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Compile Data Set for Download or QSAR

Found 130 hits with Last Name = 'alva' and Initial = 'g'   
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
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50442585
PNG
(GW823296X | ORVEPITANT)
Show SMILES C[C@@H](N(C)C(=O)N1CC[C@@H](C[C@@H]1c1ccc(F)cc1C)N1CCN2[C@@H](CCC2=O)C1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C31H35F7N4O2/c1-18-12-23(32)4-6-26(18)27-16-24(40-10-11-41-25(17-40)5-7-28(41)43)8-9-42(27)29(44)39(3)19(2)20-13-21(30(33,34)35)15-22(14-20)31(36,37)38/h4,6,12-15,19,24-25,27H,5,7-11,16-17H2,1-3H3/t19-,24+,25+,27-/m1/s1
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PubMed
0.0316n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]GR205171 from Mongolian gerbil brain NK1 receptor after 60 mins by scintillation counting analysis


Bioorg Med Chem 21: 6264-73 (2013)


Article DOI: 10.1016/j.bmc.2013.09.001
BindingDB Entry DOI: 10.7270/Q2D79CWC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50408664
PNG
(GR-205171 | VOFOPITANT)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)-n1nnnc1C(F)(F)F
Show InChI InChI=1S/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-/m0/s1
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0.0501n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human recombinant NK1 receptor expressed in CHO cells


J Med Chem 52: 3238-47 (2009)


Article DOI: 10.1021/jm900023b
BindingDB Entry DOI: 10.7270/Q2BP0425
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50419334
PNG
(CHEMBL1911965 | CHEMBL1911967)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CNC(=O)C1CO
Show InChI InChI=1S/C30H28F7N3O3/c1-15-7-19(31)5-6-20(15)21-11-24(22-12-39-26(42)23(22)14-41)38-13-25(21)40(4)27(43)28(2,3)16-8-17(29(32,33)34)10-18(9-16)30(35,36)37/h5-11,13,22-23,41H,12,14H2,1-4H3,(H,39,42)
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0.0501n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NK1 receptor expressed in human U20S cells assessed as effect on substance P-induced intracellular calcium l...


Bioorg Med Chem Lett 21: 6899-904 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.116
BindingDB Entry DOI: 10.7270/Q24X592P
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50442585
PNG
(GW823296X | ORVEPITANT)
Show SMILES C[C@@H](N(C)C(=O)N1CC[C@@H](C[C@@H]1c1ccc(F)cc1C)N1CCN2[C@@H](CCC2=O)C1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C31H35F7N4O2/c1-18-12-23(32)4-6-26(18)27-16-24(40-10-11-41-25(17-40)5-7-28(41)43)8-9-42(27)29(44)39(3)19(2)20-13-21(30(33,34)35)15-22(14-20)31(36,37)38/h4,6,12-15,19,24-25,27H,5,7-11,16-17H2,1-3H3/t19-,24+,25+,27-/m1/s1
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0.0631n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]SP from human recombinant NK1 receptor expressed in CHO cells after 40 mins by scintillation counting analysis


Bioorg Med Chem 21: 6264-73 (2013)


Article DOI: 10.1016/j.bmc.2013.09.001
BindingDB Entry DOI: 10.7270/Q2D79CWC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50419337
PNG
(CHEMBL1911968)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CN(C)C(=O)C1CO
Show InChI InChI=1S/C31H30F7N3O3/c1-16-8-20(32)6-7-21(16)22-12-25(23-14-40(4)27(43)24(23)15-42)39-13-26(22)41(5)28(44)29(2,3)17-9-18(30(33,34)35)11-19(10-17)31(36,37)38/h6-13,23-24,42H,14-15H2,1-5H3
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0.0631n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NK1 receptor expressed in human U20S cells assessed as effect on substance P-induced intracellular calcium l...


Bioorg Med Chem Lett 21: 6899-904 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.116
BindingDB Entry DOI: 10.7270/Q24X592P
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50442588
PNG
(CHEMBL2441373)
Show SMILES C[C@@H](N(C)C(=O)N1CC[C@H](C[C@@H]1c1ccc(F)cc1C)N1CCN2[C@@H](CCC2=O)C1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C31H35F7N4O2/c1-18-12-23(32)4-6-26(18)27-16-24(40-10-11-41-25(17-40)5-7-28(41)43)8-9-42(27)29(44)39(3)19(2)20-13-21(30(33,34)35)15-22(14-20)31(36,37)38/h4,6,12-15,19,24-25,27H,5,7-11,16-17H2,1-3H3/t19-,24-,25+,27-/m1/s1
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0.0646n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]SP from human recombinant NK1 receptor expressed in CHO cells after 40 mins by scintillation counting analysis


