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PubMed code 21944973

Compile data set for download or QSAR
Found 31 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))
BDBM50419354
PNG
(GR205171A | VOFOPITANT DIHYDROCHLORIDE)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)-n1nnnc1C(F)(F)F
Show InChI InChI=1/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-/s2
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PubMed
0.0251n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting


Bioorg Med Chem 19: 6430-46 (2011)


Article DOI: 10.1016/j.bmc.2011.08.070
BindingDB Entry DOI: 10.7270/Q228081R
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
Show InChI InChI=1/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-/s2
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n/an/a 0.0120n/an/an/an/an/an/a



Takeda Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting


Bioorg Med Chem 19: 6430-46 (2011)


Article DOI: 10.1016/j.bmc.2011.08.070
BindingDB Entry DOI: 10.7270/Q228081R
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50357167
PNG
(CHEMBL1917864)
Show SMILES COc1ccc(cc1CN[C@H]1CCN(C[C@H]1c1ccccc1)C(=O)CNC(C)=O)-n1nnnc1C(F)(F)F
Show InChI InChI=1/C25H28F3N7O3/c1-16(36)29-14-23(37)34-11-10-21(20(15-34)17-6-4-3-5-7-17)30-13-18-12-19(8-9-22(18)38-2)35-24(25(26,27)28)31-32-33-35/h3-9,12,20-21,30H,10-11,13-15H2,1-2H3,(H,29,36)/t20-,21-/s2
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n/an/a 0.0170n/an/an/an/an/an/a



Takeda Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting


Bioorg Med Chem 19: 6430-46 (2011)


Article DOI: 10.1016/j.bmc.2011.08.070
BindingDB Entry DOI: 10.7270/Q228081R
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50357169
PNG
(CHEMBL1917866)
Show SMILES COc1ccc(cc1CN[C@H]1CCN(C[C@H]1c1ccccc1)C(=O)CCCNC(C)=O)-n1nnnc1C(F)(F)F
Show InChI InChI=1/C27H32F3N7O3/c1-18(38)31-13-6-9-25(39)36-14-12-23(22(17-36)19-7-4-3-5-8-19)32-16-20-15-21(10-11-24(20)40-2)37-26(27(28,29)30)33-34-35-37/h3-5,7-8,10-11,15,22-23,32H,6,9,12-14,16-17H2,1-2H3,(H,31,38)/t22-,23-/s2
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n/an/a 0.0250n/an/an/an/an/an/a



Takeda Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting


Bioorg Med Chem 19: 6430-46 (2011)


Article DOI: 10.1016/j.bmc.2011.08.070
BindingDB Entry DOI: 10.7270/Q228081R
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50357186
PNG
(CHEMBL1917853)
Show SMILES CCNC(=O)N1CC[C@H](NCc2cc(ccc2OC)-n2nnnc2C(F)(F)F)[C@@H](C1)c1ccccc1
Show InChI InChI=1/C24H28F3N7O2/c1-3-28-23(35)33-12-11-20(19(15-33)16-7-5-4-6-8-16)29-14-17-13-18(9-10-21(17)36-2)34-22(24(25,26)27)30-31-32-34/h4-10,13,19-20,29H,3,11-12,14-15H2,1-2H3,(H,28,35)/t19-,20-/s2
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n/an/a 0.0390n/an/an/an/an/an/a



Takeda Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting


Bioorg Med Chem 19: 6430-46 (2011)


Article DOI: 10.1016/j.bmc.2011.08.070
BindingDB Entry DOI: 10.7270/Q228081R
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50357159
PNG
(CHEMBL1917856)
Show SMILES CCNC(=O)N1CC[C@H](NCc2cc(ccc2OC2CC2)-n2nnnc2C(F)(F)F)[C@@H](C1)c1ccccc1
Show InChI InChI=1/C26H30F3N7O2/c1-2-30-25(37)35-13-12-22(21(16-35)17-6-4-3-5-7-17)31-15-18-14-19(8-11-23(18)38-20-9-10-20)36-24(26(27,28)29)32-33-34-36/h3-8,11,14,20-22,31H,2,9-10,12-13,15-16H2,1H3,(H,30,37)/t21-,22-/s2
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n/an/a 0.0440n/an/an/an/an/an/a



Takeda Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting


Bioorg Med Chem 19: 6430-46 (2011)


