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Compile Data Set for Download or QSAR

Found 188 hits with Last Name = 'townson' and Initial = 'k'   
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))
BDBM50313628
PNG
((6R,7S,7aS)-6-((R)-1-(3,5-bis(trifluoromethyl)phen...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H](CC(C)(O)C2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C24H22F7NO3/c1-12(14-7-15(23(26,27)28)9-16(8-14)24(29,30)31)35-19-11-32-18(10-22(2,34)21(32)33)20(19)13-3-5-17(25)6-4-13/h3-9,12,18-20,34H,10-11H2,1-2H3/t12-,18+,19+,20+,22?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 2007-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.065
BindingDB Entry DOI: 10.7270/Q23X86SP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50313629
PNG
((6R,7S,7aS)-6-((R)-1-(3,5-bis(trifluoromethyl)phen...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H](CC(C2=O)n2cnnc2)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C25H21F7N4O2/c1-13(15-6-16(24(27,28)29)8-17(7-15)25(30,31)32)38-21-10-36-19(22(21)14-2-4-18(26)5-3-14)9-20(23(36)37)35-11-33-34-12-35/h2-8,11-13,19-22H,9-10H2,1H3/t13-,19+,20?,21+,22+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 2007-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.065
BindingDB Entry DOI: 10.7270/Q23X86SP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50234162
PNG
((6R,7S,7aS)-6-((R)-1-(3,5-bis(trifluoromethyl)phen...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H](CCC2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H20F7NO2/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)33-19-11-31-18(6-7-20(31)32)21(19)13-2-4-17(24)5-3-13/h2-5,8-10,12,18-19,21H,6-7,11H2,1H3/t12-,18+,19+,21+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 5925-32 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.058
BindingDB Entry DOI: 10.7270/Q2668DFC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50313630
PNG
((6R,7S,7aS)-2-((1H-pyrazol-5-yl)methylamino)-6-((R...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H](CC(NCc3ccn[nH]3)C2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C27H25F7N4O2/c1-14(16-8-17(26(29,30)31)10-18(9-16)27(32,33)34)40-23-13-38-22(24(23)15-2-4-19(28)5-3-15)11-21(25(38)39)35-12-20-6-7-36-37-20/h2-10,14,21-24,35H,11-13H2,1H3,(H,36,37)/t14-,21?,22+,23+,24+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 2007-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.065
BindingDB Entry DOI: 10.7270/Q23X86SP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50313627
PNG
((6R,7S,7aS)-2-amino-6-((R)-1-(3,5-bis(trifluoromet...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H](CC(N)C2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C23H21F7N2O2/c1-11(13-6-14(22(25,26)27)8-15(7-13)23(28,29)30)34-19-10-32-18(9-17(31)21(32)33)20(19)12-2-4-16(24)5-3-12/h2-8,11,17-20H,9-10,31H2,1H3/t11-,17?,18+,19+,20+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 5925-32 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.058
BindingDB Entry DOI: 10.7270/Q2668DFC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50313627
PNG
((6R,7S,7aS)-2-amino-6-((R)-1-(3,5-bis(trifluoromet...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H](CC(N)C2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C23H21F7N2O2/c1-11(13-6-14(22(25,26)27)8-15(7-13)23(28,29)30)34-19-10-32-18(9-17(31)21(32)33)20(19)12-2-4-16(24)5-3-12/h2-8,11,17-20H,9-10,31H2,1H3/t11-,17?,18+,19+,20+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 2007-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.065
BindingDB Entry DOI: 10.7270/Q23X86SP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50313620
PNG
((6R,7S,7aR)-6-((R)-1-(3,5-bis(trifluoromethyl)phen...)
