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Compile Data Set for Download or QSAR

Found 44 hits with Last Name = 'moseley' and Initial = 'jd'   
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))
BDBM50069650
PNG
(5-({[(S)-2-(3-tert-Butyl-5-methyl-benzyloxy)-1-phe...)
Show SMILES CN(Cc1n[nH]c(=O)[nH]1)[C@H](COCc1cc(C)cc(c1)C(C)(C)C)c1ccccc1
Show InChI InChI=1S/C24H32N4O2/c1-17-11-18(13-20(12-17)24(2,3)4)15-30-16-21(19-9-7-6-8-10-19)28(5)14-22-25-23(29)27-26-22/h6-13,21H,14-16H2,1-5H3,(H2,25,26,27,29)/t21-/m1/s1
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n/an/a 0.420n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Affinity towards hNK1 receptor by displacement of [125I]- Substance P from hNK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 8: 51-6 (1999)


BindingDB Entry DOI: 10.7270/Q2Q23ZCG
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50069642
PNG
(5-({[(S)-2-(3,5-Bis-trifluoromethyl-benzyloxy)-1-p...)
Show SMILES CN(Cc1n[nH]c(=O)[nH]1)[C@H](COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C21H20F6N4O2/c1-31(10-18-28-19(32)30-29-18)17(14-5-3-2-4-6-14)12-33-11-13-7-15(20(22,23)24)9-16(8-13)21(25,26)27/h2-9,17H,10-12H2,1H3,(H2,28,29,30,32)/t17-/m1/s1
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n/an/a 0.430n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Affinity towards hNK1 receptor by displacement of [125I]- Substance P from hNK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 8: 51-6 (1999)


BindingDB Entry DOI: 10.7270/Q2Q23ZCG
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50069659
PNG
(5-({[(S)-2-(3,5-Bis-trifluoromethyl-benzyloxy)-1-p...)
Show SMILES CCN(Cc1n[nH]c(=O)[nH]1)[C@H](COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C22H22F6N4O2/c1-2-32(11-19-29-20(33)31-30-19)18(15-6-4-3-5-7-15)13-34-12-14-8-16(21(23,24)25)10-17(9-14)22(26,27)28/h3-10,18H,2,11-13H2,1H3,(H2,29,30,31,33)/t18-/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Affinity towards hNK1 receptor by displacement of [125I]- Substance P from hNK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 8: 51-6 (1999)


BindingDB Entry DOI: 10.7270/Q2Q23ZCG
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50069647
PNG
(CHEMBL152742 | [(S)-2-(3,5-Bis-trifluoromethyl-ben...)
Show SMILES CN(Cc1nnc[nH]1)[C@H](COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C21H20F6N4O/c1-31(10-19-28-13-29-30-19)18(15-5-3-2-4-6-15)12-32-11-14-7-16(20(22,23)24)9-17(8-14)21(25,26)27/h2-9,13,18H,10-12H2,1H3,(H,28,29,30)/t18-/m1/s1
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n/an/a 1.40n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Affinity towards hNK1 receptor by displacement of [125I]- Substance P from hNK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 8: 51-6 (1999)


BindingDB Entry DOI: 10.7270/Q2Q23ZCG
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50069656
PNG
(5-({[(S)-2-(3,5-Dichloro-benzyloxy)-1-phenyl-ethyl...)
Show SMILES CN(Cc1n[nH]c(=O)[nH]1)[C@H](COCc1cc(Cl)cc(Cl)c1)c1ccccc1
Show InChI InChI=1S/C19H20Cl2N4O2/c1-25(10-18-22-19(26)24-23-18)17(14-5-3-2-4-6-14)12-27-11-13-7-15(20)9-16(21)8-13/h2-9,17H,10-12H2,1H3,(H2,22,23,24,26)/t17-/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Affinity towards hNK1 receptor by displacement of [125I]- Substance P from hNK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 8: 51-6 (1999)