Article DOI: 10.1016/j.bmc.2011.08.070
BindingDB Entry DOI: 10.7270/Q228081R
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50357185
PNG
(CHEMBL1917852)
Show SMILES COc1ccc(cc1CN[C@H]1CCN(C[C@H]1c1ccccc1)C(C)=O)-n1nnnc1C(F)(F)F
Show InChI InChI=1/C23H25F3N6O2/c1-15(33)31-11-10-20(19(14-31)16-6-4-3-5-7-16)27-13-17-12-18(8-9-21(17)34-2)32-22(23(24,25)26)28-29-30-32/h3-9,12,19-20,27H,10-11,13-14H2,1-2H3/t19-,20-/s2
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n/an/a 0.0490n/an/an/an/an/an/a



Takeda Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting


Bioorg Med Chem 19: 6430-46 (2011)


Article DOI: 10.1016/j.bmc.2011.08.070
BindingDB Entry DOI: 10.7270/Q228081R
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50357168
PNG
(CHEMBL1917865)
Show SMILES COc1ccc(cc1CN[C@H]1CCN(C[C@H]1c1ccccc1)C(=O)CCNC(C)=O)-n1nnnc1C(F)(F)F
Show InChI InChI=1/C26H30F3N7O3/c1-17(37)30-12-10-24(38)35-13-11-22(21(16-35)18-6-4-3-5-7-18)31-15-19-14-20(8-9-23(19)39-2)36-25(26(27,28)29)32-33-34-36/h3-9,14,21-22,31H,10-13,15-16H2,1-2H3,(H,30,37)/t21-,22-/s2
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n/an/a 0.0540n/an/an/an/an/an/a



Takeda Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting


Bioorg Med Chem 19: 6430-46 (2011)


Article DOI: 10.1016/j.bmc.2011.08.070
BindingDB Entry DOI: 10.7270/Q228081R
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50357184
PNG
(CHEMBL1917851)
Show SMILES COC(=O)N1CC[C@H](NCc2cc(ccc2OC)-n2nnnc2C(F)(F)F)[C@@H](C1)c1ccccc1
Show InChI InChI=1/C23H25F3N6O3/c1-34-20-9-8-17(32-21(23(24,25)26)28-29-30-32)12-16(20)13-27-19-10-11-31(22(33)35-2)14-18(19)15-6-4-3-5-7-15/h3-9,12,18-19,27H,10-11,13-14H2,1-2H3/t18-,19-/s2
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n/an/a 0.0540n/an/an/an/an/an/a



Takeda Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting


Bioorg Med Chem 19: 6430-46 (2011)


Article DOI: 10.1016/j.bmc.2011.08.070
BindingDB Entry DOI: 10.7270/Q228081R
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50357162
PNG
(CHEMBL1917859)
Show SMILES COc1ccc(cc1CN[C@H]1CCN(C[C@H]1c1ccccc1)C(=O)NC1CC1)-n1nnnc1C(F)(F)F
Show InChI InChI=1/C25H28F3N7O2/c1-37-22-10-9-19(35-23(25(26,27)28)31-32-33-35)13-17(22)14-29-21-11-12-34(24(36)30-18-7-8-18)15-20(21)16-5-3-2-4-6-16/h2-6,9-10,13,18,20-21,29H,7-8,11-12,14-15H2,1H3,(H,30,36)/t20-,21-/s2
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n/an/a 0.0560n/an/an/an/an/an/a



Takeda Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting


Bioorg Med Chem 19: 6430-46 (2011)


Article DOI: 10.1016/j.bmc.2011.08.070
BindingDB Entry DOI: 10.7270/Q228081R
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50357165
PNG
(CHEMBL1917862)
Show SMILES COc1ccc(cc1CN[C@H]1CCN(C[C@H]1c1ccccc1)C(=O)C1CN(C1)C(C)=O)-n1nnnc1C(F)(F)F
Show InChI InChI=1/C27H30F3N7O3/c1-17(38)36-14-20(15-36)25(39)35-11-10-23(22(16-35)18-6-4-3-5-7-18)31-13-19-12-21(8-9-24(19)40-2)37-26(27(28,29)30)32-33-34-37/h3-9,12,20,22-23,31H,10-11,13-16H2,1-2H3/t22-,23-/s2
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n/an/a 0.0570n/an/an/an/an/an/a



