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Compile Data Set for Download or QSAR

Found 663 hits with Last Name = 'nomeir' and Initial = 'a'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Substance-P receptor


(Homo sapiens (Human))
BDBM50328970
PNG
(CHEMBL1270066 | N-((3S,6S)-6-(((R)-1-(3,5-bis(trif...)
Show SMILES C[C@@H](OC[C@]1(CC[C@@H](CN1)NC(C)=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C24H26F6N2O2/c1-15(17-10-19(23(25,26)27)12-20(11-17)24(28,29)30)34-14-22(18-6-4-3-5-7-18)9-8-21(13-31-22)32-16(2)33/h3-7,10-12,15,21,31H,8-9,13-14H2,1-2H3,(H,32,33)/t15-,21+,22-/m1/s1
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0.150n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328981
PNG
((3R,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)...)
Show SMILES C[C@@H](OC[C@]1(CC[C@H](CN1)C(N)=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H24F6N2O2/c1-14(16-9-18(22(24,25)26)11-19(10-16)23(27,28)29)33-13-21(17-5-3-2-4-6-17)8-7-15(12-31-21)20(30)32/h2-6,9-11,14-15,31H,7-8,12-13H2,1H3,(H2,30,32)/t14-,15-,21-/m1/s1
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0.190n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50243425
PNG
(1-((3S,5S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phen...)
Show SMILES C[C@@H](OC[C@]1(C[C@H](N2CCCC2=O)C(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C25H24F6N2O3/c1-15(16-10-18(24(26,27)28)12-19(11-16)25(29,30)31)36-14-23(17-6-3-2-4-7-17)13-20(22(35)32-23)33-9-5-8-21(33)34/h2-4,6-7,10-12,15,20H,5,8-9,13-14H2,1H3,(H,32,35)/t15-,20+,23-/m1/s1
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0.200n/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 18: 4168-71 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(GUINEA PIG)
BDBM50116083
PNG
(3,5-Dichloro-N-[3-(3,4-dichloro-phenyl)-5-(3-dimet...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(CC1)N1CCCC(CC(=O)N(C)C)C1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C34H43Cl4N5O4/c1-40(2)32(44)19-23-6-5-12-43(34(23)46)27-9-13-42(14-10-27)15-11-28(22-7-8-29(37)30(38)18-22)31(39-47-4)21-41(3)33(45)24-16-25(35)20-26(36)17-24/h7-8,16-18,20,23,27-28H,5-6,9-15,19,21H2,1-4H3/b39-31+/t23?,28-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro binding to Tachykinin receptor 2


