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Articleid 50029592

Compile data set for download or QSAR
Found 15 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))		BDBM50285923
PNG
(2-[1-(3,5-Bis-trifluoromethyl-phenyl)-ethoxy]-1-ph...)
Show SMILES CC(OCC(N)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C18H17F6NO/c1-11(26-10-16(25)12-5-3-2-4-6-12)13-7-14(17(19,20)21)9-15(8-13)18(22,23)24/h2-9,11,16H,10,25H2,1H3
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n/an/a 4.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human Tachykinin receptor 1

Bioorg Med Chem Lett 5: 2761-2766 (1995)


Article DOI: 10.1016/0960-894X(95)00476-A
BindingDB Entry DOI: 10.7270/Q2T43T2D
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



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human Tachykinin receptor 1

Bioorg Med Chem Lett 5: 2761-2766 (1995)


Article DOI: 10.1016/0960-894X(95)00476-A
BindingDB Entry DOI: 10.7270/Q2T43T2D
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))		BDBM50285927
PNG
(2-(3,5-Bis-trifluoromethyl-benzyloxy)-1-phenyl-pro...)
Show SMILES CC(OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(N)c1ccccc1
Show InChI InChI=1S/C18H17F6NO/c1-11(16(25)13-5-3-2-4-6-13)26-10-12-7-14(17(19,20)21)9-15(8-12)18(22,23)24/h2-9,11,16H,10,25H2,1H3
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n/an/a 7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human Tachykinin receptor 1

Bioorg Med Chem Lett 5: 2761-2766 (1995)


Article DOI: 10.1016/0960-894X(95)00476-A
BindingDB Entry DOI: 10.7270/Q2T43T2D
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



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human Tachykinin receptor 1

Bioorg Med Chem Lett 5: 2761-2766 (1995)


Article DOI: 10.1016/0960-894X(95)00476-A
BindingDB Entry DOI: 10.7270/Q2T43T2D
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



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human Tachykinin receptor 1

Bioorg Med Chem Lett 5: 2761-2766 (1995)


Article DOI: 10.1016/0960-894X(95)00476-A
BindingDB Entry DOI: 10.7270/Q2T43T2D
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))		BDBM50285928
PNG
((S)-2-(3-tert-Butyl-5-methyl-benzyloxy)-1-phenyl-e...)
Show SMILES Cc1cc(COC[C@@H](N)c2ccccc2)cc(c1)C(C)(C)C
Show InChI InChI=1S/C20H27NO/c1-15-10-16(12-18(11-15)20(2,3)4)13-22-14-19(21)17-8-6-5-7-9-17/h5-12,19H,13-14,21H2,1-4H3/t19-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human Tachykinin receptor 1

Bioorg Med Chem Lett 5: 2761-2766 (1995)


Article DOI: 10.1016/0960-894X(95)00476-A
BindingDB Entry DOI: 10.7270/Q2T43T2D
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))		BDBM50285925
PNG
((S)-2-(3-Bromo-5-methyl-benzyloxy)-1-phenyl-ethyla...)
Show SMILES Cc1cc(Br)cc(COC[C@@H](N)c2ccccc2)c1
Show InChI InChI=1S/C16H18BrNO/c1-12-7-13(9-15(17)8-12)10-19-11-16(18)14-5-3-2-4-6-14/h2-9,16H,10-11,18H2,1H3/t16-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human Tachykinin receptor 1

Bioorg Med Chem Lett 5: 2761-2766 (1995)


Article DOI: 10.1016/0960-894X(95)00476-A
BindingDB Entry DOI: 10.7270/Q2T43T2D
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))		BDBM50285926
PNG
(2-(3,5-Bis-trifluoromethyl-benzyloxy)-1-methyl-1-p...)
Show SMILES CC(N)(COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C18H17F6NO/c1-16(25,13-5-3-2-4-6-13)11-26-10-12-7-14(17(19,20)21)9-15(8-12)18(22,23)24/h2-9H,10-11,25H2,1H3
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n/an/a 30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human Tachykinin receptor 1