BindingDB Entry DOI: 10.7270/Q2Q23ZCG
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50069646
PNG
(5-({[(S)-2-(3,5-Bis-trifluoromethyl-benzyloxy)-1-p...)
Show SMILES CCCN(Cc1n[nH]c(=O)[nH]1)[C@H](COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C23H24F6N4O2/c1-2-8-33(12-20-30-21(34)32-31-20)19(16-6-4-3-5-7-16)14-35-13-15-9-17(22(24,25)26)11-18(10-15)23(27,28)29/h3-7,9-11,19H,2,8,12-14H2,1H3,(H2,30,31,32,34)/t19-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Affinity towards hNK1 receptor by displacement of [125I]- Substance P from hNK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 8: 51-6 (1999)


BindingDB Entry DOI: 10.7270/Q2Q23ZCG
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50069658
PNG
(5-({[(S)-2-(3-Chloro-5-methyl-benzyloxy)-1-phenyl-...)
Show SMILES CN(Cc1n[nH]c(=O)[nH]1)[C@H](COCc1cc(C)cc(Cl)c1)c1ccccc1
Show InChI InChI=1S/C20H23ClN4O2/c1-14-8-15(10-17(21)9-14)12-27-13-18(16-6-4-3-5-7-16)25(2)11-19-22-20(26)24-23-19/h3-10,18H,11-13H2,1-2H3,(H2,22,23,24,26)/t18-/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Affinity towards hNK1 receptor by displacement of [125I]- Substance P from hNK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 8: 51-6 (1999)


BindingDB Entry DOI: 10.7270/Q2Q23ZCG
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50069643
PNG
(5-{[(S)-2-(3,5-Bis-trifluoromethyl-benzyloxy)-1-ph...)
Show SMILES FC(F)(F)c1cc(COC[C@@H](NCc2n[nH]c(=O)[nH]2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C20H18F6N4O2/c21-19(22,23)14-6-12(7-15(8-14)20(24,25)26)10-32-11-16(13-4-2-1-3-5-13)27-9-17-28-18(31)30-29-17/h1-8,16,27H,9-11H2,(H2,28,29,30,31)/t16-/m1/s1
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n/an/a 2.40n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Affinity towards hNK1 receptor by displacement of [125I]- Substance P from hNK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 8: 51-6 (1999)


BindingDB Entry DOI: 10.7270/Q2Q23ZCG
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50069649
PNG
(CHEMBL358409 | [(S)-2-(3,5-Bis-trifluoromethyl-ben...)
Show SMILES FC(F)(F)c1cc(COC[C@@H](NCc2nnc[nH]2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C20H18F6N4O/c21-19(22,23)15-6-13(7-16(8-15)20(24,25)26)10-31-11-17(14-4-2-1-3-5-14)27-9-18-28-12-29-30-18/h1-8,12,17,27H,9-11H2,(H,28,29,30)/t17-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Affinity towards hNK1 receptor by displacement of [125I]- Substance P from hNK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 8: 51-6 (1999)


BindingDB Entry DOI: 10.7270/Q2Q23ZCG
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50069657
PNG
(2-{[(S)-2-(3,5-Bis-trifluoromethyl-benzyloxy)-1-ph...)
Show SMILES CN(CC(N)=O)[C@H](COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C20H20F6N2O2/c1-28(10-18(27)29)17(14-5-3-2-4-6-14)12-30-11-13-7-15(19(21,22)23)9-16(8-13)20(24,25)26/h2-9,17H,10-12H2,1H3,(H2,27,29)/t17-/m1/s1
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n/an/a 5.80n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Affinity towards hNK1 receptor by displacement of [125I]- Substance P from hNK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 8: 51-6 (1999)


BindingDB Entry DOI: 10.7270/Q2Q23ZCG
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50069644
PNG
(2-[(S)-2-(3,5-Bis-trifluoromethyl-benzyloxy)-1-phe...)
Show SMILES NC(=O)CN[C@H](COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C19H18F6N2O2/c20-18(21,22)14-6-12(7-15(8-14)19(23,24)25)10-29-11-16(27-9-17(26)28)13-4-2-1-3-5-13/h1-8,16,27H,9-11H2,(H2,26,28)/t16-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Affinity towards hNK1 receptor by displacement of [125I]- Substance P from hNK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 8: 51-6 (1999)


