-53(85)52(84)51(83)49(31-80)94-61)58(90)77-46(26-37-29-71-43-15-9-8-13-41(37)43)56(88)72-28-36-22-38(62(64,65)66)27-39(23-36)63(67,68)69/h5-9,11-13,15,17-20,22-23,27,29,33,42,44-49,51-53,61,71,80-81,83-85H,3-4,10,14,16,21,24-26,28,30-32,70H2,1-2H3,(H,72,88)(H,73,86)(H,74,87)(H,75,82)(H,76,89)(H,77,90)(H,78,91)/t33-,42+,44+,45+,46+,47+,48+,49-,51-,52+,53-,61-/m1/s1
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0.0770n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell membrane


J Med Chem 52: 5164-75 (2010)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50419332
PNG
(CHEMBL1911964)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1NC(=O)CC1CO
Show InChI InChI=1S/C30H28F7N3O3/c1-15-7-20(31)5-6-21(15)22-12-23(26-16(14-41)8-25(42)39-26)38-13-24(22)40(4)27(43)28(2,3)17-9-18(29(32,33)34)11-19(10-17)30(35,36)37/h5-7,9-13,16,26,41H,8,14H2,1-4H3,(H,39,42)
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0.0794n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NK1 receptor expressed in human U20S cells assessed as effect on substance P-induced intracellular calcium l...


Bioorg Med Chem Lett 21: 6899-904 (2011)

More data for this
Ligand-Target Pair
Neurokinin 1 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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0.0794n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Binding affinity to NK1 receptor (unknown origin)


Bioorg Med Chem Lett 24: 510-4 (2014)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50417977
PNG
(CHEMBL1672044)
Show SMILES CN(C)[C@H]1CCN([C@H](C1)c1ccc(F)cc1C)C(=O)N(C)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C25H28F7N3O/c1-15-9-19(26)5-6-21(15)22-13-20(33(2)3)7-8-35(22)23(36)34(4)14-16-10-17(24(27,28)29)12-18(11-16)25(30,31)32/h5-6,9-12,20,22H,7-8,13-14H2,1-4H3/t20-,22+/m0/s1
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0.0794n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]SP from human NK1 receptor expressed in CHO cells by liquid scintillation counting


J Med Chem 54: 1071-9 (2011)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50417978
PNG
(CHEMBL1672047)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)N1CC[C@@H](C[C@@H]1c1ccc(F)cc1C)N1CCC1
Show InChI InChI=1S/C26H28F7N3O/c1-16-10-20(27)4-5-22(16)23-14-21(35-7-3-8-35)6-9-36(23)24(37)34(2)15-17-11-18(25(28,29)30)13-19(12-17)26(31,32)33/h4-5,10-13,21,23H,3,6-9,14-15H2,1-2H3/t21-,23+/m0/s1
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0.0813n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]SP from human NK1 receptor expressed in CHO cells by liquid scintillation counting


J Med Chem 54: 1071-9 (2011)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM21021
PNG
(Bifunctional Peptide Ligand, 5 (TY005) | CHEMBL389...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C59H69F6N9O10S/c1-33(2)23-46(53(79)73-48(28-38-30-67-44-14-9-8-13-42(38)44)57(83)84-32-37-24-39(58(60,61)62)29-40(25-37)59(63,64)65)72-55(81)49-15-10-21-74(49)56(82)45(20-22-85-4)71-54(80)47(27-35-11-6-5-7-12-35)70-50(76)31-68-51(77)34(3)69-52(78)43(66)26-36-16-18-41(75)19-17-36/h5-9,11-14,16-19,24-25,29-30,33-34,43,45-49,67,75H,10,15,20-23,26-28,31-32,66H2,1-4H3,(H,68,77)(H,69,78)(H,70,76)(H,71,80)(H,72,81)(H,73,79)/t34-,43+,45+,46+,47+,48+,49+/m1/s1
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0.0820n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 23: 4975-8 (2013)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM21021
PNG
(Bifunctional Peptide Ligand, 5 (TY005) | CHEMBL389...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C59H69F6N9O10S/c1-33(2)23-46(53(79)73-48(28-38-30-67-44-14-9-8-13-42(38)44)57(83)84-32-37-24-39(58(60,61)62)29-40(25-37)59(63,64)65)72-55(81)49-15-10-21-74(49)56(82)45(20-22-85-4)71-54(80)47(27-35-11-6-5-7-12-35)70-50(76)31-68-51(77)34(3)69-52(78)43(66)26-36-16-18-41(75)19-17-36/h5-9,11-14,16-19,24-25,29-30,33-34,43,45-49,67,75H,10,15,20-23,26-28,31-32,66H2,1-4H3,(H,68,77)(H,69,78)(H,70,76)(H,71,80)(H,72,81)(H,73,79)/t34-,43+,45+,46+,47+,48+,49+/m1/s1
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0.0840n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell membrane by liquid scintillation counting


