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PubMed code 21421318

Compile data set for download or QSAR
Found 25 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))
BDBM50418331
PNG
(SPERGUALIN)
Show SMILES FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)N1CC[C@@H](C[C@H]1Cc1ccc(Cl)cc1)NC(=O)c1ccnc2ccccc12 |r|
Show InChI InChI=1S/C31H24ClF6N3O2/c32-22-7-5-18(6-8-22)13-24-17-23(40-28(42)26-9-11-39-27-4-2-1-3-25(26)27)10-12-41(24)29(43)19-14-20(30(33,34)35)16-21(15-19)31(36,37)38/h1-9,11,14-16,23-24H,10,12-13,17H2,(H,40,42)/t23-,24+/m0/s1
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n/an/a 0.0794n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity to human NK1 receptor


Bioorg Med Chem 19: 2242-51 (2011)


Article DOI: 10.1016/j.bmc.2011.02.031
BindingDB Entry DOI: 10.7270/Q2QJ7J8H
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50001450
PNG
((SP)Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH...)
Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins


Bioorg Med Chem 19: 2242-51 (2011)


Article DOI: 10.1016/j.bmc.2011.02.031
BindingDB Entry DOI: 10.7270/Q2QJ7J8H
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50342013
PNG
(CHEMBL1765500 | N-[3,5-Bis(trifluoromethyl)benzyl]...)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(C)nc(cc1-c1ccccc1)N1CCN(C)CC1
Show InChI InChI=1S/C28H28F6N4O/c1-18-25(23(20-7-5-4-6-8-20)16-24(35-18)38-11-9-36(2)10-12-38)26(39)37(3)17-19-13-21(27(29,30)31)15-22(14-19)28(32,33)34/h4-8,13-16H,9-12,17H2,1-3H3
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n/an/a 4.80n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins


Bioorg Med Chem 19: 2242-51 (2011)


Article DOI: 10.1016/j.bmc.2011.02.031
BindingDB Entry DOI: 10.7270/Q2QJ7J8H
More data for this
Ligand-Target Pair
Substance-P receptor


(Rattus norvegicus (rat))
BDBM50418331
PNG
(SPERGUALIN)
Show SMILES FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)N1CC[C@@H](C[C@H]1Cc1ccc(Cl)cc1)NC(=O)c1ccnc2ccccc12 |r|
Show InChI InChI=1S/C31H24ClF6N3O2/c32-22-7-5-18(6-8-22)13-24-17-23(40-28(42)26-9-11-39-27-4-2-1-3-25(26)27)10-12-41(24)29(43)19-14-20(30(33,34)35)16-21(15-19)31(36,37)38/h1-9,11,14-16,23-24H,10,12-13,17H2,(H,40,42)/t23-,24+/m0/s1
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n/an/a 12.6n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity to gerbil NK1 receptor


Bioorg Med Chem 19: 2242-51 (2011)


Article DOI: 10.1016/j.bmc.2011.02.031
BindingDB Entry DOI: 10.7270/Q2QJ7J8H
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50140776
PNG
(2-Methyl-4-phenyl-quinoline-3-carboxylic acid (3,5...)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(C)nc2ccccc2c1-c1ccccc1
Show InChI InChI=1S/C27H20F6N2O/c1-16-23(24(18-8-4-3-5-9-18)21-10-6-7-11-22(21)34-16)25(36)35(2)15-17-12-19(26(28,29)30)14-20(13-17)27(31,32)33/h3-14H,15H2,1-2H3
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n/an/a 19n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins


Bioorg Med Chem 19: 2242-51 (2011)


Article DOI: 10.1016/j.bmc.2011.02.031
BindingDB Entry DOI: 10.7270/Q2QJ7J8H
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50342018
PNG
(CHEMBL1765494 | N-[3,5-Bis(trifluoromethyl)benzyl]...)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(C)[n+]([O-])ccc1-c1ccccc1
Show InChI InChI=1S/C23H18F6N2O2/c1-14-20(19(8-9-31(14)33)16-6-4-3-5-7-16)21(32)30(2)13-15-10-17(22(24,25)26)12-18(11-15)23(27,28)29/h3-12H,13H2,1-2H3
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n/an/a 32n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins


Bioorg Med Chem 19: 2242-51 (2011)