Bioorg Med Chem Lett 12: 2125-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00340-2
BindingDB Entry DOI: 10.7270/Q2JQ11JS
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50243427
PNG
(1-((3S,5S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phen...)
Show SMILES C[C@@H](OC[C@]1(C[C@H](N2CCCCC2=O)C(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C26H26F6N2O3/c1-16(17-11-19(25(27,28)29)13-20(12-17)26(30,31)32)37-15-24(18-7-3-2-4-8-18)14-21(23(36)33-24)34-10-6-5-9-22(34)35/h2-4,7-8,11-13,16,21H,5-6,9-10,14-15H2,1H3,(H,33,36)/t16-,21+,24-/m1/s1
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0.200n/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 18: 4168-71 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50243428
PNG
(1-((3R,5S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phen...)
Show SMILES C[C@@H](OC[C@]1(C[C@@H](N2CCCCC2=O)C(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C26H26F6N2O3/c1-16(17-11-19(25(27,28)29)13-20(12-17)26(30,31)32)37-15-24(18-7-3-2-4-8-18)14-21(23(36)33-24)34-10-6-5-9-22(34)35/h2-4,7-8,11-13,16,21H,5-6,9-10,14-15H2,1H3,(H,33,36)/t16-,21-,24-/m1/s1
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0.200n/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 18: 4168-71 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328980
PNG
((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)...)
Show SMILES C[C@@H](OC[C@]1(CC[C@@H](CN1)C(N)=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H24F6N2O2/c1-14(16-9-18(22(24,25)26)11-19(10-16)23(27,28)29)33-13-21(17-5-3-2-4-6-17)8-7-15(12-31-21)20(30)32/h2-6,9-11,14-15,31H,7-8,12-13H2,1H3,(H2,30,32)/t14-,15+,21-/m1/s1
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0.220n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328973
PNG
(CHEMBL1270175 | N-((3S,6S)-6-(((R)-1-(3,5-bis(trif...)
Show SMILES C[C@@H](OC[C@]1(CC[C@@H](CN1)NC(=O)C1CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C26H28F6N2O2/c1-16(18-11-20(25(27,28)29)13-21(12-18)26(30,31)32)36-15-24(19-5-3-2-4-6-19)10-9-22(14-33-24)34-23(35)17-7-8-17/h2-6,11-13,16-17,22,33H,7-10,14-15H2,1H3,(H,34,35)/t16-,22+,24-/m1/s1
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0.230n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328974
PNG
(1-((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phen...)
Show SMILES C[C@@H](OC[C@]1(CC[C@@H](CN1)N1CCCC1=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C26H28F6N2O2/c1-17(18-12-20(25(27,28)29)14-21(13-18)26(30,31)32)36-16-24(19-6-3-2-4-7-19)10-9-22(15-33-24)34-11-5-8-23(34)35/h2-4,6-7,12-14,17,22,33H,5,8-11,15-16H2,1H3/t17-,22+,24-/m1/s1
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0.260n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328982
PNG
((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)...)
Show SMILES CNC(=O)[C@H]1CC[C@](CO[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(NC1)c1ccccc1
Show InChI InChI=1S/C24H26F6N2O2/c1-15(17-10-19(23(25,26)27)12-20(11-17)24(28,29)30)34-14-22(18-6-4-3-5-7-18)9-8-16(13-32-22)21(33)31-2/h3-7,10-12,15-16,32H,8-9,13-14H2,1-2H3,(H,31,33)/t15-,16+,22-/m1/s1
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0.260n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328979
PNG
(CHEMBL1270465 | N-((3S,6S)-6-(((R)-1-(3,5-bis(trif...)
Show SMILES C[C@@H](OC[C@]1(CC[C@@H](CN1)N=C1NCCO1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C25H27F6N3O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)36-15-23(18-5-3-2-4-6-18)8-7-21(14-33-23)34-22-32-9-10-35-22/h2-6,11-13,16,21,33H,7-10,14-15H2,1H3,(H,32,34)/t16-,21+,23-/m1/s1
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0.280n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328972
PNG
(CHEMBL1270174 | N-((3S,6S)-6-(((R)-1-(3,5-bis(trif...)
Show SMILES CCC(=O)N[C@H]1CC[C@](CO[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(NC1)c1ccccc1
Show InChI InChI=1S/C25H28F6N2O2/c1-3-22(34)33-21-9-10-23(32-14-21,18-7-5-4-6-8-18)15-35-16(2)17-11-19(24(26,27)28)13-20(12-17)25(29,30)31/h4-8,11-13,16,21,32H,3,9-10,14-15H2,1-2H3,(H,33,34)/t16-,21+,23-/m1/s1
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0.290n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328988
PNG
((S)-2-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)etho...)
Show SMILES C[C@@H](OC[C@]1(CCCCN1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H23F6NO/c1-15(16-11-18(21(23,24)25)13-19(12-16)22(26,27)28)30-14-20(9-5-6-10-29-20)17-7-3-2-4-8-17/h2-4,7-8,11-13,15,29H,5-6,9-10,14H2,1H3/t15-,20-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(GUINEA PIG)
BDBM50116091
PNG
(3,5-Dichloro-N-[3-(3,4-dichloro-phenyl)-5-(3-dimet...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CCN1CCC(CC1)N1CCCC(CC(=O)N(C)C)C1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C34H43Cl4N5O4/c1-40(2)32(44)19-23-6-5-12-43(34(23)46)27-9-13-42(14-10-27)15-11-28(22-7-8-29(37)30(38)18-22)31(39-47-4)21-41(3)33(45)24-16-25(35)20-26(36)17-24/h7-8,16-18,20,23,27-28H,5-6,9-15,19,21H2,1-4H3/b39-31+/t23?,28-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro binding to Tachykinin receptor 2