Show SMILES C[C@@H](O[C@H]1CN2[C@H]([C@@H]1c1ccc(F)cc1)C(C)(O)CC2=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C24H22F7NO3/c1-12(14-7-15(23(26,27)28)9-16(8-14)24(29,30)31)35-18-11-32-19(33)10-22(2,34)21(32)20(18)13-3-5-17(25)6-4-13/h3-9,12,18,20-21,34H,10-11H2,1-2H3/t12-,18+,20-,21-,22?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 2007-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.065
BindingDB Entry DOI: 10.7270/Q23X86SP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50234162
PNG
((6R,7S,7aS)-6-((R)-1-(3,5-bis(trifluoromethyl)phen...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H](CCC2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H20F7NO2/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)33-19-11-31-18(6-7-20(31)32)21(19)13-2-4-17(24)5-3-13/h2-5,8-10,12,18-19,21H,6-7,11H2,1H3/t12-,18+,19+,21+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 2007-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.065
BindingDB Entry DOI: 10.7270/Q23X86SP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50327374
PNG
((1S,2R,5aS,7S,8aR,8bS)-2-((R)-1-(3,5-bis(trifluoro...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H]([C@@H]3C[C@H](O)C[C@@H]3C2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C26H24F7NO3/c1-12(14-6-15(25(28,29)30)8-16(7-14)26(31,32)33)37-21-11-34-23(19-9-18(35)10-20(19)24(34)36)22(21)13-2-4-17(27)5-3-13/h2-8,12,18-23,35H,9-11H2,1H3/t12-,18+,19-,20+,21+,22-,23+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 5925-32 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.058
BindingDB Entry DOI: 10.7270/Q2668DFC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50234162
PNG
((6R,7S,7aS)-6-((R)-1-(3,5-bis(trifluoromethyl)phen...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H](CCC2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H20F7NO2/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)33-19-11-31-18(6-7-20(31)32)21(19)13-2-4-17(24)5-3-13/h2-5,8-10,12,18-19,21H,6-7,11H2,1H3/t12-,18+,19+,21+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-703606 from human NK1 expressed in CHO cells


Bioorg Med Chem 16: 2156-70 (2008)


Article DOI: 10.1016/j.bmc.2007.11.081
BindingDB Entry DOI: 10.7270/Q2BK1D6M
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50372480
PNG
(CHEMBL270090)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H](CNC2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H19F7N2O2/c1-11(13-6-14(21(24,25)26)8-15(7-13)22(27,28)29)33-18-10-31-17(9-30-20(31)32)19(18)12-2-4-16(23)5-3-12/h2-8,11,17-19H,9-10H2,1H3,(H,30,32)/t11-,17+,18+,19+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-703606 from human NK1 expressed in CHO cells


Bioorg Med Chem 16: 2156-70 (2008)


Article DOI: 10.1016/j.bmc.2007.11.081
BindingDB Entry DOI: 10.7270/Q2BK1D6M
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50327384
PNG
((1S,2R,5aS,7S,8aR,8bS)-2-((R)-1-(3,5-bis(trifluoro...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H]([C@@H]3C[C@](C)(O)C[C@@H]3C2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C27H26F7NO3/c1-13(15-7-16(26(29,30)31)9-17(8-15)27(32,33)34)38-21-12-35-23(22(21)14-3-5-18(28)6-4-14)19-10-25(2,37)11-20(19)24(35)36/h3-9,13,19-23,37H,10-12H2,1-2H3/t13-,19-,20+,21+,22-,23+,25+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 5925-32 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.058
BindingDB Entry DOI: 10.7270/Q2668DFC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50327383
PNG
((1S,2R,5aS,7R,8aR,8bS)-2-((R)-1-(3,5-bis(trifluoro...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H]([C@@H]3C[C@@](C)(O)C[C@@H]3C2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C27H26F7NO3/c1-13(15-7-16(26(29,30)31)9-17(8-15)27(32,33)34)38-21-12-35-23(22(21)14-3-5-18(28)6-4-14)19-10-25(2,37)11-20(19)24(35)36/h3-9,13,19-23,37H,10-12H2,1-2H3/t13-,19-,20+,21+,22-,23+,25-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 5925-32 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.058
BindingDB Entry DOI: 10.7270/Q2668DFC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50313629
PNG
((6R,7S,7aS)-6-((R)-1-(3,5-bis(trifluoromethyl)phen...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H](CC(C2=O)n2cnnc2)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C25H21F7N4O2/c1-13(15-6-16(24(27,28)29)8-17(7-15)25(30,31)32)38-21-10-36-19(22(21)14-2-4-18(26)5-3-14)9-20(23(36)37)35-11-33-34-12-35/h2-8,11-13,19-22H,9-10H2,1H3/t13-,19+,20?,21+,22+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 2007-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.065
BindingDB Entry DOI: 10.7270/Q23X86SP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50313620
PNG
((6R,7S,7aR)-6-((R)-1-(3,5-bis(trifluoromethyl)phen...)