J Med Chem 51: 6334-47 (2008)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50439330
PNG
(CHEMBL2419541)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C48H51F6N7O8S/c1-27(58-43(65)36(55)20-29-12-14-34(62)15-13-29)42(64)57-25-41(63)59-39(21-28-8-4-3-5-9-28)45(67)60-38(16-17-70-2)44(66)61-40(22-31-24-56-37-11-7-6-10-35(31)37)46(68)69-26-30-18-32(47(49,50)51)23-33(19-30)48(52,53)54/h3-15,18-19,23-24,27,36,38-40,56,62H,16-17,20-22,25-26,55H2,1-2H3,(H,57,64)(H,58,65)(H,59,63)(H,60,67)(H,61,66)/t27-,36+,38+,39+,40+/m1/s1
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0.0900n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 23: 4975-8 (2013)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50439328
PNG
(CHEMBL2419543)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C48H49F6N7O8/c1-27(58-43(65)36(55)20-29-13-15-34(62)16-14-29)42(64)57-25-41(63)59-38(21-28-8-3-2-4-9-28)45(67)61-17-7-12-40(61)44(66)60-39(22-31-24-56-37-11-6-5-10-35(31)37)46(68)69-26-30-18-32(47(49,50)51)23-33(19-30)48(52,53)54/h2-6,8-11,13-16,18-19,23-24,27,36,38-40,56,62H,7,12,17,20-22,25-26,55H2,1H3,(H,57,64)(H,58,65)(H,59,63)(H,60,66)/t27-,36+,38+,39+,40+/m1/s1
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0.0970n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 23: 4975-8 (2013)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50186522
PNG
(CHEMBL379072 | trans-N-{3-[(R)-1-(3,5-bis-trifluor...)
Show SMILES C[C@@H](OC[C@]1(C[C@@H](C1)NC(C)=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H23F6NO2/c1-14(16-8-18(22(24,25)26)10-19(9-16)23(27,28)29)32-13-21(17-6-4-3-5-7-17)11-20(12-21)30-15(2)31/h3-10,14,20H,11-13H2,1-2H3,(H,30,31)/t14-,20-,21+/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 3859-63 (2006)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50304490
PNG
(CHEMBL611926 | H-Tyr-c[D-Cys-Gly-Phe-Nle-Pro-Cys]-...)
Show SMILES CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CSSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C57H64F6N10O9S2/c1-2-3-13-42-55(82)73-20-9-15-47(73)54(81)72-46(53(80)70-44(25-35-28-65-41-14-8-7-12-39(35)41)50(77)66-27-34-21-36(56(58,59)60)26-37(22-34)57(61,62)63)31-84-83-30-45(71-49(76)40(64)23-33-16-18-38(74)19-17-33)51(78)67-29-48(75)68-43(52(79)69-42)24-32-10-5-4-6-11-32/h4-8,10-12,14,16-19,21-22,26,28,40,42-47,65,74H,2-3,9,13,15,20,23-25,27,29-31,64H2,1H3,(H,66,77)(H,67,78)(H,68,75)(H,69,79)(H,70,80)(H,71,76)(H,72,81)/t40-,42-,43-,44-,45+,46-,47-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell membranes


Bioorg Med Chem 17: 7337-43 (2009)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM86055
PNG
(SSR240600)
Show SMILES CC(C)(C1CCN(CCC2(CN(CCO2)C(=O)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2ccc(Cl)c(Cl)c2)CC1)C(N)=O
Show InChI InChI=1S/C31H35Cl2F6N3O3/c1-28(2,27(40)44)20-5-8-41(9-6-20)10-7-29(21-3-4-24(32)25(33)17-21)18-42(11-12-45-29)26(43)15-19-13-22(30(34,35)36)16-23(14-19)31(37,38)39/h3-4,13-14,16-17,20H,5-12,15,18H2,1-2H3,(H2,40,44)
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0.100n/an/an/an/an/an/an/an/a



Sanofi-Synthélabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1171-9 (2002)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50279775
PNG
((S)-3-Cyano-naphthalene-1-carboxylic acid {2-(3,4-...)
Show SMILES CN(C[C@@H](CCN1CCC(CC1)c1ccccc1[S@](C)=O)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(cc2ccccc12)C#N
Show InChI InChI=1S/C35H35Cl2N3O2S/c1-39(35(41)31-20-24(22-38)19-27-7-3-4-8-29(27)31)23-28(26-11-12-32(36)33(37)21-26)15-18-40-16-13-25(14-17-40)30-9-5-6-10-34(30)43(2)42/h3-12,19-21,25,28H,13-18,23H2,1-2H3/t28-,43+/m1/s1
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0.100n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Binding affinity against human cloned Tachykinin receptor 1 expressed in MEL cells


Bioorg Med Chem Lett 11: 2769-73 (2001)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50419333
PNG
(CHEMBL1911970)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CC(=O)NC1(CO)CO
Show InChI InChI=1S/C31H30F7N3O4/c1-16-7-20(32)5-6-21(16)22-11-24(23-12-26(44)40-29(23,14-42)15-43)39-13-25(22)41(4)27(45)28(2,3)17-8-18(30(33,34)35)10-19(9-17)31(36,37)38/h5-11,13,23,42-43H,12,14-15H2,1-4H3,(H,40,44)
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0.100n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NK1 receptor expressed in human U20S cells assessed as effect on substance P-induced intracellular calcium l...