Bioorg Med Chem Lett 12: 2125-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00340-2
BindingDB Entry DOI: 10.7270/Q2JQ11JS
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(GUINEA PIG)
BDBM50116076
PNG
(CHEMBL441252 | N-[5-(3-Carbamoylmethyl-2-oxo-[1,4'...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(CC1)N1CCCC(CC(N)=O)C1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C32H39Cl4N5O4/c1-39(31(43)22-14-23(33)18-24(34)15-22)19-29(38-45-2)26(20-5-6-27(35)28(36)16-20)9-13-40-11-7-25(8-12-40)41-10-3-4-21(32(41)44)17-30(37)42/h5-6,14-16,18,21,25-26H,3-4,7-13,17,19H2,1-2H3,(H2,37,42)/b38-29+/t21?,26-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro binding to Tachykinin receptor 2


Bioorg Med Chem Lett 12: 2125-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00340-2
BindingDB Entry DOI: 10.7270/Q2JQ11JS
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(GUINEA PIG)
BDBM50116082
PNG
(3,5-Dichloro-N-(3-(3,4-dichloro-phenyl)-5-{3-[2-(2...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(CC1)N1CCCC(CC(=O)N2CC(O)C2)C1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C35H43Cl4N5O5/c1-41(34(47)24-14-25(36)18-26(37)15-24)21-32(40-49-2)29(22-5-6-30(38)31(39)16-22)9-13-42-11-7-27(8-12-42)44-10-3-4-23(35(44)48)17-33(46)43-19-28(45)20-43/h5-6,14-16,18,23,27-29,45H,3-4,7-13,17,19-21H2,1-2H3/b40-32+/t23?,29-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro binding to Tachykinin receptor 2


Bioorg Med Chem Lett 12: 2125-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00340-2
BindingDB Entry DOI: 10.7270/Q2JQ11JS
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50243375
PNG
(CHEMBL451765 | N-((3S,5S)-5-(((R)-1-(3,5-bis(trifl...)
Show SMILES CCC(=O)N[C@H]1C[C@](CO[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(NC1=O)c1ccccc1
Show InChI InChI=1S/C24H24F6N2O3/c1-3-20(33)31-19-12-22(32-21(19)34,16-7-5-4-6-8-16)13-35-14(2)15-9-17(23(25,26)27)11-18(10-15)24(28,29)30/h4-11,14,19H,3,12-13H2,1-2H3,(H,31,33)(H,32,34)/t14-,19+,22-/m1/s1
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0.300n/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 18: 4168-71 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50243376
PNG
(CHEMBL452532 | N-((3R,5S)-5-(((R)-1-(3,5-bis(trifl...)
Show SMILES CCC(=O)N[C@@H]1C[C@](CO[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(NC1=O)c1ccccc1
Show InChI InChI=1S/C24H24F6N2O3/c1-3-20(33)31-19-12-22(32-21(19)34,16-7-5-4-6-8-16)13-35-14(2)15-9-17(23(25,26)27)11-18(10-15)24(28,29)30/h4-11,14,19H,3,12-13H2,1-2H3,(H,31,33)(H,32,34)/t14-,19-,22-/m1/s1
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0.300n/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 18: 4168-71 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50243337
PNG
(CHEMBL452270 | N-((3S,5S)-5-(((R)-1-(3,5-bis(trifl...)
Show SMILES C[C@@H](OC[C@]1(C[C@H](NC(C)=O)C(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H22F6N2O3/c1-13(15-8-17(22(24,25)26)10-18(9-15)23(27,28)29)34-12-21(16-6-4-3-5-7-16)11-19(20(33)31-21)30-14(2)32/h3-10,13,19H,11-12H2,1-2H3,(H,30,32)(H,31,33)/t13-,19+,21-/m1/s1
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0.300n/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 18: 4168-71 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(GUINEA PIG)
BDBM50116074
PNG
(CHEMBL66635 | N-[5-(3-Carbamoylmethyl-2-oxo-[1,4']...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CCN1CCC(CC1)N1CCCC(CC(N)=O)C1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C32H39Cl4N5O4/c1-39(31(43)22-14-23(33)18-24(34)15-22)19-29(38-45-2)26(20-5-6-27(35)28(36)16-20)9-13-40-11-7-25(8-12-40)41-10-3-4-21(32(41)44)17-30(37)42/h5-6,14-16,18,21,25-26H,3-4,7-13,17,19H2,1-2H3,(H2,37,42)/b38-29+/t21?,26-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro binding to Tachykinin receptor 1