Show SMILES C[C@@H](O[C@H]1CN2[C@H]([C@@H]1c1ccc(F)cc1)C(C)(O)CC2=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C24H22F7NO3/c1-12(14-7-15(23(26,27)28)9-16(8-14)24(29,30)31)35-18-11-32-19(33)10-22(2,34)21(32)20(18)13-3-5-17(25)6-4-13/h3-9,12,18,20-21,34H,10-11H2,1-2H3/t12-,18+,20-,21-,22?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 2007-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.065
BindingDB Entry DOI: 10.7270/Q23X86SP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50313632
PNG
((6R,7S,7aR)-6-((R)-1-(3,5-bis(trifluoromethyl)phen...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H](C(O)CC2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C23H20F7NO3/c1-11(13-6-14(22(25,26)27)8-15(7-13)23(28,29)30)34-18-10-31-19(33)9-17(32)21(31)20(18)12-2-4-16(24)5-3-12/h2-8,11,17-18,20-21,32H,9-10H2,1H3/t11-,17?,18+,20-,21+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 2007-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.065
BindingDB Entry DOI: 10.7270/Q23X86SP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50313622
PNG
((6R,7S,7aR)-6-((R)-1-(3,5-bis(trifluoromethyl)phen...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H](C(CC2=O)n2cnnc2)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C25H21F7N4O2/c1-13(15-6-16(24(27,28)29)8-17(7-15)25(30,31)32)38-20-10-36-21(37)9-19(35-11-33-34-12-35)23(36)22(20)14-2-4-18(26)5-3-14/h2-8,11-13,19-20,22-23H,9-10H2,1H3/t13-,19?,20+,22-,23+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 2007-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.065
BindingDB Entry DOI: 10.7270/Q23X86SP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50313626
PNG
((6R,7S,7aS)-6-((R)-1-(3,5-bis(trifluoromethyl)phen...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H](CC(O)C2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C23H20F7NO3/c1-11(13-6-14(22(25,26)27)8-15(7-13)23(28,29)30)34-19-10-31-17(9-18(32)21(31)33)20(19)12-2-4-16(24)5-3-12/h2-8,11,17-20,32H,9-10H2,1H3/t11-,17+,18?,19+,20+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 2007-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.065
BindingDB Entry DOI: 10.7270/Q23X86SP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50327375
PNG
((1S,2R,5aS,7R,8aR,8bS)-2-((R)-1-(3,5-bis(trifluoro...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H]([C@@H]3C[C@@H](O)C[C@@H]3C2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C26H24F7NO3/c1-12(14-6-15(25(28,29)30)8-16(7-14)26(31,32)33)37-21-11-34-23(19-9-18(35)10-20(19)24(34)36)22(21)13-2-4-17(27)5-3-13/h2-8,12,18-23,35H,9-11H2,1H3/t12-,18-,19-,20+,21+,22-,23+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 5925-32 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.058
BindingDB Entry DOI: 10.7270/Q2668DFC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50313624
PNG
((6R,7S,7aR)-1-amino-6-((R)-1-(3,5-bis(trifluoromet...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H](C(N)CC2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C23H21F7N2O2/c1-11(13-6-14(22(25,26)27)8-15(7-13)23(28,29)30)34-18-10-32-19(33)9-17(31)21(32)20(18)12-2-4-16(24)5-3-12/h2-8,11,17-18,20-21H,9-10,31H2,1H3/t11-,17?,18+,20-,21+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 2007-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.065
BindingDB Entry DOI: 10.7270/Q23X86SP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50313621
PNG
((6R,7S,7aR)-1-amino-6-((R)-1-(3,5-bis(trifluoromet...)