BindingDB Entry DOI: 10.7270/Q2Q23ZCG
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50287337
PNG
(CHEMBL291025 | N-[2-(3,5-Bis-trifluoromethyl-pheny...)
Show SMILES CN(CCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)CC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C26H23F6NO/c1-33(13-12-18-14-21(25(27,28)29)16-22(15-18)26(30,31)32)24(34)17-23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,14-16,23H,12-13,17H2,1H3
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Article
n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells


Bioorg Med Chem Lett 6: 1585-1588 (1996)


Article DOI: 10.1016/S0960-894X(96)00280-6
BindingDB Entry DOI: 10.7270/Q24X57RT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50069655
PNG
(CHEMBL152339 | [(S)-2-(3,5-Bis-trifluoromethyl-ben...)
Show SMILES Cn1nnnc1CN[C@H](COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C20H19F6N5O/c1-31-18(28-29-30-31)10-27-17(14-5-3-2-4-6-14)12-32-11-13-7-15(19(21,22)23)9-16(8-13)20(24,25)26/h2-9,17,27H,10-12H2,1H3/t17-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Affinity towards hNK1 receptor by displacement of [125I]- Substance P from hNK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 8: 51-6 (1999)


BindingDB Entry DOI: 10.7270/Q2Q23ZCG
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50069648
PNG
((S)-2-(3,5-Bis-trifluoromethyl-benzyloxy)-1-phenyl...)
Show SMILES N[C@H](COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C17H15F6NO/c18-16(19,20)13-6-11(7-14(8-13)17(21,22)23)9-25-10-15(24)12-4-2-1-3-5-12/h1-8,15H,9-10,24H2/t15-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Affinity towards hNK1 receptor by displacement of [125I]- Substance P from hNK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 8: 51-6 (1999)


BindingDB Entry DOI: 10.7270/Q2Q23ZCG
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50069654
PNG
(CHEMBL345315 | [(S)-2-(3,5-Bis-trifluoromethyl-ben...)
Show SMILES CN(Cc1nnnn1C)[C@H](COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C21H21F6N5O/c1-31(11-19-28-29-30-32(19)2)18(15-6-4-3-5-7-15)13-33-12-14-8-16(20(22,23)24)10-17(9-14)21(25,26)27/h3-10,18H,11-13H2,1-2H3/t18-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Affinity towards hNK1 receptor by displacement of [125I]- Substance P from hNK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 8: 51-6 (1999)


BindingDB Entry DOI: 10.7270/Q2Q23ZCG
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50287354
PNG
(CHEMBL291074 | N-[2-(3,5-Bis-trifluoromethyl-pheny...)
Show SMILES CN(CCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H21F6NO/c1-32(13-12-17-14-20(24(26,27)28)16-21(15-17)25(29,30)31)23(33)22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,14-16,22H,12-13H2,1H3
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n/an/a 14n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells


Bioorg Med Chem Lett 6: 1585-1588 (1996)


Article DOI: 10.1016/S0960-894X(96)00280-6
BindingDB Entry DOI: 10.7270/Q24X57RT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50069652
PNG
(CHEMBL152316 | [(S)-2-(3,5-Bis-trifluoromethyl-ben...)
Show SMILES Cn1nnc(CN[C@H](COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2ccccc2)n1
Show InChI InChI=1S/C20H19F6N5O/c1-31-29-18(28-30-31)10-27-17(14-5-3-2-4-6-14)12-32-11-13-7-15(19(21,22)23)9-16(8-13)20(24,25)26/h2-9,17,27H,10-12H2,1H3/t17-/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Affinity towards hNK1 receptor by displacement of [125I]- Substance P from hNK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 8: 51-6 (1999)


BindingDB Entry DOI: 10.7270/Q2Q23ZCG
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50069645
PNG
(CHEMBL358932 | [(S)-2-(3,5-Bis-trifluoromethyl-ben...)
Show SMILES CN(Cc1nnn(C)n1)[C@H](COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C21H21F6N5O/c1-31(11-19-28-30-32(2)29-19)18(15-6-4-3-5-7-15)13-33-12-14-8-16(20(22,23)24)10-17(9-14)21(25,26)27/h3-10,18H,11-13H2,1-2H3/t18-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Affinity towards hNK1 receptor by displacement of [125I]- Substance P from hNK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 8: 51-6 (1999)