Bioorg Med Chem Lett 12: 2125-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00340-2
BindingDB Entry DOI: 10.7270/Q2JQ11JS
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328978
PNG
(CHEMBL1270464 | N-((3S,6S)-6-(((R)-1-(3,5-bis(trif...)
Show SMILES C[C@@H](OC[C@]1(CC[C@@H](CN1)Nc1ncccn1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C26H26F6N4O/c1-17(18-12-20(25(27,28)29)14-21(13-18)26(30,31)32)37-16-24(19-6-3-2-4-7-19)9-8-22(15-35-24)36-23-33-10-5-11-34-23/h2-7,10-14,17,22,35H,8-9,15-16H2,1H3,(H,33,34,36)/t17-,22+,24-/m1/s1
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0.330n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328986
PNG
((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)...)
Show SMILES C[C@@H](OC[C@]1(CC[C@@H](CN1)C(=O)NC1CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C26H28F6N2O2/c1-16(18-11-20(25(27,28)29)13-21(12-18)26(30,31)32)36-15-24(19-5-3-2-4-6-19)10-9-17(14-33-24)23(35)34-22-7-8-22/h2-6,11-13,16-17,22,33H,7-10,14-15H2,1H3,(H,34,35)/t16-,17+,24-/m1/s1
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0.340n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328971
PNG
(CHEMBL1270067 | N-((3R,6S)-6-(((R)-1-(3,5-bis(trif...)
Show SMILES C[C@@H](OC[C@]1(CC[C@H](CN1)NC(C)=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C24H26F6N2O2/c1-15(17-10-19(23(25,26)27)12-20(11-17)24(28,29)30)34-14-22(18-6-4-3-5-7-18)9-8-21(13-31-22)32-16(2)33/h3-7,10-12,15,21,31H,8-9,13-14H2,1-2H3,(H,32,33)/t15-,21-,22-/m1/s1
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0.350n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328984
PNG
((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)...)
Show SMILES CCNC(=O)[C@H]1CC[C@](CO[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(NC1)c1ccccc1
Show InChI InChI=1S/C25H28F6N2O2/c1-3-32-22(34)17-9-10-23(33-14-17,19-7-5-4-6-8-19)15-35-16(2)18-11-20(24(26,27)28)13-21(12-18)25(29,30)31/h4-8,11-13,16-17,33H,3,9-10,14-15H2,1-2H3,(H,32,34)/t16-,17+,23-/m1/s1
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0.370n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50243474
PNG
((3S,5S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)...)
Show SMILES C[C@@H](OC[C@]1(C[C@H](N2CCCC2)C(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-7-3-2-4-8-18)14-21(22(34)32-23)33-9-5-6-10-33/h2-4,7-8,11-13,16,21H,5-6,9-10,14-15H2,1H3,(H,32,34)/t16-,21+,23-/m1/s1
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0.400n/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 18: 4168-71 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50177376
PNG
(4-((3,5-bis(trifluoromethyl)benzyloxy)methyl)-4-(4...)
Show SMILES CN1CCC(CC1)N1CC(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)(NC1=O)c1ccc(F)cc1
Show InChI InChI=1S/C25H26F7N3O2/c1-34-8-6-21(7-9-34)35-14-23(33-22(35)36,17-2-4-20(26)5-3-17)15-37-13-16-10-18(24(27,28)29)12-19(11-16)25(30,31)32/h2-5,10-12,21H,6-9,13-15H2,1H3,(H,33,36)
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0.400n/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 recombinant human NK1 receptor in CHO cells


