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PubMed code 8627597

Compile data set for download or QSAR
Found 17 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))
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
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 human Tachykinin receptor 1 expressed in CHO cells


J Med Chem 39: 1760-2 (1996)


Article DOI: 10.1021/jm950654w
BindingDB Entry DOI: 10.7270/Q2GB2346
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50049467
PNG
((2S,3S)-2-(3,5-Bis-trifluoromethyl-benzyloxy)-3-ph...)
Show SMILES FC(F)(F)c1cc(CO[C@H]2OCCN(Cn3cncn3)[C@H]2c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C22H20F6N4O2/c23-21(24,25)17-8-15(9-18(10-17)22(26,27)28)11-34-20-19(16-4-2-1-3-5-16)31(6-7-33-20)14-32-13-29-12-30-32/h1-5,8-10,12-13,19-20H,6-7,11,14H2/t19-,20+/m0/s1
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n/an/a 0.130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


J Med Chem 39: 1760-2 (1996)


Article DOI: 10.1021/jm950654w
BindingDB Entry DOI: 10.7270/Q2GB2346
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50000040
PNG
(((2S,3S)-2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES COc1ccccc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3/t27-,28-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


J Med Chem 39: 1760-2 (1996)


Article DOI: 10.1021/jm950654w
BindingDB Entry DOI: 10.7270/Q2GB2346
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50000041
PNG
((+) (2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-a...)
Show SMILES COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1
Show InChI InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3/t17-,19-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


J Med Chem 39: 1760-2 (1996)


Article DOI: 10.1021/jm950654w
BindingDB Entry DOI: 10.7270/Q2GB2346
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50049468
PNG
((2S,3S)-3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-ph...)
Show SMILES FC(F)(F)c1cc(CO[C@H]2CCCN[C@H]2c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C20H19F6NO/c21-19(22,23)15-9-13(10-16(11-15)20(24,25)26)12-28-17-7-4-8-27-18(17)14-5-2-1-3-6-14/h1-3,5-6,9-11,17-18,27H,4,7-8,12H2/t17-,18-/m0/s1
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n/an/a 0.870n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


J Med Chem 39: 1760-2 (1996)


Article DOI: 10.1021/jm950654w
BindingDB Entry DOI: 10.7270/Q2GB2346
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50049472
PNG
(2-[(2S,3S)-2-(3,5-Bis-trifluoromethyl-benzyloxy)-3...)
Show SMILES NC(=O)CN1CCO[C@H](OCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c1ccccc1
Show InChI InChI=1S/C21H20F6N2O3/c22-20(23,24)15-8-13(9-16(10-15)21(25,26)27)12-32-19-18(14-4-2-1-3-5-14)29(6-7-31-19)11-17(28)30/h1-5,8-10,18-19H,6-7,11-12H2,(H2,28,30)/t18-,19+/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


J Med Chem 39: 1760-2 (1996)


Article DOI: 10.1021/jm950654w
BindingDB Entry DOI: 10.7270/Q2GB2346
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50049473
PNG
(CHEMBL300856 | [(2S,3S)-2-(3,5-Bis-trifluoromethyl...)
Show SMILES COC(=O)CN1CCO[C@H](OCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c1ccccc1
Show InChI InChI=1S/C22H21F6NO4/c1-31-18(30)12-29-7-8-32-20(19(29)15-5-3-2-4-6-15)33-13-14-9-16(21(23,24)25)11-17(10-14)22(26,27)28/h2-6,9-11,19-20H,7-8,12-13H2,1H3/t19-,20+/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


J Med Chem 39: 1760-2 (1996)


Article DOI: 10.1021/jm950654w
BindingDB Entry DOI: 10.7270/Q2GB2346
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50049475
PNG
((2S,3S)-2-(3,5-Bis-trifluoromethyl-benzyloxy)-3-ph...)
Show SMILES FC(F)(F)c1cc(CO[C@H]2OCCN[C@H]2c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C19H17F6NO2/c20-18(21,22)14-8-12(9-15(10-14)19(23,24)25)11-28-17-16(26-6-7-27-17)13-4-2-1-3-5-13/h1-5,8-10,16-17,26H,6-7,11H2/t16-,17+/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


J Med Chem 39: 1760-2 (1996)


Article DOI: 10.1021/jm950654w
BindingDB Entry DOI: 10.7270/Q2GB2346
More data for this
Ligand-Target Pair
Substance-K 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
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 7n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled SP from the human Tachykinin receptor 2 expressed in CHO cells


J Med Chem 39: 1760-2 (1996)


Article DOI: 10.1021/jm950654w
BindingDB Entry DOI: 10.7270/Q2GB2346
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50049470
PNG
((2R,3S)-2-(3,5-Bis-trifluoromethyl-benzyloxy)-3-ph...)
Show SMILES FC(F)(F)c1cc(CO[C@@H]2OCCN[C@H]2c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C19H17F6NO2/c20-18(21,22)14-8-12(9-15(10-14)19(23,24)25)11-28-17-16(26-6-7-27-17)13-4-2-1-3-5-13/h1-5,8-10,16-17,26H,6-7,11H2/t16-,17-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


