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Articleid 50029968

Compile data set for download or QSAR
Found 11 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))		BDBM50289765
PNG
(CHEMBL292816 | Tributyl-{4-[(R)-2-(N',N''-dicycloh...)
Show SMILES [#6]-[#6]-[#6]-[#6][N+]([#6]-[#6]-[#6]-[#6])([#6]-[#6]-[#6]-[#6])[#6]-c1ccc(-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccc3ccccc3c2)\[#7]=[#6](/[#7]-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2)-[#7]-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2)cc1
Show InChI InChI=1S/C45H67N5O/c1-4-7-30-50(31-8-5-2,32-9-6-3)35-36-25-28-42(29-26-36)46-44(51)43(34-37-24-27-38-18-16-17-19-39(38)33-37)49-45(47-40-20-12-10-13-21-40)48-41-22-14-11-15-23-41/h16-19,24-29,33,40-41,43H,4-15,20-23,30-32,34-35H2,1-3H3,(H2-,46,47,48,49,51)/p+1/t43-/m1/s1
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n/an/an/a 290n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 1, activity expressed as Kd

Bioorg Med Chem Lett 7: 1921-1926 (1997)


Article DOI: 10.1016/S0960-894X(97)00328-4
BindingDB Entry DOI: 10.7270/Q2XG9R44
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50289770
PNG
((S)-N-(4-Aminomethyl-phenyl)-2-(N',N''-dicyclohexy...)
Show SMILES [#7]-[#6]-c1ccc(-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)\[#7]=[#6](/[#7]-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2)-[#7]-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2)cc1
Show InChI InChI=1S/C33H43N5O/c34-23-24-16-19-30(20-17-24)35-32(39)31(22-25-15-18-26-9-7-8-10-27(26)21-25)38-33(36-28-11-3-1-4-12-28)37-29-13-5-2-6-14-29/h7-10,15-21,28-29,31H,1-6,11-14,22-23,34H2,(H,35,39)(H2,36,37,38)/t31-/m0/s1
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n/an/an/a 1.30E+3n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 1, activity expressed as Kd

Bioorg Med Chem Lett 7: 1921-1926 (1997)


Article DOI: 10.1016/S0960-894X(97)00328-4
BindingDB Entry DOI: 10.7270/Q2XG9R44
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50289769
PNG
(CHEMBL555236 | Tributyl-{4-[(R)-2-(N',N''-dicycloh...)
Show SMILES [#6]-[#6]-[#6]-[#6][P+]([#6]-[#6]-[#6]-[#6])([#6]-[#6]-[#6]-[#6])[#6]-c1ccc(-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccc3ccccc3c2)\[#7]=[#6](/[#7]-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2)-[#7]-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2)cc1 |r|
Show InChI InChI=1S/C45H67N4OP/c1-4-7-30-51(31-8-5-2,32-9-6-3)35-36-25-28-42(29-26-36)46-44(50)43(34-37-24-27-38-18-16-17-19-39(38)33-37)49-45(47-40-20-12-10-13-21-40)48-41-22-14-11-15-23-41/h16-19,24-29,33,40-41,43H,4-15,20-23,30-32,34-35H2,1-3H3,(H2-,46,47,48,49,50)/p+1/t43-/m1/s1
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n/an/an/a 370n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 1, activity expressed as Kd

Bioorg Med Chem Lett 7: 1921-1926 (1997)


Article DOI: 10.1016/S0960-894X(97)00328-4
BindingDB Entry DOI: 10.7270/Q2XG9R44
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50289775
PNG
((R)-2-(N',N''-Dicyclohexyl-guanidino)-N-(4-guanidi...)
Show SMILES [#7]-[#6](=[#7])-[#7]-[#6]-c1ccc(-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccc3ccccc3c2)\[#7]=[#6](\[#7]-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2)-[#7]-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2)cc1
Show InChI InChI=1S/C34H45N7O/c35-33(36)37-23-24-16-19-30(20-17-24)38-32(42)31(22-25-15-18-26-9-7-8-10-27(26)21-25)41-34(39-28-11-3-1-4-12-28)40-29-13-5-2-6-14-29/h7-10,15-21,28-29,31H,1-6,11-14,22-23H2,(H,38,42)(H4,35,36,37)(H2,39,40,41)/t31-/m1/s1
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n/an/an/a 860n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 1, activity expressed as Kd