BindingDB Entry DOI: 10.7270/Q2Q23ZCG
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50069651
PNG
(CHEMBL433539 | [(S)-2-(3,5-Bis-trifluoromethyl-ben...)
Show SMILES FC(F)(F)c1cc(COC[C@@H](NCc2nnn[nH]2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C19H17F6N5O/c20-18(21,22)14-6-12(7-15(8-14)19(23,24)25)10-31-11-16(13-4-2-1-3-5-13)26-9-17-27-29-30-28-17/h1-8,16,26H,9-11H2,(H,27,28,29,30)/t16-/m1/s1
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n/an/a 23n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Affinity towards hNK1 receptor by displacement of [125I]- Substance P from hNK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 8: 51-6 (1999)


BindingDB Entry DOI: 10.7270/Q2Q23ZCG
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50287355
PNG
(CHEMBL288382 | N-(3,5-Dichloro-benzyl)-N-methyl-3,...)
Show SMILES CN(Cc1cc(Cl)cc(Cl)c1)C(=O)CC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C23H21Cl2NO/c1-26(16-17-12-20(24)14-21(25)13-17)23(27)15-22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-14,22H,15-16H2,1H3
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n/an/a 45n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells


Bioorg Med Chem Lett 6: 1585-1588 (1996)


Article DOI: 10.1016/S0960-894X(96)00280-6
BindingDB Entry DOI: 10.7270/Q24X57RT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50287345
PNG
(CHEMBL43085 | N-[2-(3,5-Bis-trifluoromethyl-phenyl...)
Show SMILES FC(F)(F)c1cc(CCNC(=O)C(c2ccccc2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C24H19F6NO/c25-23(26,27)19-13-16(14-20(15-19)24(28,29)30)11-12-31-22(32)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,13-15,21H,11-12H2,(H,31,32)
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n/an/a 46n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells


Bioorg Med Chem Lett 6: 1585-1588 (1996)


Article DOI: 10.1016/S0960-894X(96)00280-6
BindingDB Entry DOI: 10.7270/Q24X57RT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50287349
PNG
(CHEMBL39089 | N-(3,5-Bis-trifluoromethyl-benzyl)-N...)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H19F6NO/c1-31(15-16-12-19(23(25,26)27)14-20(13-16)24(28,29)30)22(32)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-14,21H,15H2,1H3
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n/an/a 47n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells


Bioorg Med Chem Lett 6: 1585-1588 (1996)


Article DOI: 10.1016/S0960-894X(96)00280-6
BindingDB Entry DOI: 10.7270/Q24X57RT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50287340
PNG
(CHEMBL40817 | N-(3,5-Bis-trifluoromethyl-benzyl)-N...)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)CC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H21F6NO/c1-32(16-17-12-20(24(26,27)28)14-21(13-17)25(29,30)31)23(33)15-22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-14,22H,15-16H2,1H3
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n/an/a 56n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells


Bioorg Med Chem Lett 6: 1585-1588 (1996)


Article DOI: 10.1016/S0960-894X(96)00280-6
BindingDB Entry DOI: 10.7270/Q24X57RT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50069653
PNG
(CHEMBL155218 | [(S)-2-(3,5-Bis-trifluoromethyl-ben...)
Show SMILES CN(Cc1nnn[nH]1)[C@H](COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C20H19F6N5O/c1-31(10-18-27-29-30-28-18)17(14-5-3-2-4-6-14)12-32-11-13-7-15(19(21,22)23)9-16(8-13)20(24,25)26/h2-9,17H,10-12H2,1H3,(H,27,28,29,30)/t17-/m1/s1
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n/an/a 70n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Affinity towards hNK1 receptor by displacement of [125I]- Substance P from hNK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 8: 51-6 (1999)


BindingDB Entry DOI: 10.7270/Q2Q23ZCG
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50287358
PNG
(CHEMBL288340 | N-[2-(3,5-Bis-trifluoromethyl-pheny...)
Show SMILES FC(F)(F)c1cc(CCNC(=O)CC(c2ccccc2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C25H21F6NO/c26-24(27,28)20-13-17(14-21(15-20)25(29,30)31)11-12-32-23(33)16-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,13-15,22H,11-12,16H2,(H,32,33)
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n/an/a 112n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells


Bioorg Med Chem Lett 6: 1585-1588 (1996)


Article DOI: 10.1016/S0960-894X(96)00280-6
BindingDB Entry DOI: 10.7270/Q24X57RT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50287341
PNG
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-(2,2-diphenyl...)
Show SMILES CN(CC(c1ccccc1)c1ccccc1)C(=O)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C25H21F6NO/c1-32(16-22(18-8-4-2-5-9-18)19-10-6-3-7-11-19)23(33)14-17-12-20(24(26,27)28)15-21(13-17)25(29,30)31/h2-13,15,22H,14,16H2,1H3
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n/an/a 114n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells


Bioorg Med Chem Lett 6: 1585-1588 (1996)


Article DOI: 10.1016/S0960-894X(96)00280-6
BindingDB Entry DOI: 10.7270/Q24X57RT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50287351
PNG
(CHEMBL41124 | N-(3,5-Bis-trifluoromethyl-phenyl)-N...)
Show SMILES CN(C(=O)CC(c1ccccc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C24H19F6NO/c1-31(20-13-18(23(25,26)27)12-19(14-20)24(28,29)30)22(32)15-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,21H,15H2,1H3
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n/an/a 121n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells


Bioorg Med Chem Lett 6: 1585-1588 (1996)


Article DOI: 10.1016/S0960-894X(96)00280-6
BindingDB Entry DOI: 10.7270/Q24X57RT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50287347
PNG
(CHEMBL436698 | N-(3,5-Dichloro-benzyl)-3,3-dipheny...)
Show SMILES Clc1cc(Cl)cc(CNC(=O)CC(c2ccccc2)c2ccccc2)c1
Show InChI InChI=1S/C22H19Cl2NO/c23-19-11-16(12-20(24)13-19)15-25-22(26)14-21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-13,21H,14-15H2,(H,25,26)
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n/an/a 226n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells


Bioorg Med Chem Lett 6: 1585-1588 (1996)


Article DOI: 10.1016/S0960-894X(96)00280-6
BindingDB Entry DOI: 10.7270/Q24X57RT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50287352
PNG
(CHEMBL417519 | N-(3,5-Dimethoxy-benzyl)-N-methyl-3...)
Show SMILES COc1cc(CN(C)C(=O)CC(c2ccccc2)c2ccccc2)cc(OC)c1
Show InChI InChI=1S/C25H27NO3/c1-26(18-19-14-22(28-2)16-23(15-19)29-3)25(27)17-24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-16,24H,17-18H2,1-3H3
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n/an/a 226n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells


Bioorg Med Chem Lett 6: 1585-1588 (1996)


Article DOI: 10.1016/S0960-894X(96)00280-6
BindingDB Entry DOI: 10.7270/Q24X57RT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50287348
PNG
(CHEMBL289728 | N-(3,5-Bis-trifluoromethyl-benzyl)-...)
Show SMILES FC(F)(F)c1cc(CNC(=O)CC(c2ccccc2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C24H19F6NO/c25-23(26,27)19-11-16(12-20(13-19)24(28,29)30)15-31-22(32)14-21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-13,21H,14-15H2,(H,31,32)
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n/an/a 235n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells


Bioorg Med Chem Lett 6: 1585-1588 (1996)


Article DOI: 10.1016/S0960-894X(96)00280-6
BindingDB Entry DOI: 10.7270/Q24X57RT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50287357
PNG
(CHEMBL42972 | N-(2,2-Diphenyl-ethyl)-N-methyl-3,5-...)
Show SMILES CN(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C24H19F6NO/c1-31(15-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17)22(32)18-12-19(23(25,26)27)14-20(13-18)24(28,29)30/h2-14,21H,15H2,1H3
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n/an/a 297n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells


Bioorg Med Chem Lett 6: 1585-1588 (1996)