Bioorg Med Chem Lett 16: 1065-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.072
BindingDB Entry DOI: 10.7270/Q2K073TJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50177371
PNG
(2-((R)-4-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)e...)
Show SMILES C[C@@H](OC[C@]1(CN(CC(N)=O)C(=O)N1)c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H20F7N3O3/c1-12(13-6-15(21(24,25)26)8-16(7-13)22(27,28)29)35-11-20(14-2-4-17(23)5-3-14)10-32(9-18(30)33)19(34)31-20/h2-8,12H,9-11H2,1H3,(H2,30,33)(H,31,34)/t12-,20-/m1/s1
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0.400n/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 recombinant human NK1 receptor in CHO cells


Bioorg Med Chem Lett 16: 1065-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.072
BindingDB Entry DOI: 10.7270/Q2K073TJ
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(GUINEA PIG)
BDBM50116080
PNG
(3,5-Dichloro-N-{3-(3,4-dichloro-phenyl)-2-methoxyi...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(CC1)N1CCCC(CC(=O)N2CCOCC2)C1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C36H45Cl4N5O5/c1-42(35(47)26-18-27(37)22-28(38)19-26)23-33(41-49-2)30(24-5-6-31(39)32(40)20-24)9-13-43-11-7-29(8-12-43)45-10-3-4-25(36(45)48)21-34(46)44-14-16-50-17-15-44/h5-6,18-20,22,25,29-30H,3-4,7-17,21,23H2,1-2H3/b41-33+/t25?,30-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro binding to Tachykinin receptor 2


Bioorg Med Chem Lett 12: 2125-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00340-2
BindingDB Entry DOI: 10.7270/Q2JQ11JS
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(GUINEA PIG)
BDBM50116078
PNG
(3,5-Dichloro-N-[3-(3,4-dichloro-phenyl)-2-methoxyi...)
Show SMILES CNC(=O)CC1CCCN(C2CCN(CC[C@@H](\C(CN(C)C(=O)c3cc(Cl)cc(Cl)c3)=N\OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O
Show InChI InChI=1S/C33H41Cl4N5O4/c1-38-31(43)18-22-5-4-11-42(33(22)45)26-8-12-41(13-9-26)14-10-27(21-6-7-28(36)29(37)17-21)30(39-46-3)20-40(2)32(44)23-15-24(34)19-25(35)16-23/h6-7,15-17,19,22,26-27H,4-5,8-14,18,20H2,1-3H3,(H,38,43)/b39-30+/t22?,27-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro binding to Tachykinin receptor 2


Bioorg Med Chem Lett 12: 2125-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00340-2
BindingDB Entry DOI: 10.7270/Q2JQ11JS
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50116074
PNG
(CHEMBL66635 | N-[5-(3-Carbamoylmethyl-2-oxo-[1,4']...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CCN1CCC(CC1)N1CCCC(CC(N)=O)C1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C32H39Cl4N5O4/c1-39(31(43)22-14-23(33)18-24(34)15-22)19-29(38-45-2)26(20-5-6-27(35)28(36)16-20)9-13-40-11-7-25(8-12-40)41-10-3-4-21(32(41)44)17-30(37)42/h5-6,14-16,18,21,25-26H,3-4,7-13,17,19H2,1-2H3,(H2,37,42)/b38-29+/t21?,26-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro binding to Tachykinin receptor 1