Bioorg Med Chem Lett 7: 1921-1926 (1997)


Article DOI: 10.1016/S0960-894X(97)00328-4
BindingDB Entry DOI: 10.7270/Q2XG9R44
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50289766
PNG
(CHEMBL555235 | Tributyl-{4-[(S)-2-(3-cyclohexyl-ur...)
Show SMILES CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)NC2CCCCC2)cc1 |r|
Show InChI InChI=1S/C39H56N3O2P/c1-4-7-25-45(26-8-5-2,27-9-6-3)30-31-20-23-36(24-21-31)40-38(43)37(42-39(44)41-35-17-11-10-12-18-35)29-32-19-22-33-15-13-14-16-34(33)28-32/h13-16,19-24,28,35,37H,4-12,17-18,25-27,29-30H2,1-3H3,(H2-,40,41,42,43,44)/p+1/t37-/m0/s1
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n/an/an/a 1.30E+3n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 1, activity expressed as Kd

Bioorg Med Chem Lett 7: 1921-1926 (1997)


Article DOI: 10.1016/S0960-894X(97)00328-4
BindingDB Entry DOI: 10.7270/Q2XG9R44
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50289778
PNG
((S)-2-(N',N''-Dicyclohexyl-guanidino)-N-(4-guanidi...)
Show SMILES [#7]-[#6](=[#7])-[#7]-[#6]-c1ccc(-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)\[#7]=[#6](\[#7]-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2)-[#7]-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2)cc1
Show InChI InChI=1S/C34H45N7O/c35-33(36)37-23-24-16-19-30(20-17-24)38-32(42)31(22-25-15-18-26-9-7-8-10-27(26)21-25)41-34(39-28-11-3-1-4-12-28)40-29-13-5-2-6-14-29/h7-10,15-21,28-29,31H,1-6,11-14,22-23H2,(H,38,42)(H4,35,36,37)(H2,39,40,41)/t31-/m0/s1
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n/an/an/a 1.10E+3n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 1, activity expressed as Kd

Bioorg Med Chem Lett 7: 1921-1926 (1997)


Article DOI: 10.1016/S0960-894X(97)00328-4
BindingDB Entry DOI: 10.7270/Q2XG9R44
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50289768
PNG
(CHEMBL294452 | Tributyl-{4-[(S)-2-(N',N''-dicycloh...)
Show SMILES [#6]-[#6]-[#6]-[#6][N+]([#6]-[#6]-[#6]-[#6])([#6]-[#6]-[#6]-[#6])[#6]-c1ccc(-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)\[#7]=[#6](/[#7]-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2)-[#7]-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2)cc1
Show InChI InChI=1S/C45H67N5O/c1-4-7-30-50(31-8-5-2,32-9-6-3)35-36-25-28-42(29-26-36)46-44(51)43(34-37-24-27-38-18-16-17-19-39(38)33-37)49-45(47-40-20-12-10-13-21-40)48-41-22-14-11-15-23-41/h16-19,24-29,33,40-41,43H,4-15,20-23,30-32,34-35H2,1-3H3,(H2-,46,47,48,49,51)/p+1/t43-/m0/s1
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n/an/an/a 540n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 1, activity expressed as Kd

Bioorg Med Chem Lett 7: 1921-1926 (1997)


Article DOI: 10.1016/S0960-894X(97)00328-4
BindingDB Entry DOI: 10.7270/Q2XG9R44
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50289776
PNG
(CHEMBL539631 | Tributyl-{4-[(S)-2-(N',N''-dicycloh...)
Show SMILES [#6]-[#6]-[#6]-[#6][P+]([#6]-[#6]-[#6]-[#6])([#6]-[#6]-[#6]-[#6])[#6]-c1ccc(-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)\[#7]=[#6](/[#7]-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2)-[#7]-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2)cc1 |r|
Show InChI InChI=1S/C45H67N4OP/c1-4-7-30-51(31-8-5-2,32-9-6-3)35-36-25-28-42(29-26-36)46-44(50)43(34-37-24-27-38-18-16-17-19-39(38)33-37)49-45(47-40-20-12-10-13-21-40)48-41-22-14-11-15-23-41/h16-19,24-29,33,40-41,43H,4-15,20-23,30-32,34-35H2,1-3H3,(H2-,46,47,48,49,50)/p+1/t43-/m0/s1
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n/an/an/a 670n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 1, activity expressed as Kd