Bioorg Med Chem 21: 6264-73 (2013)


Article DOI: 10.1016/j.bmc.2013.09.001
BindingDB Entry DOI: 10.7270/Q2D79CWC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50419332
PNG
(CHEMBL1911964)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1NC(=O)CC1CO
Show InChI InChI=1S/C30H28F7N3O3/c1-15-7-20(31)5-6-21(15)22-12-23(26-16(14-41)8-25(42)39-26)38-13-24(22)40(4)27(43)28(2,3)17-9-18(29(32,33)34)11-19(10-17)30(35,36)37/h5-7,9-13,16,26,41H,8,14H2,1-4H3,(H,39,42)
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0.0794n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NK1 receptor expressed in human U20S cells assessed as effect on substance P-induced intracellular calcium l...


Bioorg Med Chem Lett 21: 6899-904 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.116
BindingDB Entry DOI: 10.7270/Q24X592P
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50417977
PNG
(CHEMBL1672044)
Show SMILES CN(C)[C@H]1CCN([C@H](C1)c1ccc(F)cc1C)C(=O)N(C)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C25H28F7N3O/c1-15-9-19(26)5-6-21(15)22-13-20(33(2)3)7-8-35(22)23(36)34(4)14-16-10-17(24(27,28)29)12-18(11-16)25(30,31)32/h5-6,9-12,20,22H,7-8,13-14H2,1-4H3/t20-,22+/m0/s1
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0.0794n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]SP from human NK1 receptor expressed in CHO cells by liquid scintillation counting


J Med Chem 54: 1071-9 (2011)


Article DOI: 10.1021/jm1013264
BindingDB Entry DOI: 10.7270/Q2W66M1X
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50417978
PNG
(CHEMBL1672047)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)N1CC[C@@H](C[C@@H]1c1ccc(F)cc1C)N1CCC1
Show InChI InChI=1S/C26H28F7N3O/c1-16-10-20(27)4-5-22(16)23-14-21(35-7-3-8-35)6-9-36(23)24(37)34(2)15-17-11-18(25(28,29)30)13-19(12-17)26(31,32)33/h4-5,10-13,21,23H,3,6-9,14-15H2,1-2H3/t21-,23+/m0/s1
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0.0813n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]SP from human NK1 receptor expressed in CHO cells by liquid scintillation counting


J Med Chem 54: 1071-9 (2011)


Article DOI: 10.1021/jm1013264
BindingDB Entry DOI: 10.7270/Q2W66M1X
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50419333
PNG
(CHEMBL1911970)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CC(=O)NC1(CO)CO
Show InChI InChI=1S/C31H30F7N3O4/c1-16-7-20(32)5-6-21(16)22-11-24(23-12-26(44)40-29(23,14-42)15-43)39-13-25(22)41(4)27(45)28(2,3)17-8-18(30(33,34)35)10-19(9-17)31(36,37)38/h5-11,13,23,42-43H,12,14-15H2,1-4H3,(H,40,44)
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0.100n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NK1 receptor expressed in human U20S cells assessed as effect on substance P-induced intracellular calcium l...


Bioorg Med Chem Lett 21: 6899-904 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.116
BindingDB Entry DOI: 10.7270/Q24X592P
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50417973
PNG
(CHEMBL1672053)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)N1CC[C@@H](C[C@@H]1c1ccc(F)cc1C)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C29H33F7N4O2/c1-18-12-23(30)4-5-25(18)26-16-24(39-10-8-38(9-11-39)19(2)41)6-7-40(26)27(42)37(3)17-20-13-21(28(31,32)33)15-22(14-20)29(34,35)36/h4-5,12-15,24,26H,6-11,16-17H2,1-3H3/t24-,26+/m0/s1
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0.117n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]SP from human NK1 receptor expressed in CHO cells by liquid scintillation counting


J Med Chem 54: 1071-9 (2011)


Article DOI: 10.1021/jm1013264
BindingDB Entry DOI: 10.7270/Q2W66M1X
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50336575
PNG
(CHEMBL1672054 | cis-(1'-Acetyl-N-{(1R)-1-[3,5-bis(...)
Show SMILES C[C@@H](N(C)C(=O)N1CC[C@@H](C[C@@H]1c1ccc(F)cc1C)N1CCN(CC1)C(C)=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C30H35F7N4O2/c1-18-13-24(31)5-6-26(18)27-17-25(40-11-9-39(10-12-40)20(3)42)7-8-41(27)28(43)38(4)19(2)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37/h5-6,13-16,19,25,27H,7-12,17H2,1-4H3/t19-,25+,27-/m1/s1
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0.126n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]GR205171 from human NK1 receptor in cortex homogenate by liquid scintillation counting