Article DOI: 10.1016/j.bmc.2011.02.031
BindingDB Entry DOI: 10.7270/Q2QJ7J8H
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50342011
PNG
(CHEMBL1765502 | N-[3,5-Bis(trifluoromethyl)benzyl]...)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(C)nc(C)cc1-c1ccccc1
Show InChI InChI=1S/C24H20F6N2O/c1-14-9-20(17-7-5-4-6-8-17)21(15(2)31-14)22(33)32(3)13-16-10-18(23(25,26)27)12-19(11-16)24(28,29)30/h4-12H,13H2,1-3H3
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n/an/a 41n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins


Bioorg Med Chem 19: 2242-51 (2011)


Article DOI: 10.1016/j.bmc.2011.02.031
BindingDB Entry DOI: 10.7270/Q2QJ7J8H
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50140782
PNG
(2-Hydroxymethyl-4-phenyl-quinoline-3-carboxylic ac...)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(CO)nc2ccccc2c1-c1ccccc1
Show InChI InChI=1S/C27H20F6N2O2/c1-35(14-16-11-18(26(28,29)30)13-19(12-16)27(31,32)33)25(37)24-22(15-36)34-21-10-6-5-9-20(21)23(24)17-7-3-2-4-8-17/h2-13,36H,14-15H2,1H3
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n/an/a 42n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins


Bioorg Med Chem 19: 2242-51 (2011)


Article DOI: 10.1016/j.bmc.2011.02.031
BindingDB Entry DOI: 10.7270/Q2QJ7J8H
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50342015
PNG
(CHEMBL1765498 | N-[3,5-Bis(trifluoromethyl)benzyl]...)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(CCl)nccc1-c1ccccc1
Show InChI InChI=1S/C23H17ClF6N2O/c1-32(13-14-9-16(22(25,26)27)11-17(10-14)23(28,29)30)21(33)20-18(7-8-31-19(20)12-24)15-5-3-2-4-6-15/h2-11H,12-13H2,1H3
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n/an/a 52n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins


Bioorg Med Chem 19: 2242-51 (2011)


Article DOI: 10.1016/j.bmc.2011.02.031
BindingDB Entry DOI: 10.7270/Q2QJ7J8H
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50342014
PNG
(CHEMBL1765499 | N-[3,5-Bis(trifluoromethyl)benzyl]...)
Show SMILES CN1CCN(CC1)c1cc(-c2ccccc2)c(C(=O)NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(C)n1
Show InChI InChI=1S/C27H26F6N4O/c1-17-24(25(38)34-16-18-12-20(26(28,29)30)14-21(13-18)27(31,32)33)22(19-6-4-3-5-7-19)15-23(35-17)37-10-8-36(2)9-11-37/h3-7,12-15H,8-11,16H2,1-2H3,(H,34,38)
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n/an/a 53n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins


Bioorg Med Chem 19: 2242-51 (2011)


Article DOI: 10.1016/j.bmc.2011.02.031
BindingDB Entry DOI: 10.7270/Q2QJ7J8H
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50342023
PNG
(CHEMBL1765506 | N-[3,5-Bis(trifluoromethyl)benzyl]...)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(C)n2cnnc2cc1-c1ccccc1
Show InChI InChI=1S/C24H18F6N4O/c1-14-21(19(16-6-4-3-5-7-16)11-20-32-31-13-34(14)20)22(35)33(2)12-15-8-17(23(25,26)27)10-18(9-15)24(28,29)30/h3-11,13H,12H2,1-2H3
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n/an/a 53n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins


Bioorg Med Chem 19: 2242-51 (2011)


Article DOI: 10.1016/j.bmc.2011.02.031
BindingDB Entry DOI: 10.7270/Q2QJ7J8H
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50342025
PNG
(CHEMBL1765504 | N-[3,5-Bis(trifluoromethyl)benzyl]...)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(C)n2nnnc2cc1-c1ccccc1
Show InChI InChI=1S/C23H17F6N5O/c1-13-20(18(15-6-4-3-5-7-15)11-19-30-31-32-34(13)19)21(35)33(2)12-14-8-16(22(24,25)26)10-17(9-14)23(27,28)29/h3-11H,12H2,1-2H3
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n/an/a 57n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins


Bioorg Med Chem 19: 2242-51 (2011)


Article DOI: 10.1016/j.bmc.2011.02.031
BindingDB Entry DOI: 10.7270/Q2QJ7J8H
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50342017
PNG
(CHEMBL1765496 | N-[3,5-Bis(trifluoromethyl)benzyl]...)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(C)nc(Cl)cc1-c1ccccc1
Show InChI InChI=1S/C23H17ClF6N2O/c1-13-20(18(11-19(24)31-13)15-6-4-3-5-7-15)21(33)32(2)12-14-8-16(22(25,26)27)10-17(9-14)23(28,29)30/h3-11H,12H2,1-2H3
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n/an/a 91n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins


Bioorg Med Chem 19: 2242-51 (2011)


Article DOI: 10.1016/j.bmc.2011.02.031
BindingDB Entry DOI: 10.7270/Q2QJ7J8H
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50140786
PNG
(4-Phenyl-quinoline-3-carboxylic acid (3,5-bis-trif...)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1cnc2ccccc2c1-c1ccccc1
Show InChI InChI=1S/C26H18F6N2O/c1-34(15-16-11-18(25(27,28)29)13-19(12-16)26(30,31)32)24(35)21-14-33-22-10-6-5-9-20(22)23(21)17-7-3-2-4-8-17/h2-14H,15H2,1H3
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n/an/a 92n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins


Bioorg Med Chem 19: 2242-51 (2011)


Article DOI: 10.1016/j.bmc.2011.02.031
BindingDB Entry DOI: 10.7270/Q2QJ7J8H
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50342021
PNG
(CHEMBL1765492 | N-[3,5-Bis(trifluoromethyl)benzyl]...)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(C)nccc1-c1ccccc1
Show InChI InChI=1S/C23H18F6N2O/c1-14-20(19(8-9-30-14)16-6-4-3-5-7-16)21(32)31(2)13-15-10-17(22(24,25)26)12-18(11-15)23(27,28)29/h3-12H,13H2,1-2H3
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n/an/a 98n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins


Bioorg Med Chem 19: 2242-51 (2011)


Article DOI: 10.1016/j.bmc.2011.02.031
BindingDB Entry DOI: 10.7270/Q2QJ7J8H
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50140775
PNG
(4-Phenyl-quinoline-3-carboxylic acid 3,5-bis-trifl...)
Show SMILES FC(F)(F)c1cc(CNC(=O)c2cnc3ccccc3c2-c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C25H16F6N2O/c26-24(27,28)17-10-15(11-18(12-17)25(29,30)31)13-33-23(34)20-14-32-21-9-5-4-8-19(21)22(20)16-6-2-1-3-7-16/h1-12,14H,13H2,(H,33,34)
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n/an/a 208n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins


Bioorg Med Chem 19: 2242-51 (2011)


Article DOI: 10.1016/j.bmc.2011.02.031
BindingDB Entry DOI: 10.7270/Q2QJ7J8H
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50140783
PNG
(2-Hydroxymethyl-4-phenyl-quinoline-3-carboxylic ac...)
Show SMILES OCc1nc2ccccc2c(-c2ccccc2)c1C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C26H18F6N2O2/c27-25(28,29)17-10-15(11-18(12-17)26(30,31)32)13-33-24(36)23-21(14-35)34-20-9-5-4-8-19(20)22(23)16-6-2-1-3-7-16/h1-12,35H,13-14H2,(H,33,36)
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n/an/a 227n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins


Bioorg Med Chem 19: 2242-51 (2011)


Article DOI: 10.1016/j.bmc.2011.02.031
BindingDB Entry DOI: 10.7270/Q2QJ7J8H
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50342016
PNG
(CHEMBL1765497 | N-[3,5-Bis(trifluoromethyl)benzyl]...)
Show SMILES FC(F)(F)c1cc(CNC(=O)c2c(CCl)nccc2-c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C22H15ClF6N2O/c23-11-18-19(17(6-7-30-18)14-4-2-1-3-5-14)20(32)31-12-13-8-15(21(24,25)26)10-16(9-13)22(27,28)29/h1-10H,11-12H2,(H,31,32)
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n/an/a 235n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins


Bioorg Med Chem 19: 2242-51 (2011)


Article DOI: 10.1016/j.bmc.2011.02.031
BindingDB Entry DOI: 10.7270/Q2QJ7J8H
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50140772
PNG
(2-Methyl-4-phenyl-quinoline-3-carboxylic acid 3,5-...)
Show SMILES Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C26H18F6N2O/c1-15-22(23(17-7-3-2-4-8-17)20-9-5-6-10-21(20)34-15)24(35)33-14-16-11-18(25(27,28)29)13-19(12-16)26(30,31)32/h2-13H,14H2,1H3,(H,33,35)
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n/an/a 257n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins


Bioorg Med Chem 19: 2242-51 (2011)