Bioorg Med Chem Lett 5: 2761-2766 (1995)


Article DOI: 10.1016/0960-894X(95)00476-A
BindingDB Entry DOI: 10.7270/Q2T43T2D
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))		BDBM50285929
PNG
((S)-2-(3,5-Dichloro-benzyloxy)-1-phenyl-ethylamine...)
Show SMILES N[C@H](COCc1cc(Cl)cc(Cl)c1)c1ccccc1
Show InChI InChI=1S/C15H15Cl2NO/c16-13-6-11(7-14(17)8-13)9-19-10-15(18)12-4-2-1-3-5-12/h1-8,15H,9-10,18H2/t15-/m1/s1
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n/an/a 49n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human Tachykinin receptor 1

Bioorg Med Chem Lett 5: 2761-2766 (1995)


Article DOI: 10.1016/0960-894X(95)00476-A
BindingDB Entry DOI: 10.7270/Q2T43T2D
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))		BDBM50283090
PNG
((S)-2-(3,5-Dimethyl-benzyloxy)-1-phenyl-ethylamine...)
Show SMILES Cc1cc(C)cc(COC[C@@H](N)c2ccccc2)c1
Show InChI InChI=1S/C17H21NO/c1-13-8-14(2)10-15(9-13)11-19-12-17(18)16-6-4-3-5-7-16/h3-10,17H,11-12,18H2,1-2H3/t17-/m1/s1
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n/an/a 55n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human Tachykinin receptor 1

Bioorg Med Chem Lett 5: 2761-2766 (1995)


Article DOI: 10.1016/0960-894X(95)00476-A
BindingDB Entry DOI: 10.7270/Q2T43T2D
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))		BDBM50285927
PNG
(2-(3,5-Bis-trifluoromethyl-benzyloxy)-1-phenyl-pro...)
Show SMILES CC(OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(N)c1ccccc1
Show InChI InChI=1S/C18H17F6NO/c1-11(16(25)13-5-3-2-4-6-13)26-10-12-7-14(17(19,20)21)9-15(8-12)18(22,23)24/h2-9,11,16H,10,25H2,1H3
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n/an/a 95n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human Tachykinin receptor 1

Bioorg Med Chem Lett 5: 2761-2766 (1995)


Article DOI: 10.1016/0960-894X(95)00476-A
BindingDB Entry DOI: 10.7270/Q2T43T2D
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))		BDBM50285924
PNG
((S)-2-(3-Methoxy-5-methyl-benzyloxy)-1-phenyl-ethy...)
Show SMILES COc1cc(C)cc(COC[C@@H](N)c2ccccc2)c1
Show InChI InChI=1S/C17H21NO2/c1-13-8-14(10-16(9-13)19-2)11-20-12-17(18)15-6-4-3-5-7-15/h3-10,17H,11-12,18H2,1-2H3/t17-/m1/s1
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n/an/a 135n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human Tachykinin receptor 1

Bioorg Med Chem Lett 5: 2761-2766 (1995)


Article DOI: 10.1016/0960-894X(95)00476-A
BindingDB Entry DOI: 10.7270/Q2T43T2D
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel


(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 580n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human Tachykinin receptor 1

Bioorg Med Chem Lett 5: 2761-2766 (1995)


Article DOI: 10.1016/0960-894X(95)00476-A
BindingDB Entry DOI: 10.7270/Q2T43T2D
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel


(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 2.30E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of binding to L-type [Ca2+] channel

Bioorg Med Chem Lett 5: 2761-2766 (1995)


Article DOI: 10.1016/0960-894X(95)00476-A
BindingDB Entry DOI: 10.7270/Q2T43T2D
More data for this
Ligand-Target Pair
Voltage-gated L-type calcium channel


(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>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of binding to L-type [Ca2+] channel

Bioorg Med Chem Lett 5: 2761-2766 (1995)


Article DOI: 10.1016/0960-894X(95)00476-A
BindingDB Entry DOI: 10.7270/Q2T43T2D
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%