J Med Chem 54: 1071-9 (2011)


Article DOI: 10.1021/jm1013264
BindingDB Entry DOI: 10.7270/Q2W66M1X
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50442589
PNG
(CHEMBL2441371)
Show SMILES C[C@@H](N(C)C(=O)N1CC[C@H](C[C@@H]1c1ccc(F)cc1C)N1CCN2[C@H](CCC2=O)C1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C31H35F7N4O2/c1-18-12-23(32)4-6-26(18)27-16-24(40-10-11-41-25(17-40)5-7-28(41)43)8-9-42(27)29(44)39(3)19(2)20-13-21(30(33,34)35)15-22(14-20)31(36,37)38/h4,6,12-15,19,24-25,27H,5,7-11,16-17H2,1-3H3/t19-,24-,25-,27-/m1/s1
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0.138n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]SP from human recombinant NK1 receptor expressed in CHO cells after 40 mins by scintillation counting analysis


Bioorg Med Chem 21: 6264-73 (2013)


Article DOI: 10.1016/j.bmc.2013.09.001
BindingDB Entry DOI: 10.7270/Q2D79CWC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50417972
PNG
(CHEMBL1672051)
Show SMILES C[C@@H](N(C)C(=O)N1CC[C@@H](C[C@@H]1c1ccc(F)cc1C)N1CCCC1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C28H32F7N3O/c1-17-12-22(29)6-7-24(17)25-16-23(37-9-4-5-10-37)8-11-38(25)26(39)36(3)18(2)19-13-20(27(30,31)32)15-21(14-19)28(33,34)35/h6-7,12-15,18,23,25H,4-5,8-11,16H2,1-3H3/t18-,23+,25-/m1/s1
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0.141n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]SP from human NK1 receptor expressed in CHO cells by liquid scintillation counting


J Med Chem 54: 1071-9 (2011)


Article DOI: 10.1021/jm1013264
BindingDB Entry DOI: 10.7270/Q2W66M1X
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50419334
PNG
(CHEMBL1911965 | CHEMBL1911967)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CNC(=O)C1CO
Show InChI InChI=1S/C30H28F7N3O3/c1-15-7-19(31)5-6-20(15)21-11-24(22-12-39-26(42)23(22)14-41)38-13-25(21)40(4)27(43)28(2,3)16-8-17(29(32,33)34)10-18(9-16)30(35,36)37/h5-11,13,22-23,41H,12,14H2,1-4H3,(H,39,42)
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0.158n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NK1 receptor expressed in human U20S cells assessed as effect on substance P-induced intracellular calcium l...


Bioorg Med Chem Lett 21: 6899-904 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.116
BindingDB Entry DOI: 10.7270/Q24X592P
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50417982
PNG
(CHEMBL1672058)
Show SMILES C[C@@H](N(C)C(=O)N1CC[C@@H](C[C@@H]1c1ccc(F)cc1C)NC1CCC1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C28H32F7N3O/c1-16-11-21(29)7-8-24(16)25-15-23(36-22-5-4-6-22)9-10-38(25)26(39)37(3)17(2)18-12-19(27(30,31)32)14-20(13-18)28(33,34)35/h7-8,11-14,17,22-23,25,36H,4-6,9-10,15H2,1-3H3/t17-,23+,25-/m1/s1
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0.170n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]SP from human NK1 receptor expressed in CHO cells by liquid scintillation counting


J Med Chem 54: 1071-9 (2011)


Article DOI: 10.1021/jm1013264
BindingDB Entry DOI: 10.7270/Q2W66M1X
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50417970
PNG
(CHEMBL1672048)
Show SMILES C[C@@H](N(C)C(=O)N1CC[C@@H](C[C@@H]1c1ccc(F)cc1C)N1CCC1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C27H30F7N3O/c1-16-11-21(28)5-6-23(16)24-15-22(36-8-4-9-36)7-10-37(24)25(38)35(3)17(2)18-12-19(26(29,30)31)14-20(13-18)27(32,33)34/h5-6,11-14,17,22,24H,4,7-10,15H2,1-3H3/t17-,22+,24-/m1/s1
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0.178n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]SP from human NK1 receptor expressed in CHO cells by liquid scintillation counting


J Med Chem 54: 1071-9 (2011)


Article DOI: 10.1021/jm1013264
BindingDB Entry DOI: 10.7270/Q2W66M1X
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50417980
PNG
(CHEMBL1672052)
Show SMILES C[C@@H](N(C)C(=O)N1CC[C@H](C[C@@H]1c1ccc(F)cc1C)N1CCCC1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C28H32F7N3O/c1-17-12-22(29)6-7-24(17)25-16-23(37-9-4-5-10-37)8-11-38(25)26(39)36(3)18(2)19-13-20(27(30,31)32)15-21(14-19)28(33,34)35/h6-7,12-15,18,23,25H,4-5,8-11,16H2,1-3H3/t18-,23-,25-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]SP from human NK1 receptor expressed in CHO cells by liquid scintillation counting