Show SMILES C[C@@H](O[C@H]1CN2[C@H]([C@@H]1c1ccc(F)cc1)C(C)(N)CC2=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C24H23F7N2O2/c1-12(14-7-15(23(26,27)28)9-16(8-14)24(29,30)31)35-18-11-33-19(34)10-22(2,32)21(33)20(18)13-3-5-17(25)6-4-13/h3-9,12,18,20-21H,10-11,32H2,1-2H3/t12-,18+,20-,21-,22?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 2007-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.065
BindingDB Entry DOI: 10.7270/Q23X86SP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50313632
PNG
((6R,7S,7aR)-6-((R)-1-(3,5-bis(trifluoromethyl)phen...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H](C(O)CC2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C23H20F7NO3/c1-11(13-6-14(22(25,26)27)8-15(7-13)23(28,29)30)34-18-10-31-19(33)9-17(32)21(31)20(18)12-2-4-16(24)5-3-12/h2-8,11,17-18,20-21,32H,9-10H2,1H3/t11-,17?,18+,20-,21+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 2007-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.065
BindingDB Entry DOI: 10.7270/Q23X86SP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50313628
PNG
((6R,7S,7aS)-6-((R)-1-(3,5-bis(trifluoromethyl)phen...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H](CC(C)(O)C2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C24H22F7NO3/c1-12(14-7-15(23(26,27)28)9-16(8-14)24(29,30)31)35-19-11-32-18(10-22(2,34)21(32)33)20(19)13-3-5-17(25)6-4-13/h3-9,12,18-20,34H,10-11H2,1-2H3/t12-,18+,19+,20+,22?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 2007-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.065
BindingDB Entry DOI: 10.7270/Q23X86SP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50313624
PNG
((6R,7S,7aR)-1-amino-6-((R)-1-(3,5-bis(trifluoromet...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H](C(N)CC2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C23H21F7N2O2/c1-11(13-6-14(22(25,26)27)8-15(7-13)23(28,29)30)34-18-10-32-19(33)9-17(31)21(32)20(18)12-2-4-16(24)5-3-12/h2-8,11,17-18,20-21H,9-10,31H2,1H3/t11-,17?,18+,20-,21+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 2007-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.065
BindingDB Entry DOI: 10.7270/Q23X86SP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50313624
PNG
((6R,7S,7aR)-1-amino-6-((R)-1-(3,5-bis(trifluoromet...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H](C(N)CC2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C23H21F7N2O2/c1-11(13-6-14(22(25,26)27)8-15(7-13)23(28,29)30)34-18-10-32-19(33)9-17(31)21(32)20(18)12-2-4-16(24)5-3-12/h2-8,11,17-18,20-21H,9-10,31H2,1H3/t11-,17?,18+,20-,21+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 5925-32 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.058
BindingDB Entry DOI: 10.7270/Q2668DFC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50327382
PNG
((7R,8S,8aS)-7-((R)-1-(3,5-bis(trifluoromethyl)phen...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H](C3CN(CC3C2=O)C2=CC(=O)CC2)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r,t:16|
Show InChI InChI=1S/C30H27F7N2O3/c1-15(17-8-18(29(32,33)34)10-19(9-17)30(35,36)37)42-25-14-39-27(26(25)16-2-4-20(31)5-3-16)23-12-38(13-24(23)28(39)41)21-6-7-22(40)11-21/h2-5,8-11,15,23-27H,6-7,12-14H2,1H3/t15-,23?,24?,25+,26-,27+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 5925-32 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.058
BindingDB Entry DOI: 10.7270/Q2668DFC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50327389
PNG
((1S,2R,5aS,7S,8aR,8bS)-7-amino-2-((R)-1-(3,5-bis(t...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H]([C@@H]3C[C@H](N)C[C@@H]3C2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C26H25F7N2O2/c1-12(14-6-15(25(28,29)30)8-16(7-14)26(31,32)33)37-21-11-35-23(19-9-18(34)10-20(19)24(35)36)22(21)13-2-4-17(27)5-3-13/h2-8,12,18-23H,9-11,34H2,1H3/t12-,18+,19-,20+,21+,22-,23+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 5925-32 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.058
BindingDB Entry DOI: 10.7270/Q2668DFC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50327388
PNG
((1S,2R,5aS,7R,8aR,8bS)-7-amino-2-((R)-1-(3,5-bis(t...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H]([C@@H]3C[C@@H](N)C[C@@H]3C2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C26H25F7N2O2/c1-12(14-6-15(25(28,29)30)8-16(7-14)26(31,32)33)37-21-11-35-23(19-9-18(34)10-20(19)24(35)36)22(21)13-2-4-17(27)5-3-13/h2-8,12,18-23H,9-11,34H2,1H3/t12-,18-,19-,20+,21+,22-,23+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 5925-32 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.058