Bioorg Med Chem Lett 12: 2125-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00340-2
BindingDB Entry DOI: 10.7270/Q2JQ11JS
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328987
PNG
((3R,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)...)
Show SMILES C[C@@H](OC[C@]1(CC[C@H](CN1)C(=O)NC1CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C26H28F6N2O2/c1-16(18-11-20(25(27,28)29)13-21(12-18)26(30,31)32)36-15-24(19-5-3-2-4-6-19)10-9-17(14-33-24)23(35)34-22-7-8-22/h2-6,11-13,16-17,22,33H,7-10,14-15H2,1H3,(H,34,35)/t16-,17-,24-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50243476
PNG
((5S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)eth...)
Show SMILES C[C@@H](OC[C@]1(CC(N)C(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H20F6N2O2/c1-12(13-7-15(20(22,23)24)9-16(8-13)21(25,26)27)31-11-19(10-17(28)18(30)29-19)14-5-3-2-4-6-14/h2-9,12,17H,10-11,28H2,1H3,(H,29,30)/t12-,17?,19-/m1/s1
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0.400n/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 18: 4168-71 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50243475
PNG
((5S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)eth...)
Show SMILES C[C@@H](OC[C@]1(CC(O)C(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H19F6NO3/c1-12(13-7-15(20(22,23)24)9-16(8-13)21(25,26)27)31-11-19(10-17(29)18(30)28-19)14-5-3-2-4-6-14/h2-9,12,17,29H,10-11H2,1H3,(H,28,30)/t12-,17?,19-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


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


Bioorg Med Chem Lett 18: 4168-71 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50177385
PNG
((R)-4-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)etho...)
Show SMILES C[C@@H](OC[C@]1(CN(C)C(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H20F6N2O2/c1-13(14-8-16(20(22,23)24)10-17(9-14)21(25,26)27)31-12-19(11-29(2)18(30)28-19)15-6-4-3-5-7-15/h3-10,13H,11-12H2,1-2H3,(H,28,30)/t13-,19-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


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


Bioorg Med Chem Lett 16: 1065-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.072
BindingDB Entry DOI: 10.7270/Q2K073TJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50243426
PNG
(1-((3R,5S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phen...)
Show SMILES C[C@@H](OC[C@]1(C[C@@H](N2CCCC2=O)C(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C25H24F6N2O3/c1-15(16-10-18(24(26,27)28)12-19(11-16)25(29,30)31)36-14-23(17-6-3-2-4-7-17)13-20(22(35)32-23)33-9-5-8-21(33)34/h2-4,6-7,10-12,15,20H,5,8-9,13-14H2,1H3,(H,32,35)/t15-,20-,23-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


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


Bioorg Med Chem Lett 18: 4168-71 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328983
PNG
((3R,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)...)
Show SMILES CNC(=O)[C@@H]1CC[C@](CO[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(NC1)c1ccccc1
Show InChI InChI=1S/C24H26F6N2O2/c1-15(17-10-19(23(25,26)27)12-20(11-17)24(28,29)30)34-14-22(18-6-4-3-5-7-18)9-8-16(13-32-22)21(33)31-2/h3-7,10-12,15-16,32H,8-9,13-14H2,1-2H3,(H,31,33)/t15-,16-,22-/m1/s1
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0.560n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328976
PNG
(1-((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phen...)
Show SMILES C[C@@H](OC[C@]1(CC[C@@H](CN1)N1CCNC1=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C25H27F6N3O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)36-15-23(18-5-3-2-4-6-18)8-7-21(14-33-23)34-10-9-32-22(34)35/h2-6,11-13,16,21,33H,7-10,14-15H2,1H3,(H,32,35)/t16-,21+,23-/m1/s1
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0.590n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50177387
PNG
((R)-4-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)etho...)
Show SMILES C[C@@H](OC[C@]1(CNC(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C20H18F6N2O2/c1-12(13-7-15(19(21,22)23)9-16(8-13)20(24,25)26)30-11-18(10-27-17(29)28-18)14-5-3-2-4-6-14/h2-9,12H,10-11H2,1H3,(H2,27,28,29)/t12-,18-/m1/s1
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0.600n/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 18: 4168-71 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50243373
PNG
(CHEMBL451763 | N-((3S,5S)-5-(((R)-1-(3,5-bis(trifl...)
Show SMILES C[C@@H](OC[C@]1(C[C@H](NS(C)(=O)=O)C(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H22F6N2O4S/c1-13(14-8-16(21(23,24)25)10-17(9-14)22(26,27)28)34-12-20(15-6-4-3-5-7-15)11-18(19(31)29-20)30-35(2,32)33/h3-10,13,18,30H,11-12H2,1-2H3,(H,29,31)/t13-,18+,20-/m1/s1
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0.600n/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 18: 4168-71 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50177387
PNG
((R)-4-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)etho...)
Show SMILES C[C@@H](OC[C@]1(CNC(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C20H18F6N2O2/c1-12(13-7-15(19(21,22)23)9-16(8-13)20(24,25)26)30-11-18(10-27-17(29)28-18)14-5-3-2-4-6-14/h2-9,12H,10-11H2,1H3,(H2,27,28,29)/t12-,18-/m1/s1
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0.600n/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 recombinant human NK1 receptor in CHO cells