J Med Chem 54: 1071-9 (2011)


Article DOI: 10.1021/jm1013264
BindingDB Entry DOI: 10.7270/Q2W66M1X
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50417974
PNG
(CHEMBL1672056)
Show SMILES CN[C@H]1CCN([C@H](C1)c1ccc(F)cc1C)C(=O)N(C)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C24H26F7N3O/c1-14-8-18(25)4-5-20(14)21-12-19(32-2)6-7-34(21)22(35)33(3)13-15-9-16(23(26,27)28)11-17(10-15)24(29,30)31/h4-5,8-11,19,21,32H,6-7,12-13H2,1-3H3/t19-,21+/m0/s1
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0.200n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]SP from human NK1 receptor expressed in CHO cells by liquid scintillation counting


J Med Chem 54: 1071-9 (2011)


Article DOI: 10.1021/jm1013264
BindingDB Entry DOI: 10.7270/Q2W66M1X
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50442590
PNG
(CHEMBL2441372)
Show SMILES C[C@@H](N(C)C(=O)N1CC[C@@H](C[C@@H]1c1ccc(F)cc1C)N1CCN2[C@H](CCC2=O)C1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C31H35F7N4O2/c1-18-12-23(32)4-6-26(18)27-16-24(40-10-11-41-25(17-40)5-7-28(41)43)8-9-42(27)29(44)39(3)19(2)20-13-21(30(33,34)35)15-22(14-20)31(36,37)38/h4,6,12-15,19,24-25,27H,5,7-11,16-17H2,1-3H3/t19-,24+,25-,27-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]SP from human recombinant NK1 receptor expressed in CHO cells after 40 mins by scintillation counting analysis


Bioorg Med Chem 21: 6264-73 (2013)


Article DOI: 10.1016/j.bmc.2013.09.001
BindingDB Entry DOI: 10.7270/Q2D79CWC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50417976
PNG
(CHEMBL1672059)
Show SMILES COCCN[C@H]1CCN([C@H](C1)c1ccc(F)cc1C)C(=O)N(C)[C@H](C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C27H32F7N3O2/c1-16-11-21(28)5-6-23(16)24-15-22(35-8-10-39-4)7-9-37(24)25(38)36(3)17(2)18-12-19(26(29,30)31)14-20(13-18)27(32,33)34/h5-6,11-14,17,22,24,35H,7-10,15H2,1-4H3/t17-,22+,24-/m1/s1
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0.209n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]SP from human NK1 receptor expressed in CHO cells by liquid scintillation counting


J Med Chem 54: 1071-9 (2011)


Article DOI: 10.1021/jm1013264
BindingDB Entry DOI: 10.7270/Q2W66M1X
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50413891
PNG
(VESTIPITANT)
Show SMILES C[C@@H](N(C)C(=O)N1CCNC[C@@H]1c1ccc(F)cc1C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H24F7N3O/c1-13-8-18(24)4-5-19(13)20-12-31-6-7-33(20)21(34)32(3)14(2)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h4-5,8-11,14,20,31H,6-7,12H2,1-3H3/t14-,20-/m1/s1
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0.224n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]SP from human NK1 receptor expressed in CHO cells by liquid scintillation counting


J Med Chem 54: 1071-9 (2011)


Article DOI: 10.1021/jm1013264
BindingDB Entry DOI: 10.7270/Q2W66M1X
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50413891
PNG
(VESTIPITANT)
Show SMILES C[C@@H](N(C)C(=O)N1CCNC[C@@H]1c1ccc(F)cc1C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H24F7N3O/c1-13-8-18(24)4-5-19(13)20-12-31-6-7-33(20)21(34)32(3)14(2)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h4-5,8-11,14,20,31H,6-7,12H2,1-3H3/t14-,20-/m1/s1
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0.224n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human recombinant NK1 receptor expressed in CHO cells


J Med Chem 52: 3238-47 (2009)


Article DOI: 10.1021/jm900023b
BindingDB Entry DOI: 10.7270/Q2BP0425
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50417968
PNG
(CHEMBL1672045)
Show SMILES C[C@@H](N(C)C(=O)N1CC[C@@H](C[C@@H]1c1ccc(F)cc1C)N(C)C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C26H30F7N3O/c1-15-10-20(27)6-7-22(15)23-14-21(34(3)4)8-9-36(23)24(37)35(5)16(2)17-11-18(25(28,29)30)13-19(12-17)26(31,32)33/h6-7,10-13,16,21,23H,8-9,14H2,1-5H3/t16-,21+,23-/m1/s1
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0.240n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]SP from human NK1 receptor expressed in CHO cells by liquid scintillation counting