Article DOI: 10.1016/S0960-894X(96)00280-6
BindingDB Entry DOI: 10.7270/Q24X57RT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50287356
PNG
(CHEMBL40262 | N-(3,5-Bis-trifluoromethyl-phenyl)-N...)
Show SMILES CN(C(=O)C(c1ccccc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H17F6NO/c1-30(19-13-17(22(24,25)26)12-18(14-19)23(27,28)29)21(31)20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-14,20H,1H3
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n/an/a 301n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells


Bioorg Med Chem Lett 6: 1585-1588 (1996)


Article DOI: 10.1016/S0960-894X(96)00280-6
BindingDB Entry DOI: 10.7270/Q24X57RT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50287350
PNG
(CHEMBL41705 | N-[3-(3,5-Bis-trifluoromethyl-phenyl...)
Show SMILES CN(CCCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)CC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H25F6NO/c1-34(14-8-9-19-15-22(26(28,29)30)17-23(16-19)27(31,32)33)25(35)18-24(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-7,10-13,15-17,24H,8-9,14,18H2,1H3
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n/an/a 304n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells


Bioorg Med Chem Lett 6: 1585-1588 (1996)


Article DOI: 10.1016/S0960-894X(96)00280-6
BindingDB Entry DOI: 10.7270/Q24X57RT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50287335
PNG
(CHEMBL40620 | N-[3-(3,5-Bis-trifluoromethyl-phenyl...)
Show SMILES CN(CCCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C26H23F6NO/c1-33(24(34)23(19-10-4-2-5-11-19)20-12-6-3-7-13-20)14-8-9-18-15-21(25(27,28)29)17-22(16-18)26(30,31)32/h2-7,10-13,15-17,23H,8-9,14H2,1H3
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n/an/a 323n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells


Bioorg Med Chem Lett 6: 1585-1588 (1996)


Article DOI: 10.1016/S0960-894X(96)00280-6
BindingDB Entry DOI: 10.7270/Q24X57RT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50287343
PNG
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-(2,2-diphenyl...)
Show SMILES FC(F)(F)c1cc(CC(=O)NCC(c2ccccc2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C24H19F6NO/c25-23(26,27)19-11-16(12-20(14-19)24(28,29)30)13-22(32)31-15-21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-12,14,21H,13,15H2,(H,31,32)
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n/an/a 378n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells


Bioorg Med Chem Lett 6: 1585-1588 (1996)


Article DOI: 10.1016/S0960-894X(96)00280-6
BindingDB Entry DOI: 10.7270/Q24X57RT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50287336
PNG
(CHEMBL43027 | N-(3,5-Bis-trifluoromethyl-benzyl)-2...)
Show SMILES FC(F)(F)c1cc(CNC(=O)C(c2ccccc2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C23H17F6NO/c24-22(25,26)18-11-15(12-19(13-18)23(27,28)29)14-30-21(31)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,20H,14H2,(H,30,31)
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n/an/a 526n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells


Bioorg Med Chem Lett 6: 1585-1588 (1996)


Article DOI: 10.1016/S0960-894X(96)00280-6
BindingDB Entry DOI: 10.7270/Q24X57RT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50287342
PNG
(CHEMBL417881 | N-[3-(3,5-Bis-trifluoromethyl-pheny...)
Show SMILES FC(F)(F)c1cc(CCCNC(=O)C(c2ccccc2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C25H21F6NO/c26-24(27,28)20-14-17(15-21(16-20)25(29,30)31)8-7-13-32-23(33)22(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,14-16,22H,7-8,13H2,(H,32,33)
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n/an/a 593n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells


Bioorg Med Chem Lett 6: 1585-1588 (1996)


Article DOI: 10.1016/S0960-894X(96)00280-6
BindingDB Entry DOI: 10.7270/Q24X57RT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50287353
PNG
(CHEMBL417522 | N-[3-(3,5-Bis-trifluoromethyl-pheny...)
Show SMILES FC(F)(F)c1cc(CCCNC(=O)CC(c2ccccc2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C26H23F6NO/c27-25(28,29)21-14-18(15-22(16-21)26(30,31)32)8-7-13-33-24(34)17-23(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-12,14-16,23H,7-8,13,17H2,(H,33,34)
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n/an/a 620n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells


Bioorg Med Chem Lett 6: 1585-1588 (1996)


Article DOI: 10.1016/S0960-894X(96)00280-6
BindingDB Entry DOI: 10.7270/Q24X57RT
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50069642
PNG
(5-({[(S)-2-(3,5-Bis-trifluoromethyl-benzyloxy)-1-p...)
Show SMILES CN(Cc1n[nH]c(=O)[nH]1)[C@H](COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C21H20F6N4O2/c1-31(10-18-28-19(32)30-29-18)17(14-5-3-2-4-6-14)12-33-11-13-7-15(20(22,23)24)9-16(8-13)21(25,26)27/h2-9,17H,10-12H2,1H3,(H2,28,29,30,32)/t17-/m1/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for Tachykinin receptor 3


Bioorg Med Chem Lett 8: 51-6 (1999)


BindingDB Entry DOI: 10.7270/Q2Q23ZCG
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50069642
PNG
(5-({[(S)-2-(3,5-Bis-trifluoromethyl-benzyloxy)-1-p...)
Show SMILES CN(Cc1n[nH]c(=O)[nH]1)[C@H](COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C21H20F6N4O2/c1-31(10-18-28-19(32)30-29-18)17(14-5-3-2-4-6-14)12-33-11-13-7-15(20(22,23)24)9-16(8-13)21(25,26)27/h2-9,17H,10-12H2,1H3,(H2,28,29,30,32)/t17-/m1/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for Tachykinin receptor 2


Bioorg Med Chem Lett 8: 51-6 (1999)


BindingDB Entry DOI: 10.7270/Q2Q23ZCG
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50287338
PNG
(CHEMBL40164 | N-(3,5-Dimethoxy-benzyl)-3,3-dipheny...)
Show SMILES COc1cc(CNC(=O)CC(c2ccccc2)c2ccccc2)cc(OC)c1
Show InChI InChI=1S/C24H25NO3/c1-27-21-13-18(14-22(15-21)28-2)17-25-24(26)16-23(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-15,23H,16-17H2,1-2H3,(H,25,26)
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n/an/a 2.24E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells


Bioorg Med Chem Lett 6: 1585-1588 (1996)


Article DOI: 10.1016/S0960-894X(96)00280-6
BindingDB Entry DOI: 10.7270/Q24X57RT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50287339
PNG
(CHEMBL40969 | N-(3,5-Bis-trifluoromethyl-phenyl)-3...)
Show SMILES FC(F)(F)c1cc(NC(=O)CC(c2ccccc2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C23H17F6NO/c24-22(25,26)17-11-18(23(27,28)29)13-19(12-17)30-21(31)14-20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,20H,14H2,(H,30,31)
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n/an/a 3.01E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells


Bioorg Med Chem Lett 6: 1585-1588 (1996)


Article DOI: 10.1016/S0960-894X(96)00280-6
BindingDB Entry DOI: 10.7270/Q24X57RT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50287344
PNG
(CHEMBL40587 | N-(2,2-Diphenyl-ethyl)-3,5-bis-trifl...)
Show SMILES FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)NCC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C23H17F6NO/c24-22(25,26)18-11-17(12-19(13-18)23(27,28)29)21(31)30-14-20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,20H,14H2,(H,30,31)
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n/an/a 3.92E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells


Bioorg Med Chem Lett 6: 1585-1588 (1996)


Article DOI: 10.1016/S0960-894X(96)00280-6
BindingDB Entry DOI: 10.7270/Q24X57RT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50287346
PNG
(CHEMBL41762 | N-(3,5-Bis-trifluoromethyl-phenyl)-2...)
Show SMILES FC(F)(F)c1cc(NC(=O)C(c2ccccc2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C22H15F6NO/c23-21(24,25)16-11-17(22(26,27)28)13-18(12-16)29-20(30)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19H,(H,29,30)
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n/an/a 6.56E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells


Bioorg Med Chem Lett 6: 1585-1588 (1996)


Article DOI: 10.1016/S0960-894X(96)00280-6
BindingDB Entry DOI: 10.7270/Q24X57RT
More data for this
Ligand-Target Pair