Bioorg Med Chem Lett 21: 6899-904 (2011)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50417973
PNG
(CHEMBL1672053)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)N1CC[C@@H](C[C@@H]1c1ccc(F)cc1C)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C29H33F7N4O2/c1-18-12-23(30)4-5-25(18)26-16-24(39-10-8-38(9-11-39)19(2)41)6-7-40(26)27(42)37(3)17-20-13-21(28(31,32)33)15-22(14-20)29(34,35)36/h4-5,12-15,24,26H,6-11,16-17H2,1-3H3/t24-,26+/m0/s1
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0.117n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]SP from human NK1 receptor expressed in CHO cells by liquid scintillation counting


J Med Chem 54: 1071-9 (2011)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50439324
PNG
(CHEMBL2419539)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C58H69F6N9O10S/c1-32(2)22-45(51(78)71-47(27-37-29-66-43-15-11-10-14-41(37)43)54(81)83-31-36-23-38(57(59,60)61)28-39(24-36)58(62,63)64)72-55(82)56(4,5)73-53(80)44(20-21-84-6)70-52(79)46(26-34-12-8-7-9-13-34)69-48(75)30-67-49(76)33(3)68-50(77)42(65)25-35-16-18-40(74)19-17-35/h7-19,23-24,28-29,32-33,42,44-47,66,74H,20-22,25-27,30-31,65H2,1-6H3,(H,67,76)(H,68,77)(H,69,75)(H,70,79)(H,71,78)(H,72,82)(H,73,80)/t33-,42+,44+,45+,46+,47+/m1/s1
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0.120n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 23: 4975-8 (2013)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50279775
PNG
((S)-3-Cyano-naphthalene-1-carboxylic acid {2-(3,4-...)
Show SMILES CN(C[C@@H](CCN1CCC(CC1)c1ccccc1[S@](C)=O)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(cc2ccccc12)C#N
Show InChI InChI=1S/C35H35Cl2N3O2S/c1-39(35(41)31-20-24(22-38)19-27-7-3-4-8-29(27)31)23-28(26-11-12-32(36)33(37)21-26)15-18-40-16-13-25(14-17-40)30-9-5-6-10-34(30)43(2)42/h3-12,19-21,25,28H,13-18,23H2,1-2H3/t28-,43+/m1/s1
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0.120n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of binding of [3H]SP to Tachykinin receptor 1 of human tachykinin receptor expressed in mouse erythroleukemia cells


J Med Chem 45: 3972-83 (2002)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50105595
PNG
((R,S)-3-Cyano-naphthalene-1-carboxylic acid {2-(3,...)
Show SMILES CN(C[C@@H](CCN1CCC(CC1)c1ccccc1S(C)=O)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(cc2ccccc12)C#N
Show InChI InChI=1S/C35H35Cl2N3O2S/c1-39(35(41)31-20-24(22-38)19-27-7-3-4-8-29(27)31)23-28(26-11-12-32(36)33(37)21-26)15-18-40-16-13-25(14-17-40)30-9-5-6-10-34(30)43(2)42/h3-12,19-21,25,28H,13-18,23H2,1-2H3/t28-,43?/m1/s1
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0.120n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by PDSP Ki Database




J Pharmacol Exp Ther 298: 307-15 (2001)

More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (human))
BDBM50336575
PNG
(CHEMBL1672054 | cis-(1'-Acetyl-N-{(1R)-1-[3,5-bis(...)
Show SMILES C[C@@H](N(C)C(=O)N1CC[C@@H](C[C@@H]1c1ccc(F)cc1C)N1CCN(CC1)C(C)=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C30H35F7N4O2/c1-18-13-24(31)5-6-26(18)27-17-25(40-11-9-39(10-12-40)20(3)42)7-8-41(27)28(43)38(4)19(2)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37/h5-6,13-16,19,25,27H,7-12,17H2,1-4H3/t19-,25+,27-/m1/s1
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0.126n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]GR205171 from human NK1 receptor in cortex homogenate by liquid scintillation counting


J Med Chem 54: 1071-9 (2011)

More data for this
Ligand-Target Pair
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