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PubMed code 9804700

Compile data set for download or QSAR
Found 10 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Substance-P receptor


(Homo sapiens (Human))
BDBM50067933
PNG
(5-(((2S,3S)-2-(3,5-bis(trifluoromethyl)benzyloxy)-...)
Show SMILES Fc1ccc(cc1)[C@H]1[C@@H](OCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)OCCN1Cc1n[nH]c(=O)[nH]1 |r|
Show InChI InChI=1S/C22H19F7N4O3/c23-16-3-1-13(2-4-16)18-19(35-6-5-33(18)10-17-30-20(34)32-31-17)36-11-12-7-14(21(24,25)26)9-15(8-12)22(27,28)29/h1-4,7-9,18-19H,5-6,10-11H2,(H2,30,31,32,34)/t18-,19+/m0/s1
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Article
PubMed
n/an/a 0.0700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled SP from the human Tachykinin receptor 1 expressed in CHO cells


J Med Chem 41: 4607-14 (1998)


Article DOI: 10.1021/jm980299k
BindingDB Entry DOI: 10.7270/Q2XW4HZ7
More data for this
Ligand-Target Pair
Substance-P 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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n/an/a 0.0800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled SP from the human Tachykinin receptor 1 expressed in CHO cells


J Med Chem 41: 4607-14 (1998)


Article DOI: 10.1021/jm980299k
BindingDB Entry DOI: 10.7270/Q2XW4HZ7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50049469
PNG
(5-(((2S,3S)-2-(3,5-bis(trifluoromethyl)benzyloxy)-...)
Show SMILES FC(F)(F)c1cc(CO[C@H]2OCCN(Cc3n[nH]c(=O)[nH]3)[C@H]2c2ccccc2)cc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C22H20F6N4O3/c23-21(24,25)15-8-13(9-16(10-15)22(26,27)28)12-35-19-18(14-4-2-1-3-5-14)32(6-7-34-19)11-17-29-20(33)31-30-17/h1-5,8-10,18-19H,6-7,11-12H2,(H2,29,30,31,33)/t18-,19+/m0/s1
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n/an/a 0.0900n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled SP from the human Tachykinin receptor 1 expressed in CHO cells


J Med Chem 41: 4607-14 (1998)


Article DOI: 10.1021/jm980299k
BindingDB Entry DOI: 10.7270/Q2XW4HZ7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50067940
PNG
(5-{(2R,3S)-2-[(S)-1-(3,5-Bis-trifluoromethyl-pheny...)
Show SMILES C[C@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H22F6N4O3/c1-13(15-9-16(22(24,25)26)11-17(10-15)23(27,28)29)36-20-19(14-5-3-2-4-6-14)33(7-8-35-20)12-18-30-21(34)32-31-18/h2-6,9-11,13,19-20H,7-8,12H2,1H3,(H2,30,31,32,34)/t13-,19-,20+/m0/s1
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n/an/a 0.0900n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled SP from the human Tachykinin receptor 1 expressed in CHO cells


J Med Chem 41: 4607-14 (1998)


Article DOI: 10.1021/jm980299k
BindingDB Entry DOI: 10.7270/Q2XW4HZ7
More data for this
Ligand-Target Pair
Substance-P 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 |r|
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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n/an/a 0.0900n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled SP from the human Tachykinin receptor 1 expressed in CHO cells


J Med Chem 41: 4607-14 (1998)


Article DOI: 10.1021/jm980299k
BindingDB Entry DOI: 10.7270/Q2XW4HZ7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50067939
PNG
(5-{(2R,3S)-2-[(R)-1-(3-Fluoro-5-trifluoromethyl-ph...)
Show SMILES C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccccc1)c1cc(F)cc(c1)C(F)(F)F
Show InChI InChI=1S/C22H22F4N4O3/c1-13(15-9-16(22(24,25)26)11-17(23)10-15)33-20-19(14-5-3-2-4-6-14)30(7-8-32-20)12-18-27-21(31)29-28-18/h2-6,9-11,13,19-20H,7-8,12H2,1H3,(H2,27,28,29,31)/t13-,19+,20-/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled SP from the human Tachykinin receptor 1 expressed in CHO cells


J Med Chem 41: 4607-14 (1998)


Article DOI: 10.1021/jm980299k
BindingDB Entry DOI: 10.7270/Q2XW4HZ7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50067935
PNG
((2-Methoxy-5-trifluoromethoxy-benzyl)-((2S,3S)-2-p...)
Show SMILES COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1 |r|
Show InChI InChI=1S/C20H23F3N2O2/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3/t17-,19-/m0/s1
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n/an/a 0.140n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled SP from the human Tachykinin receptor 1 expressed in CHO cells


J Med Chem 41: 4607-14 (1998)


Article DOI: 10.1021/jm980299k
BindingDB Entry DOI: 10.7270/Q2XW4HZ7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50067938
PNG
(5-{(2R,3S)-3-Phenyl-2-[(R)-1-(3-trifluoromethyl-ph...)
Show SMILES C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccccc1)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C22H23F3N4O3/c1-14(16-8-5-9-17(12-16)22(23,24)25)32-20-19(15-6-3-2-4-7-15)29(10-11-31-20)13-18-26-21(30)28-27-18/h2-9,12,14,19-20H,10-11,13H2,1H3,(H2,26,27,28,30)/t14-,19+,20-/m1/s1
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n/an/a 0.270n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled SP from the human Tachykinin receptor 1 expressed in CHO cells


J Med Chem 41: 4607-14 (1998)


Article DOI: 10.1021/jm980299k
BindingDB Entry DOI: 10.7270/Q2XW4HZ7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50030332
PNG
((R)-(2-Methoxy-benzyl)-((S)-2-phenyl-piperidin-3-y...)
Show SMILES COc1ccccc1CNC1CCCN[C@H]1c1ccccc1
Show InChI InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3/t17?,19-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled SP from the human Tachykinin receptor 1 expressed in CHO cells


J Med Chem 41: 4607-14 (1998)


Article DOI: 10.1021/jm980299k
BindingDB Entry DOI: 10.7270/Q2XW4HZ7
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50067937
PNG
(5-(((2R,3S)-2-((R)-1-(3,5-bis(trifluoromethyl)phen...)
Show SMILES C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C23H22F6N4O3/c1-13(15-9-16(22(24,25)26)11-17(10-15)23(27,28)29)36-20-19(14-5-3-2-4-6-14)33(7-8-35-20)12-18-30-21(34)32-31-18/h2-6,9-11,13,19-20H,7-8,12H2,1H3,(H2,30,31,32,34)/t13-,19+,20-/m1/s1
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n/an/a 0.880n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled SP from the human Tachykinin receptor 1 expressed in CHO cells


J Med Chem 41: 4607-14 (1998)


Article DOI: 10.1021/jm980299k
BindingDB Entry DOI: 10.7270/Q2XW4HZ7
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%