Takeda Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting


Bioorg Med Chem 19: 6430-46 (2011)


Article DOI: 10.1016/j.bmc.2011.08.070
BindingDB Entry DOI: 10.7270/Q228081R
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50357163
PNG
(CHEMBL1917860)
Show SMILES COc1ccc(cc1CN[C@H]1CCN(C[C@H]1c1ccccc1)C(=O)NCC(F)(F)F)-n1nnnc1C(F)(F)F
Show InChI InChI=1/C24H25F6N7O2/c1-39-20-8-7-17(37-21(24(28,29)30)33-34-35-37)11-16(20)12-31-19-9-10-36(22(38)32-14-23(25,26)27)13-18(19)15-5-3-2-4-6-15/h2-8,11,18-19,31H,9-10,12-14H2,1H3,(H,32,38)/t18-,19-/s2
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n/an/a 0.0570n/an/an/an/an/an/a



Takeda Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting


Bioorg Med Chem 19: 6430-46 (2011)


Article DOI: 10.1016/j.bmc.2011.08.070
BindingDB Entry DOI: 10.7270/Q228081R
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50357167
PNG
(CHEMBL1917864)
Show SMILES COc1ccc(cc1CN[C@H]1CCN(C[C@H]1c1ccccc1)C(=O)CNC(C)=O)-n1nnnc1C(F)(F)F
Show InChI InChI=1/C25H28F3N7O3/c1-16(36)29-14-23(37)34-11-10-21(20(15-34)17-6-4-3-5-7-17)30-13-18-12-19(8-9-22(18)38-2)35-24(25(26,27)28)31-32-33-35/h3-9,12,20-21,30H,10-11,13-15H2,1-2H3,(H,29,36)/t20-,21-/s2
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n/an/a 0.0730n/an/an/an/an/an/a



Takeda Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting


Bioorg Med Chem 19: 6430-46 (2011)


Article DOI: 10.1016/j.bmc.2011.08.070
BindingDB Entry DOI: 10.7270/Q228081R
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50357183
PNG
(CHEMBL1917850)
Show SMILES COc1ccc(cc1CN[C@H]1CCN(C[C@H]1c1ccccc1)S(C)(=O)=O)-n1nnnc1C(F)(F)F
Show InChI InChI=1/C22H25F3N6O3S/c1-34-20-9-8-17(31-21(22(23,24)25)27-28-29-31)12-16(20)13-26-19-10-11-30(35(2,32)33)14-18(19)15-6-4-3-5-7-15/h3-9,12,18-19,26H,10-11,13-14H2,1-2H3/t18-,19-/s2
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n/an/a 0.0750n/an/an/an/an/an/a



Takeda Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting


Bioorg Med Chem 19: 6430-46 (2011)


Article DOI: 10.1016/j.bmc.2011.08.070
BindingDB Entry DOI: 10.7270/Q228081R
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50357161
PNG
(CHEMBL1917858)
Show SMILES COc1ccc(cc1CN[C@H]1CCN(C[C@H]1c1ccccc1)C(=O)NC(C)C)-n1nnnc1C(F)(F)F
Show InChI InChI=1/C25H30F3N7O2/c1-16(2)30-24(36)34-12-11-21(20(15-34)17-7-5-4-6-8-17)29-14-18-13-19(9-10-22(18)37-3)35-23(25(26,27)28)31-32-33-35/h4-10,13,16,20-21,29H,11-12,14-15H2,1-3H3,(H,30,36)/t20-,21-/s2
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n/an/a 0.0810n/an/an/an/an/an/a



Takeda Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting


Bioorg Med Chem 19: 6430-46 (2011)


Article DOI: 10.1016/j.bmc.2011.08.070
BindingDB Entry DOI: 10.7270/Q228081R
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50357170
PNG
(CHEMBL1917867)
Show SMILES COc1ccc(cc1CN[C@H]1CCN(C[C@H]1c1ccccc1)C(=O)CN(C)C(C)=O)-n1nnnc1C(F)(F)F
Show InChI InChI=1/C26H30F3N7O3/c1-17(37)34(2)16-24(38)35-12-11-22(21(15-35)18-7-5-4-6-8-18)30-14-19-13-20(9-10-23(19)39-3)36-25(26(27,28)29)31-32-33-36/h4-10,13,21-22,30H,11-12,14-16H2,1-3H3/t21-,22-/s2
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n/an/a 0.0840n/an/an/an/an/an/a