J Med Chem 54: 1071-9 (2011)


Article DOI: 10.1021/jm1013264
BindingDB Entry DOI: 10.7270/Q2W66M1X
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50419334
PNG
(CHEMBL1911965 | CHEMBL1911967)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CNC(=O)C1CO
Show InChI InChI=1S/C30H28F7N3O3/c1-15-7-19(31)5-6-20(15)21-11-24(22-12-39-26(42)23(22)14-41)38-13-25(21)40(4)27(43)28(2,3)16-8-17(29(32,33)34)10-18(9-16)30(35,36)37/h5-11,13,22-23,41H,12,14H2,1-4H3,(H,39,42)
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0.251n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NK1 receptor expressed in human U20S cells assessed as effect on substance P-induced intracellular calcium l...


Bioorg Med Chem Lett 21: 6899-904 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.116
BindingDB Entry DOI: 10.7270/Q24X592P
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50419331
PNG
(CHEMBL1911969)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CC(=O)NC1CO
Show InChI InChI=1S/C30H28F7N3O3/c1-15-7-19(31)5-6-20(15)21-11-23(22-12-26(42)39-24(22)14-41)38-13-25(21)40(4)27(43)28(2,3)16-8-17(29(32,33)34)10-18(9-16)30(35,36)37/h5-11,13,22,24,41H,12,14H2,1-4H3,(H,39,42)
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0.251n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NK1 receptor expressed in human U20S cells assessed as effect on substance P-induced intracellular calcium l...


Bioorg Med Chem Lett 21: 6899-904 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.116
BindingDB Entry DOI: 10.7270/Q24X592P
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50413891
PNG
(VESTIPITANT)
Show SMILES C[C@@H](N(C)C(=O)N1CCNC[C@@H]1c1ccc(F)cc1C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H24F7N3O/c1-13-8-18(24)4-5-19(13)20-12-31-6-7-33(20)21(34)32(3)14(2)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h4-5,8-11,14,20,31H,6-7,12H2,1-3H3/t14-,20-/m1/s1
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0.251n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 623-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.078
BindingDB Entry DOI: 10.7270/Q2H1338K
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50419331
PNG
(CHEMBL1911969)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CC(=O)NC1CO
Show InChI InChI=1S/C30H28F7N3O3/c1-15-7-19(31)5-6-20(15)21-11-23(22-12-26(42)39-24(22)14-41)38-13-25(21)40(4)27(43)28(2,3)16-8-17(29(32,33)34)10-18(9-16)30(35,36)37/h5-11,13,22,24,41H,12,14H2,1-4H3,(H,39,42)
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0.251n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NK1 receptor expressed in human U20S cells assessed as effect on substance P-induced intracellular calcium l...


Bioorg Med Chem Lett 21: 6899-904 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.116
BindingDB Entry DOI: 10.7270/Q24X592P
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50419332
PNG
(CHEMBL1911964)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1NC(=O)CC1CO
Show InChI InChI=1S/C30H28F7N3O3/c1-15-7-20(31)5-6-21(15)22-12-23(26-16(14-41)8-25(42)39-26)38-13-24(22)40(4)27(43)28(2,3)17-9-18(29(32,33)34)11-19(10-17)30(35,36)37/h5-7,9-13,16,26,41H,8,14H2,1-4H3,(H,39,42)
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0.251n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NK1 receptor expressed in human U20S cells assessed as effect on substance P-induced intracellular calcium l...


Bioorg Med Chem Lett 21: 6899-904 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.116
BindingDB Entry DOI: 10.7270/Q24X592P
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50417979
PNG
(CHEMBL1672050)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)N1CC[C@@H](C[C@@H]1c1ccc(F)cc1C)N1CCCC1
Show InChI InChI=1S/C27H30F7N3O/c1-17-11-21(28)5-6-23(17)24-15-22(36-8-3-4-9-36)7-10-37(24)25(38)35(2)16-18-12-19(26(29,30)31)14-20(13-18)27(32,33)34/h5-6,11-14,22,24H,3-4,7-10,15-16H2,1-2H3/t22-,24+/m0/s1
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0.275n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]SP from human NK1 receptor expressed in CHO cells by liquid scintillation counting


J Med Chem 54: 1071-9 (2011)


Article DOI: 10.1021/jm1013264
BindingDB Entry DOI: 10.7270/Q2W66M1X
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50419332
PNG
(CHEMBL1911964)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1NC(=O)CC1CO
Show InChI InChI=1S/C30H28F7N3O3/c1-15-7-20(31)5-6-21(15)22-12-23(26-16(14-41)8-25(42)39-26)38-13-24(22)40(4)27(43)28(2,3)17-9-18(29(32,33)34)11-19(10-17)30(35,36)37/h5-7,9-13,16,26,41H,8,14H2,1-4H3,(H,39,42)
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0.316n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NK1 receptor expressed in human U20S cells assessed as effect on substance P-induced intracellular calcium l...