Bioorg Med Chem Lett 16: 1065-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.072
BindingDB Entry DOI: 10.7270/Q2K073TJ
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50243264
PNG
((S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)etho...)
Show SMILES C[C@@H](OC[C@]1(CCC(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H19F6NO2/c1-13(14-9-16(20(22,23)24)11-17(10-14)21(25,26)27)30-12-19(8-7-18(29)28-19)15-5-3-2-4-6-15/h2-6,9-11,13H,7-8,12H2,1H3,(H,28,29)/t13-,19-/m1/s1
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0.600n/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 18: 4168-71 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50116082
PNG
(3,5-Dichloro-N-(3-(3,4-dichloro-phenyl)-5-{3-[2-(2...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(CC1)N1CCCC(CC(=O)N2CC(O)C2)C1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C35H43Cl4N5O5/c1-41(34(47)24-14-25(36)18-26(37)15-24)21-32(40-49-2)29(22-5-6-30(38)31(39)16-22)9-13-42-11-7-27(8-12-42)44-10-3-4-23(35(44)48)17-33(46)43-19-28(45)20-43/h5-6,14-16,18,23,27-29,45H,3-4,7-13,17,19-21H2,1-2H3/b40-32+/t23?,29-/m1/s1
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0.600n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro binding to Tachykinin receptor 1


Bioorg Med Chem Lett 12: 2125-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00340-2
BindingDB Entry DOI: 10.7270/Q2JQ11JS
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50116090
PNG
(1-(2-{1'-[5-[(3,5-Dichloro-benzoyl)-ethyl-amino]-3...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(CC1)N1CCCC(CC(=O)C2CCN(C)CC2)C1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C38H49Cl4N5O4/c1-44-14-8-25(9-15-44)36(48)22-27-5-4-13-47(38(27)50)31-10-16-46(17-11-31)18-12-32(26-6-7-33(41)34(42)21-26)35(43-51-3)24-45(2)37(49)28-19-29(39)23-30(40)20-28/h6-7,19-21,23,25,27,31-32H,4-5,8-18,22,24H2,1-3H3/b43-35+
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0.600n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro binding to Tachykinin receptor 1


Bioorg Med Chem Lett 12: 2125-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00340-2
BindingDB Entry DOI: 10.7270/Q2JQ11JS
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(GUINEA PIG)
BDBM50116088
PNG
(3,5-Dichloro-N-(3-(3,4-dichloro-phenyl)-5-{3-[2-(2...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CCN1CCC(CC1)N1CCCC(CC(=O)N2CC(O)C2)C1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C35H43Cl4N5O5/c1-41(34(47)24-14-25(36)18-26(37)15-24)21-32(40-49-2)29(22-5-6-30(38)31(39)16-22)9-13-42-11-7-27(8-12-42)44-10-3-4-23(35(44)48)17-33(46)43-19-28(45)20-43/h5-6,14-16,18,23,27-29,45H,3-4,7-13,17,19-21H2,1-2H3/b40-32+/t23?,29-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro binding to Tachykinin receptor 2