Takeda Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting


Bioorg Med Chem 19: 6430-46 (2011)


Article DOI: 10.1016/j.bmc.2011.08.070
BindingDB Entry DOI: 10.7270/Q228081R
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50357158
PNG
(CHEMBL1917855)
Show SMILES CCNC(=O)N1CC[C@H](NCc2cc(ccc2OCC)-n2nnnc2C(F)(F)F)[C@@H](C1)c1ccccc1
Show InChI InChI=1/C25H30F3N7O2/c1-3-29-24(36)34-13-12-21(20(16-34)17-8-6-5-7-9-17)30-15-18-14-19(10-11-22(18)37-4-2)35-23(25(26,27)28)31-32-33-35/h5-11,14,20-21,30H,3-4,12-13,15-16H2,1-2H3,(H,29,36)/t20-,21-/s2
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n/an/a 0.0860n/an/an/an/an/an/a



Takeda Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting


Bioorg Med Chem 19: 6430-46 (2011)


Article DOI: 10.1016/j.bmc.2011.08.070
BindingDB Entry DOI: 10.7270/Q228081R
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50357160
PNG
(CHEMBL1917857)
Show SMILES CCNC(=O)N1CC[C@H](NCc2cc(cc3CCOc23)-n2nnnc2C(F)(F)F)[C@@H](C1)c1ccccc1
Show InChI InChI=1/C25H28F3N7O2/c1-2-29-24(36)34-10-8-21(20(15-34)16-6-4-3-5-7-16)30-14-18-13-19(12-17-9-11-37-22(17)18)35-23(25(26,27)28)31-32-33-35/h3-7,12-13,20-21,30H,2,8-11,14-15H2,1H3,(H,29,36)/t20-,21-/s2
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n/an/a 0.0930n/an/an/an/an/an/a



Takeda Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting


Bioorg Med Chem 19: 6430-46 (2011)


Article DOI: 10.1016/j.bmc.2011.08.070
BindingDB Entry DOI: 10.7270/Q228081R
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50357166
PNG
(CHEMBL1917863)
Show SMILES COc1ccc(cc1CN[C@H]1CCN(C[C@H]1c1ccccc1)C(=O)C1CCN(CC1)C(C)=O)-n1nnnc1C(F)(F)F
Show InChI InChI=1/C29H34F3N7O3/c1-19(40)37-13-10-21(11-14-37)27(41)38-15-12-25(24(18-38)20-6-4-3-5-7-20)33-17-22-16-23(8-9-26(22)42-2)39-28(29(30,31)32)34-35-36-39/h3-9,16,21,24-25,33H,10-15,17-18H2,1-2H3/t24-,25-/s2
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n/an/a 0.100n/an/an/an/an/an/a



Takeda Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting


Bioorg Med Chem 19: 6430-46 (2011)


Article DOI: 10.1016/j.bmc.2011.08.070
BindingDB Entry DOI: 10.7270/Q228081R
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50357164
PNG
(CHEMBL1917861)
Show SMILES COc1ccc(cc1CN[C@H]1CCN(C[C@H]1c1ccccc1)C(=O)N(C)C)-n1nnnc1C(F)(F)F
Show InChI InChI=1/C24H28F3N7O2/c1-32(2)23(35)33-12-11-20(19(15-33)16-7-5-4-6-8-16)28-14-17-13-18(9-10-21(17)36-3)34-22(24(25,26)27)29-30-31-34/h4-10,13,19-20,28H,11-12,14-15H2,1-3H3/t19-,20-/s2
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n/an/a 0.130n/an/an/an/an/an/a



Takeda Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting


Bioorg Med Chem 19: 6430-46 (2011)


Article DOI: 10.1016/j.bmc.2011.08.070
BindingDB Entry DOI: 10.7270/Q228081R
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50357177
PNG
(CHEMBL1917844)
Show SMILES COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCN(C[C@H]1c1ccccc1)C(C)=O
Show InChI InChI=1/C22H25F3N2O3/c1-15(28)27-11-10-20(19(14-27)16-6-4-3-5-7-16)26-13-17-12-18(30-22(23,24)25)8-9-21(17)29-2/h3-9,12,19-20,26H,10-11,13-14H2,1-2H3/t19-,20-/s2
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n/an/a 0.160n/an/an/an/an/an/a