Bioorg Med Chem Lett 21: 6899-904 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.116
BindingDB Entry DOI: 10.7270/Q24X592P
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50417975
PNG
(CHEMBL1672057)
Show SMILES C[C@@H](N(C)C(=O)N1CC[C@@H](C[C@@H]1c1ccc(F)cc1C)NC1CC1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C27H30F7N3O/c1-15-10-20(28)4-7-23(15)24-14-22(35-21-5-6-21)8-9-37(24)25(38)36(3)16(2)17-11-18(26(29,30)31)13-19(12-17)27(32,33)34/h4,7,10-13,16,21-22,24,35H,5-6,8-9,14H2,1-3H3/t16-,22+,24-/m1/s1
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0.324n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]SP from human NK1 receptor expressed in CHO cells by liquid scintillation counting


J Med Chem 54: 1071-9 (2011)


Article DOI: 10.1021/jm1013264
BindingDB Entry DOI: 10.7270/Q2W66M1X
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50336575
PNG
(CHEMBL1672054 | cis-(1'-Acetyl-N-{(1R)-1-[3,5-bis(...)
Show SMILES C[C@@H](N(C)C(=O)N1CC[C@@H](C[C@@H]1c1ccc(F)cc1C)N1CCN(CC1)C(C)=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C30H35F7N4O2/c1-18-13-24(31)5-6-26(18)27-17-25(40-11-9-39(10-12-40)20(3)42)7-8-41(27)28(43)38(4)19(2)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37/h5-6,13-16,19,25,27H,7-12,17H2,1-4H3/t19-,25+,27-/m1/s1
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0.331n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]SP from human NK1 receptor expressed in CHO cells by liquid scintillation counting


J Med Chem 54: 1071-9 (2011)


Article DOI: 10.1021/jm1013264
BindingDB Entry DOI: 10.7270/Q2W66M1X
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50413892
PNG
(CHEMBL490926)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)N1CCNC[C@@H]1c1ccc(F)cc1C
Show InChI InChI=1S/C22H22F7N3O/c1-13-7-17(23)3-4-18(13)19-11-30-5-6-32(19)20(33)31(2)12-14-8-15(21(24,25)26)10-16(9-14)22(27,28)29/h3-4,7-10,19,30H,5-6,11-12H2,1-2H3/t19-/m1/s1
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0.427n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human recombinant NK1 receptor expressed in CHO cells


J Med Chem 52: 3238-47 (2009)


Article DOI: 10.1021/jm900023b
BindingDB Entry DOI: 10.7270/Q2BP0425
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50417981
PNG
(CHEMBL1672055)
Show SMILES C[C@@H](N(C)C(=O)N1CC[C@H](C[C@@H]1c1ccc(F)cc1C)N1CCN(CC1)C(C)=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C30H35F7N4O2/c1-18-13-24(31)5-6-26(18)27-17-25(40-11-9-39(10-12-40)20(3)42)7-8-41(27)28(43)38(4)19(2)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37/h5-6,13-16,19,25,27H,7-12,17H2,1-4H3/t19-,25-,27-/m1/s1
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0.437n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]SP from human NK1 receptor expressed in CHO cells by liquid scintillation counting


J Med Chem 54: 1071-9 (2011)


Article DOI: 10.1021/jm1013264
BindingDB Entry DOI: 10.7270/Q2W66M1X
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50419332
PNG
(CHEMBL1911964)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1NC(=O)CC1CO
Show InChI InChI=1S/C30H28F7N3O3/c1-15-7-20(31)5-6-21(15)22-12-23(26-16(14-41)8-25(42)39-26)38-13-24(22)40(4)27(43)28(2,3)17-9-18(29(32,33)34)11-19(10-17)30(35,36)37/h5-7,9-13,16,26,41H,8,14H2,1-4H3,(H,39,42)
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0.501n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NK1 receptor expressed in human U20S cells assessed as effect on substance P-induced intracellular calcium l...