Article DOI: 10.1016/j.bmc.2011.02.031
BindingDB Entry DOI: 10.7270/Q2QJ7J8H
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50342019
PNG
(CHEMBL1765495 | N-[3,5-Bis(trifluoromethyl)benzyl]...)
Show SMILES Cc1nc(Cl)cc(-c2ccccc2)c1C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H15ClF6N2O/c1-12-19(17(10-18(23)31-12)14-5-3-2-4-6-14)20(32)30-11-13-7-15(21(24,25)26)9-16(8-13)22(27,28)29/h2-10H,11H2,1H3,(H,30,32)
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n/an/a 270n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins


Bioorg Med Chem 19: 2242-51 (2011)


Article DOI: 10.1016/j.bmc.2011.02.031
BindingDB Entry DOI: 10.7270/Q2QJ7J8H
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50342026
PNG
(CHEMBL1765503 | N-[3,5-Bis(trifluoromethyl)benzyl]...)
Show SMILES Cc1c(C(=O)NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(cc2nnnn12)-c1ccccc1
Show InChI InChI=1S/C22H15F6N5O/c1-12-19(17(14-5-3-2-4-6-14)10-18-30-31-32-33(12)18)20(34)29-11-13-7-15(21(23,24)25)9-16(8-13)22(26,27)28/h2-10H,11H2,1H3,(H,29,34)
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n/an/a 279n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins


Bioorg Med Chem 19: 2242-51 (2011)


Article DOI: 10.1016/j.bmc.2011.02.031
BindingDB Entry DOI: 10.7270/Q2QJ7J8H
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50342020
PNG
(CHEMBL1765493 | N-[3,5-Bis(trifluoromethyl)benzyl]...)
Show SMILES Cc1c(C(=O)NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(cc[n+]1[O-])-c1ccccc1
Show InChI InChI=1S/C22H16F6N2O2/c1-13-19(18(7-8-30(13)32)15-5-3-2-4-6-15)20(31)29-12-14-9-16(21(23,24)25)11-17(10-14)22(26,27)28/h2-11H,12H2,1H3,(H,29,31)
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n/an/a 342n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins


Bioorg Med Chem 19: 2242-51 (2011)


Article DOI: 10.1016/j.bmc.2011.02.031
BindingDB Entry DOI: 10.7270/Q2QJ7J8H
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50342012
PNG
(CHEMBL1765501 | N-[3,5-Bis(trifluoromethyl)benzyl]...)
Show SMILES Cc1cc(-c2ccccc2)c(C(=O)NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(C)n1
Show InChI InChI=1S/C23H18F6N2O/c1-13-8-19(16-6-4-3-5-7-16)20(14(2)31-13)21(32)30-12-15-9-17(22(24,25)26)11-18(10-15)23(27,28)29/h3-11H,12H2,1-2H3,(H,30,32)
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n/an/a 434n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins


Bioorg Med Chem 19: 2242-51 (2011)


Article DOI: 10.1016/j.bmc.2011.02.031
BindingDB Entry DOI: 10.7270/Q2QJ7J8H
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50342022
PNG
(CHEMBL1765491 | N-[3,5-Bis(trifluoromethyl)benzyl]...)
Show SMILES Cc1nccc(-c2ccccc2)c1C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H16F6N2O/c1-13-19(18(7-8-29-13)15-5-3-2-4-6-15)20(31)30-12-14-9-16(21(23,24)25)11-17(10-14)22(26,27)28/h2-11H,12H2,1H3,(H,30,31)
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n/an/a 653n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins


Bioorg Med Chem 19: 2242-51 (2011)


Article DOI: 10.1016/j.bmc.2011.02.031
BindingDB Entry DOI: 10.7270/Q2QJ7J8H
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50342024
PNG
(CHEMBL1765505 | N-[3,5-Bis(trifluoromethyl)benzyl]...)
Show SMILES Cc1c(C(=O)NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(cc2nncn12)-c1ccccc1
Show InChI InChI=1S/C23H16F6N4O/c1-13-20(18(15-5-3-2-4-6-15)10-19-32-31-12-33(13)19)21(34)30-11-14-7-16(22(24,25)26)9-17(8-14)23(27,28)29/h2-10,12H,11H2,1H3,(H,30,34)
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n/an/a 698n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins


Bioorg Med Chem 19: 2242-51 (2011)


Article DOI: 10.1016/j.bmc.2011.02.031
BindingDB Entry DOI: 10.7270/Q2QJ7J8H
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%