Takeda Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting


Bioorg Med Chem 19: 6430-46 (2011)


Article DOI: 10.1016/j.bmc.2011.08.070
BindingDB Entry DOI: 10.7270/Q228081R
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50357178
PNG
(CHEMBL1917845)
Show SMILES CCNC(=O)N1CC[C@H](NCc2cc(OC(F)(F)F)ccc2OC)[C@@H](C1)c1ccccc1
Show InChI InChI=1/C23H28F3N3O3/c1-3-27-22(30)29-12-11-20(19(15-29)16-7-5-4-6-8-16)28-14-17-13-18(32-23(24,25)26)9-10-21(17)31-2/h4-10,13,19-20,28H,3,11-12,14-15H2,1-2H3,(H,27,30)/t19-,20-/s2
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n/an/a 0.170n/an/an/an/an/an/a



Takeda Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting


Bioorg Med Chem 19: 6430-46 (2011)


Article DOI: 10.1016/j.bmc.2011.08.070
BindingDB Entry DOI: 10.7270/Q228081R
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50357172
PNG
(CHEMBL1917869)
Show SMILES COc1ccc(cc1CN[C@@H]1CCN(C[C@H]1c1ccccc1)C(=O)CNC(C)=O)-n1nnnc1C(F)(F)F
Show InChI InChI=1/C25H28F3N7O3/c1-16(36)29-14-23(37)34-11-10-21(20(15-34)17-6-4-3-5-7-17)30-13-18-12-19(8-9-22(18)38-2)35-24(25(26,27)28)31-32-33-35/h3-9,12,20-21,30H,10-11,13-15H2,1-2H3,(H,29,36)/t20-,21+/s2
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n/an/a 0.200n/an/an/an/an/an/a



Takeda Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting


Bioorg Med Chem 19: 6430-46 (2011)


Article DOI: 10.1016/j.bmc.2011.08.070
BindingDB Entry DOI: 10.7270/Q228081R
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50357176
PNG
(CHEMBL1917843)
Show SMILES COC(=O)N1CC[C@H](NCc2cc(OC(F)(F)F)ccc2OC)[C@@H](C1)c1ccccc1
Show InChI InChI=1/C22H25F3N2O4/c1-29-20-9-8-17(31-22(23,24)25)12-16(20)13-26-19-10-11-27(21(28)30-2)14-18(19)15-6-4-3-5-7-15/h3-9,12,18-19,26H,10-11,13-14H2,1-2H3/t18-,19-/s2
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n/an/a 0.310n/an/an/an/an/an/a



Takeda Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting


Bioorg Med Chem 19: 6430-46 (2011)


Article DOI: 10.1016/j.bmc.2011.08.070
BindingDB Entry DOI: 10.7270/Q228081R
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50357175
PNG
(CHEMBL1917842)
Show SMILES COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCN(C[C@H]1c1ccccc1)S(C)(=O)=O
Show InChI InChI=1/C21H25F3N2O4S/c1-29-20-9-8-17(30-21(22,23)24)12-16(20)13-25-19-10-11-26(31(2,27)28)14-18(19)15-6-4-3-5-7-15/h3-9,12,18-19,25H,10-11,13-14H2,1-2H3/t18-,19-/s2
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n/an/a 1.20n/an/an/an/an/an/a



Takeda Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting


Bioorg Med Chem 19: 6430-46 (2011)


Article DOI: 10.1016/j.bmc.2011.08.070
BindingDB Entry DOI: 10.7270/Q228081R
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50357181
PNG
(CHEMBL1917848)
Show SMILES COc1ccc(cc1CN[C@H]1CCNC[C@H]1c1ccccc1)-n1nnnc1C(F)(F)F
Show InChI InChI=1/C21H23F3N6O/c1-31-19-8-7-16(30-20(21(22,23)24)27-28-29-30)11-15(19)12-26-18-9-10-25-13-17(18)14-5-3-2-4-6-14/h2-8,11,17-18,25-26H,9-10,12-13H2,1H3/t17-,18-/s2
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n/an/a 1.40n/an/an/an/an/an/a