Bioorg Med Chem Lett 21: 6899-904 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.116
BindingDB Entry DOI: 10.7270/Q24X592P
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50415264
PNG
(CHEMBL591074)
Show SMILES Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N1CCC=CC1c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C25H24F7N3O/c1-15-10-19(26)5-6-20(15)22-14-33-7-9-35(22)23(36)34-8-3-2-4-21(34)16-11-17(24(27,28)29)13-18(12-16)25(30,31)32/h2,4-6,10-13,21-22,33H,3,7-9,14H2,1H3/t21?,22-/m1/s1
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0.501n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 623-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.078
BindingDB Entry DOI: 10.7270/Q2H1338K
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50415267
PNG
(CHEMBL589371)
Show SMILES CN(C(=O)N1CCNC[C@@H]1c1ccc(F)cc1C)C1(CC1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C24H24F7N3O/c1-14-9-18(25)3-4-19(14)20-13-32-7-8-34(20)21(35)33(2)22(5-6-22)15-10-16(23(26,27)28)12-17(11-15)24(29,30)31/h3-4,9-12,20,32H,5-8,13H2,1-2H3/t20-/m1/s1
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0.501n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 623-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.078
BindingDB Entry DOI: 10.7270/Q2H1338K
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50413890
PNG
(CHEMBL492117 | TCMDC-138495)
Show SMILES C[C@H](N(C)C(=O)N1CCNC[C@@H]1c1ccc(F)cc1C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H24F7N3O/c1-13-8-18(24)4-5-19(13)20-12-31-6-7-33(20)21(34)32(3)14(2)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h4-5,8-11,14,20,31H,6-7,12H2,1-3H3/t14-,20+/m0/s1
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0.537n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human recombinant NK1 receptor expressed in CHO cells


J Med Chem 52: 3238-47 (2009)


Article DOI: 10.1021/jm900023b
BindingDB Entry DOI: 10.7270/Q2BP0425
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50417971
PNG
(CHEMBL1672049)
Show SMILES C[C@@H](N(C)C(=O)N1CC[C@H](C[C@@H]1c1ccc(F)cc1C)N1CCC1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C27H30F7N3O/c1-16-11-21(28)5-6-23(16)24-15-22(36-8-4-9-36)7-10-37(24)25(38)35(3)17(2)18-12-19(26(29,30)31)14-20(13-18)27(32,33)34/h5-6,11-14,17,22,24H,4,7-10,15H2,1-3H3/t17-,22-,24-/m1/s1
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0.646n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]SP from human NK1 receptor expressed in CHO cells by liquid scintillation counting


J Med Chem 54: 1071-9 (2011)


Article DOI: 10.1021/jm1013264
BindingDB Entry DOI: 10.7270/Q2W66M1X
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50415266
PNG
(CHEMBL591076)
Show SMILES Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N1CCCNC1c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C24H25F7N4O/c1-14-9-18(25)3-4-19(14)20-13-32-6-8-34(20)22(36)35-7-2-5-33-21(35)15-10-16(23(26,27)28)12-17(11-15)24(29,30)31/h3-4,9-12,20-21,32-33H,2,5-8,13H2,1H3/t20-,21?/m1/s1
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0.794n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 623-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.078
BindingDB Entry DOI: 10.7270/Q2H1338K
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50417969
PNG
(CHEMBL1672046)
Show SMILES C[C@@H](N(C)C(=O)N1CC[C@H](C[C@@H]1c1ccc(F)cc1C)N(C)C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C26H30F7N3O/c1-15-10-20(27)6-7-22(15)23-14-21(34(3)4)8-9-36(23)24(37)35(5)16(2)17-11-18(25(28,29)30)13-19(12-17)26(31,32)33/h6-7,10-13,16,21,23H,8-9,14H2,1-5H3/t16-,21-,23-/m1/s1
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0.933n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]SP from human NK1 receptor expressed in CHO cells by liquid scintillation counting


J Med Chem 54: 1071-9 (2011)


Article DOI: 10.1021/jm1013264
BindingDB Entry DOI: 10.7270/Q2W66M1X
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50419337
PNG
(CHEMBL1911968)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CN(C)C(=O)C1CO
Show InChI InChI=1S/C31H30F7N3O3/c1-16-8-20(32)6-7-21(16)22-12-25(23-14-40(4)27(43)24(23)15-42)39-13-26(22)41(5)28(44)29(2,3)17-9-18(30(33,34)35)11-19(10-17)31(36,37)38/h6-13,23-24,42H,14-15H2,1-5H3
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1n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NK3 receptor expressed in human U20S cells assessed as effect on NKB-induced intracellular calcium level by ...