J Med Chem 39: 1760-2 (1996)


Article DOI: 10.1021/jm950654w
BindingDB Entry DOI: 10.7270/Q2GB2346
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50049471
PNG
((2S,3R)-2-(3,5-Bis-trifluoromethyl-benzyloxy)-3-ph...)
Show SMILES FC(F)(F)c1cc(CO[C@H]2OCCN[C@@H]2c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C19H17F6NO2/c20-18(21,22)14-8-12(9-15(10-14)19(23,24)25)11-28-17-16(26-6-7-27-17)13-4-2-1-3-5-13/h1-5,8-10,16-17,26H,6-7,11H2/t16-,17-/m1/s1
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n/an/a 21n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


J Med Chem 39: 1760-2 (1996)


Article DOI: 10.1021/jm950654w
BindingDB Entry DOI: 10.7270/Q2GB2346
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50049476
PNG
((2R,3R)-2-(3,5-Bis-trifluoromethyl-benzyloxy)-3-ph...)
Show SMILES FC(F)(F)c1cc(CO[C@@H]2OCCN[C@@H]2c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C19H17F6NO2/c20-18(21,22)14-8-12(9-15(10-14)19(23,24)25)11-28-17-16(26-6-7-27-17)13-4-2-1-3-5-13/h1-5,8-10,16-17,26H,6-7,11H2/t16-,17+/m1/s1
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n/an/a 59n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


J Med Chem 39: 1760-2 (1996)


Article DOI: 10.1021/jm950654w
BindingDB Entry DOI: 10.7270/Q2GB2346
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50049477
PNG
(CHEMBL51477 | [(2S,3S)-2-(3,5-Bis-trifluoromethyl-...)
Show SMILES OC(=O)CN1CCO[C@H](OCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H]1c1ccccc1
Show InChI InChI=1S/C21H19F6NO4/c22-20(23,24)15-8-13(9-16(10-15)21(25,26)27)12-32-19-18(14-4-2-1-3-5-14)28(6-7-31-19)11-17(29)30/h1-5,8-10,18-19H,6-7,11-12H2,(H,29,30)/t18-,19+/m0/s1
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n/an/a 66n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


J Med Chem 39: 1760-2 (1996)


Article DOI: 10.1021/jm950654w
BindingDB Entry DOI: 10.7270/Q2GB2346
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50049476
PNG
((2R,3R)-2-(3,5-Bis-trifluoromethyl-benzyloxy)-3-ph...)
Show SMILES FC(F)(F)c1cc(CO[C@@H]2OCCN[C@@H]2c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C19H17F6NO2/c20-18(21,22)14-8-12(9-15(10-14)19(23,24)25)11-28-17-16(26-6-7-27-17)13-4-2-1-3-5-13/h1-5,8-10,16-17,26H,6-7,11H2/t16-,17+/m1/s1
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n/an/a 116n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


J Med Chem 39: 1760-2 (1996)


Article DOI: 10.1021/jm950654w
BindingDB Entry DOI: 10.7270/Q2GB2346
More data for this
Ligand-Target Pair
Neuromedin-K 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
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 150n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled SP from the human Tachykinin receptor 3 expressed in CHO cells


J Med Chem 39: 1760-2 (1996)


Article DOI: 10.1021/jm950654w
BindingDB Entry DOI: 10.7270/Q2GB2346
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50049471
PNG
((2S,3R)-2-(3,5-Bis-trifluoromethyl-benzyloxy)-3-ph...)
Show SMILES FC(F)(F)c1cc(CO[C@H]2OCCN[C@@H]2c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C19H17F6NO2/c20-18(21,22)14-8-12(9-15(10-14)19(23,24)25)11-28-17-16(26-6-7-27-17)13-4-2-1-3-5-13/h1-5,8-10,16-17,26H,6-7,11H2/t16-,17-/m1/s1
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n/an/a 287n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


J Med Chem 39: 1760-2 (1996)


Article DOI: 10.1021/jm950654w
BindingDB Entry DOI: 10.7270/Q2GB2346
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50049470
PNG
((2R,3S)-2-(3,5-Bis-trifluoromethyl-benzyloxy)-3-ph...)
Show SMILES FC(F)(F)c1cc(CO[C@@H]2OCCN[C@H]2c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C19H17F6NO2/c20-18(21,22)14-8-12(9-15(10-14)19(23,24)25)11-28-17-16(26-6-7-27-17)13-4-2-1-3-5-13/h1-5,8-10,16-17,26H,6-7,11H2/t16-,17-/m0/s1
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n/an/a 376n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


J Med Chem 39: 1760-2 (1996)


Article DOI: 10.1021/jm950654w
BindingDB Entry DOI: 10.7270/Q2GB2346
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%