Bioorg Med Chem Lett 12: 2125-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00340-2
BindingDB Entry DOI: 10.7270/Q2JQ11JS
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328975
PNG
(1-((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phen...)
Show SMILES C[C@@H](OC[C@]1(CC[C@@H](CN1)NC(N)=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H25F6N3O2/c1-14(15-9-17(22(24,25)26)11-18(10-15)23(27,28)29)34-13-21(16-5-3-2-4-6-16)8-7-19(12-31-21)32-20(30)33/h2-6,9-11,14,19,31H,7-8,12-13H2,1H3,(H3,30,32,33)/t14-,19+,21-/m1/s1
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0.690n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50116080
PNG
(3,5-Dichloro-N-{3-(3,4-dichloro-phenyl)-2-methoxyi...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(CC1)N1CCCC(CC(=O)N2CCOCC2)C1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C36H45Cl4N5O5/c1-42(35(47)26-18-27(37)22-28(38)19-26)23-33(41-49-2)30(24-5-6-31(39)32(40)20-24)9-13-43-11-7-29(8-12-43)45-10-3-4-25(36(45)48)21-34(46)44-14-16-50-17-15-44/h5-6,18-20,22,25,29-30H,3-4,7-17,21,23H2,1-2H3/b41-33+/t25?,30-/m1/s1
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0.700n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro binding to Tachykinin receptor 1


Bioorg Med Chem Lett 12: 2125-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00340-2
BindingDB Entry DOI: 10.7270/Q2JQ11JS
More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(GUINEA PIG)
BDBM50116090
PNG
(1-(2-{1'-[5-[(3,5-Dichloro-benzoyl)-ethyl-amino]-3...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(CC1)N1CCCC(CC(=O)C2CCN(C)CC2)C1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C38H49Cl4N5O4/c1-44-14-8-25(9-15-44)36(48)22-27-5-4-13-47(38(27)50)31-10-16-46(17-11-31)18-12-32(26-6-7-33(41)34(42)21-26)35(43-51-3)24-45(2)37(49)28-19-29(39)23-30(40)20-28/h6-7,19-21,23,25,27,31-32H,4-5,8-18,22,24H2,1-3H3/b43-35+
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0.700n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro binding to Tachykinin receptor 2


Bioorg Med Chem Lett 12: 2125-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00340-2
BindingDB Entry DOI: 10.7270/Q2JQ11JS
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50243335
PNG
((3S,5S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)...)
Show SMILES C[C@@H](OC[C@]1(C[C@H](C)C(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H21F6NO2/c1-13-11-20(29-19(13)30,16-6-4-3-5-7-16)12-31-14(2)15-8-17(21(23,24)25)10-18(9-15)22(26,27)28/h3-10,13-14H,11-12H2,1-2H3,(H,29,30)/t13-,14+,20+/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


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


Bioorg Med Chem Lett 18: 4168-71 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50116087
PNG
(3,5-Dichloro-N-{3-(3,4-dichloro-phenyl)-2-methoxyi...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CCN1CCC(CC1)N1CCCC(CC(=O)N2CCOCC2)C1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C36H45Cl4N5O5/c1-42(35(47)26-18-27(37)22-28(38)19-26)23-33(41-49-2)30(24-5-6-31(39)32(40)20-24)9-13-43-11-7-29(8-12-43)45-10-3-4-25(36(45)48)21-34(46)44-14-16-50-17-15-44/h5-6,18-20,22,25,29-30H,3-4,7-17,21,23H2,1-2H3/b41-33+/t25?,30-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro binding to Tachykinin receptor 1


Bioorg Med Chem Lett 12: 2125-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00340-2
BindingDB Entry DOI: 10.7270/Q2JQ11JS
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50177379
PNG
((R)-4-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)etho...)
Show SMILES CCN1C[C@](CO[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(NC1=O)c1ccc(F)cc1
Show InChI InChI=1S/C22H21F7N2O2/c1-3-31-11-20(30-19(31)32,15-4-6-18(23)7-5-15)12-33-13(2)14-8-16(21(24,25)26)10-17(9-14)22(27,28)29/h4-10,13H,3,11-12H2,1-2H3,(H,30,32)/t13-,20-/m1/s1
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0.800n/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 recombinant human NK1 receptor in CHO cells


Bioorg Med Chem Lett 16: 1065-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.072
BindingDB Entry DOI: 10.7270/Q2K073TJ
More data for this
Ligand-Target Pair
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