Bioorg Med Chem Lett 21: 6899-904 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.116
BindingDB Entry DOI: 10.7270/Q24X592P
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50415265
PNG
(CHEMBL591075)
Show SMILES Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N1CCCCC1c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C25H26F7N3O/c1-15-10-19(26)5-6-20(15)22-14-33-7-9-35(22)23(36)34-8-3-2-4-21(34)16-11-17(24(27,28)29)13-18(12-16)25(30,31)32/h5-6,10-13,21-22,33H,2-4,7-9,14H2,1H3/t21?,22-/m1/s1
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1.26n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 623-7 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.078
BindingDB Entry DOI: 10.7270/Q2H1338K
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50413892
PNG
(CHEMBL490926)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)N1CCNC[C@@H]1c1ccc(F)cc1C
Show InChI InChI=1S/C22H22F7N3O/c1-13-7-17(23)3-4-18(13)19-11-30-5-6-32(19)20(33)31(2)12-14-8-15(21(24,25)26)10-16(9-14)22(27,28)29/h3-4,7-10,19,30H,5-6,11-12H2,1-2H3/t19-/m1/s1
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1.29n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human recombinant NK1 receptor expressed in CHO cells


J Med Chem 52: 3238-47 (2009)


Article DOI: 10.1021/jm900023b
BindingDB Entry DOI: 10.7270/Q2BP0425
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50419334
PNG
(CHEMBL1911965 | CHEMBL1911967)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CNC(=O)C1CO
Show InChI InChI=1S/C30H28F7N3O3/c1-15-7-19(31)5-6-20(15)21-11-24(22-12-39-26(42)23(22)14-41)38-13-25(21)40(4)27(43)28(2,3)16-8-17(29(32,33)34)10-18(9-16)30(35,36)37/h5-11,13,22-23,41H,12,14H2,1-4H3,(H,39,42)
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1.58n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NK3 receptor expressed in human U20S cells assessed as effect on NKB-induced intracellular calcium level by ...


Bioorg Med Chem Lett 21: 6899-904 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.116
BindingDB Entry DOI: 10.7270/Q24X592P
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50419331
PNG
(CHEMBL1911969)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CC(=O)NC1CO
Show InChI InChI=1S/C30H28F7N3O3/c1-15-7-19(31)5-6-20(15)21-11-23(22-12-26(42)39-24(22)14-41)38-13-25(21)40(4)27(43)28(2,3)16-8-17(29(32,33)34)10-18(9-16)30(35,36)37/h5-11,13,22,24,41H,12,14H2,1-4H3,(H,39,42)
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2n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NK3 receptor expressed in human U20S cells assessed as effect on NKB-induced intracellular calcium level by ...


Bioorg Med Chem Lett 21: 6899-904 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.116
BindingDB Entry DOI: 10.7270/Q24X592P
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (human))
BDBM50413888
PNG
(CHEMBL523156)
Show SMILES C[C@H](N(C)C(=O)N1CCNC[C@H]1c1ccc(F)cc1C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H24F7N3O/c1-13-8-18(24)4-5-19(13)20-12-31-6-7-33(20)21(34)32(3)14(2)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h4-5,8-11,14,20,31H,6-7,12H2,1-3H3/t14-,20-/m0/s1
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3.72n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human recombinant NK1 receptor expressed in CHO cells


J Med Chem 52: 3238-47 (2009)


Article DOI: 10.1021/jm900023b
BindingDB Entry DOI: 10.7270/Q2BP0425
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50419333
PNG
(CHEMBL1911970)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CC(=O)NC1(CO)CO
Show InChI InChI=1S/C31H30F7N3O4/c1-16-7-20(32)5-6-21(16)22-11-24(23-12-26(44)40-29(23,14-42)15-43)39-13-25(22)41(4)27(45)28(2,3)17-8-18(30(33,34)35)10-19(9-17)31(36,37)38/h5-11,13,23,42-43H,12,14-15H2,1-4H3,(H,40,44)
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5.01n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NK3 receptor expressed in human U20S cells assessed as effect on NKB-induced intracellular calcium level by ...


Bioorg Med Chem Lett 21: 6899-904 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.116
BindingDB Entry DOI: 10.7270/Q24X592P
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50419332
PNG
(CHEMBL1911964)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1NC(=O)CC1CO
Show InChI InChI=1S/C30H28F7N3O3/c1-15-7-20(31)5-6-21(15)22-12-23(26-16(14-41)8-25(42)39-26)38-13-24(22)40(4)27(43)28(2,3)17-9-18(29(32,33)34)11-19(10-17)30(35,36)37/h5-7,9-13,16,26,41H,8,14H2,1-4H3,(H,39,42)
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5.01n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant NK3 receptor expressed in human U20S cells assessed as effect on NKB-induced intracellular calcium level by ...


Bioorg Med Chem Lett 21: 6899-904 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.116
BindingDB Entry DOI: 10.7270/Q24X592P
More data for this
Ligand-Target Pair
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