Bioorg Med Chem Lett 7: 1921-1926 (1997)


Article DOI: 10.1016/S0960-894X(97)00328-4
BindingDB Entry DOI: 10.7270/Q2XG9R44
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50289763
PNG
(1N-{4-[1-cyclohexylamino(cyclohexylimino)methylami...)
Show SMILES [#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](=O)-[#7]-[#6]-c1ccc(-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)\[#7]=[#6](/[#7]-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2)-[#7]-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2)cc1
Show InChI InChI=1S/C39H55N9O2/c40-34(16-9-23-43-38(41)42)36(49)44-26-27-18-21-33(22-19-27)45-37(50)35(25-28-17-20-29-10-7-8-11-30(29)24-28)48-39(46-31-12-3-1-4-13-31)47-32-14-5-2-6-15-32/h7-8,10-11,17-22,24,31-32,34-35H,1-6,9,12-16,23,25-26,40H2,(H,44,49)(H,45,50)(H4,41,42,43)(H2,46,47,48)/t34-,35-/m0/s1
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n/an/an/a 1.50E+3n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 1, activity expressed as Kd

Bioorg Med Chem Lett 7: 1921-1926 (1997)


Article DOI: 10.1016/S0960-894X(97)00328-4
BindingDB Entry DOI: 10.7270/Q2XG9R44
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50289772
PNG
(5-Aminomethyl-2-[(S)-2-(N',N''-dicyclohexyl-guanid...)
Show SMILES [#7]-[#6]-c1ccc(-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)\[#7]=[#6](\[#7]-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2)-[#7]-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2)c(c1)-[#6](-[#8])=O
Show InChI InChI=1S/C34H43N5O3/c35-22-24-16-18-30(29(20-24)33(41)42)38-32(40)31(21-23-15-17-25-9-7-8-10-26(25)19-23)39-34(36-27-11-3-1-4-12-27)37-28-13-5-2-6-14-28/h7-10,15-20,27-28,31H,1-6,11-14,21-22,35H2,(H,38,40)(H,41,42)(H2,36,37,39)/t31-/m0/s1
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n/an/an/a 3.80E+3n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 1, activity expressed as Kd

Bioorg Med Chem Lett 7: 1921-1926 (1997)


Article DOI: 10.1016/S0960-894X(97)00328-4
BindingDB Entry DOI: 10.7270/Q2XG9R44
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM50289777
PNG
((S)-2-(N',N''-Dicyclohexyl-guanidino)-N-[4-(N',N''...)
Show SMILES [#6]-[#6]-[#7]\[#6](-[#7]-[#6]-[#6])=[#7]/[#6]-c1ccc(-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccc3ccccc3c2)\[#7]=[#6](\[#7]-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2)-[#7]-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2)cc1
Show InChI InChI=1S/C38H53N7O/c1-3-39-37(40-4-2)41-27-28-20-23-34(24-21-28)42-36(46)35(26-29-19-22-30-13-11-12-14-31(30)25-29)45-38(43-32-15-7-5-8-16-32)44-33-17-9-6-10-18-33/h11-14,19-25,32-33,35H,3-10,15-18,26-27H2,1-2H3,(H,42,46)(H2,39,40,41)(H2,43,44,45)/t35-/m0/s1
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n/an/an/a 1.80E+3n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards Tachykinin receptor 1, activity expressed as Kd

Bioorg Med Chem Lett 7: 1921-1926 (1997)


Article DOI: 10.1016/S0960-894X(97)00328-4
BindingDB Entry DOI: 10.7270/Q2XG9R44
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%