Takeda Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting


Bioorg Med Chem 19: 6430-46 (2011)


Article DOI: 10.1016/j.bmc.2011.08.070
BindingDB Entry DOI: 10.7270/Q228081R
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50357182
PNG
(CHEMBL1917849)
Show SMILES CCN1CC[C@H](NCc2cc(ccc2OC)-n2nnnc2C(F)(F)F)[C@@H](C1)c1ccccc1
Show InChI InChI=1/C23H27F3N6O/c1-3-31-12-11-20(19(15-31)16-7-5-4-6-8-16)27-14-17-13-18(9-10-21(17)33-2)32-22(23(24,25)26)28-29-30-32/h4-10,13,19-20,27H,3,11-12,14-15H2,1-2H3/t19-,20-/s2
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n/an/a 1.90n/an/an/an/an/an/a



Takeda Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting


Bioorg Med Chem 19: 6430-46 (2011)


Article DOI: 10.1016/j.bmc.2011.08.070
BindingDB Entry DOI: 10.7270/Q228081R
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50357179
PNG
(CHEMBL1917846)
Show SMILES CCNC(=O)N1CC[C@@H](NCc2cc(OC(F)(F)F)ccc2OC)[C@@H](C1)c1ccccc1
Show InChI InChI=1/C23H28F3N3O3/c1-3-27-22(30)29-12-11-20(19(15-29)16-7-5-4-6-8-16)28-14-17-13-18(32-23(24,25)26)9-10-21(17)31-2/h4-10,13,19-20,28H,3,11-12,14-15H2,1-2H3,(H,27,30)/t19-,20+/s2
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n/an/a 3.70n/an/an/an/an/an/a



Takeda Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting


Bioorg Med Chem 19: 6430-46 (2011)


Article DOI: 10.1016/j.bmc.2011.08.070
BindingDB Entry DOI: 10.7270/Q228081R
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50357174
PNG
(CHEMBL1917841)
Show SMILES CCN1CC[C@H](NCc2cc(OC(F)(F)F)ccc2OC)[C@@H](C1)c1ccccc1
Show InChI InChI=1/C22H27F3N2O2/c1-3-27-12-11-20(19(15-27)16-7-5-4-6-8-16)26-14-17-13-18(29-22(23,24)25)9-10-21(17)28-2/h4-10,13,19-20,26H,3,11-12,14-15H2,1-2H3/t19-,20-/s2
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n/an/a 4.80n/an/an/an/an/an/a



Takeda Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting


Bioorg Med Chem 19: 6430-46 (2011)


Article DOI: 10.1016/j.bmc.2011.08.070
BindingDB Entry DOI: 10.7270/Q228081R
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50357173
PNG
(CHEMBL1917840)
Show SMILES COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCNC[C@H]1c1ccccc1
Show InChI InChI=1/C20H23F3N2O2/c1-26-19-8-7-16(27-20(21,22)23)11-15(19)12-25-18-9-10-24-13-17(18)14-5-3-2-4-6-14/h2-8,11,17-18,24-25H,9-10,12-13H2,1H3/t17-,18-/s2
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n/an/a 8.40n/an/an/an/an/an/a



Takeda Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting


Bioorg Med Chem 19: 6430-46 (2011)


Article DOI: 10.1016/j.bmc.2011.08.070
BindingDB Entry DOI: 10.7270/Q228081R
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50357171
PNG
(CHEMBL1917868)
Show SMILES COc1ccc(cc1CN[C@@H]1CCN(C[C@@H]1c1ccccc1)C(=O)CNC(C)=O)-n1nnnc1C(F)(F)F
Show InChI InChI=1/C25H28F3N7O3/c1-16(36)29-14-23(37)34-11-10-21(20(15-34)17-6-4-3-5-7-17)30-13-18-12-19(8-9-22(18)38-2)35-24(25(26,27)28)31-32-33-35/h3-9,12,20-21,30H,10-11,13-15H2,1-2H3,(H,29,36)/t20-,21-/s2
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n/an/a>100n/an/an/an/an/an/a



Takeda Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting


Bioorg Med Chem 19: 6430-46 (2011)


Article DOI: 10.1016/j.bmc.2011.08.070
BindingDB Entry DOI: 10.7270/Q228081R
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%