BindingDB Entry DOI: 10.7270/Q2668DFC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50313624
PNG
((6R,7S,7aR)-1-amino-6-((R)-1-(3,5-bis(trifluoromet...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H](C(N)CC2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C23H21F7N2O2/c1-11(13-6-14(22(25,26)27)8-15(7-13)23(28,29)30)34-18-10-32-19(33)9-17(31)21(32)20(18)12-2-4-16(24)5-3-12/h2-8,11,17-18,20-21H,9-10,31H2,1H3/t11-,17?,18+,20-,21+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 2007-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.065
BindingDB Entry DOI: 10.7270/Q23X86SP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50313623
PNG
((6R,7S,7aR)-1-((1H-pyrazol-5-yl)methylamino)-6-((R...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H](C(CC2=O)NCc2ccn[nH]2)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C27H25F7N4O2/c1-14(16-8-17(26(29,30)31)10-18(9-16)27(32,33)34)40-22-13-38-23(39)11-21(35-12-20-6-7-36-37-20)25(38)24(22)15-2-4-19(28)5-3-15/h2-10,14,21-22,24-25,35H,11-13H2,1H3,(H,36,37)/t14-,21?,22+,24-,25+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 2007-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.065
BindingDB Entry DOI: 10.7270/Q23X86SP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50313631
PNG
((6R,7S,7aS)-6-((R)-1-(3,5-bis(trifluoromethyl)phen...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H](CC(NCc3[nH]nnc3CN(C)C)C2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C29H31F7N6O2/c1-15(17-8-18(28(31,32)33)10-19(9-17)29(34,35)36)44-25-14-42-24(26(25)16-4-6-20(30)7-5-16)11-21(27(42)43)37-12-22-23(13-41(2)3)39-40-38-22/h4-10,15,21,24-26,37H,11-14H2,1-3H3,(H,38,39,40)/t15-,21?,24+,25+,26+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 2007-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.065
BindingDB Entry DOI: 10.7270/Q23X86SP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50372485
PNG
(CHEMBL409520)
Show SMILES C[C@@H](O[C@H]1CN2[C@H](COC2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H18F7NO3/c1-11(13-6-14(21(24,25)26)8-15(7-13)22(27,28)29)33-18-9-30-17(10-32-20(30)31)19(18)12-2-4-16(23)5-3-12/h2-8,11,17-19H,9-10H2,1H3/t11-,17-,18+,19+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-703606 from human NK1 expressed in CHO cells


Bioorg Med Chem 16: 2156-70 (2008)


Article DOI: 10.1016/j.bmc.2007.11.081
BindingDB Entry DOI: 10.7270/Q2BK1D6M
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50313626
PNG
((6R,7S,7aS)-6-((R)-1-(3,5-bis(trifluoromethyl)phen...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H](CC(O)C2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C23H20F7NO3/c1-11(13-6-14(22(25,26)27)8-15(7-13)23(28,29)30)34-19-10-31-17(9-18(32)21(31)33)20(19)12-2-4-16(24)5-3-12/h2-8,11,17-20,32H,9-10H2,1H3/t11-,17+,18?,19+,20+/m1/s1
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n/an/a 0.140n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 2007-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.065
BindingDB Entry DOI: 10.7270/Q23X86SP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50327378
PNG
((1S,2R,5aS,7R,8aR,8bS)-7-(benzylamino)-2-((R)-1-(3...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H]([C@@H]3C[C@H](C[C@@H]3C2=O)NCc2ccccc2)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C33H31F7N2O2/c1-18(21-11-22(32(35,36)37)13-23(12-21)33(38,39)40)44-28-17-42-30(29(28)20-7-9-24(34)10-8-20)26-14-25(15-27(26)31(42)43)41-16-19-5-3-2-4-6-19/h2-13,18,25-30,41H,14-17H2,1H3/t18-,25-,26-,27+,28+,29-,30+/m1/s1
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n/an/a 0.140n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 5925-32 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.058
BindingDB Entry DOI: 10.7270/Q2668DFC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50327377
PNG
((1S,2R,5aR,7S,8aS,8bS)-7-(benzylamino)-2-((R)-1-(3...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H]([C@H]3C[C@@H](C[C@H]3C2=O)NCc2ccccc2)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C33H31F7N2O2/c1-18(21-11-22(32(35,36)37)13-23(12-21)33(38,39)40)44-28-17-42-30(29(28)20-7-9-24(34)10-8-20)26-14-25(15-27(26)31(42)43)41-16-19-5-3-2-4-6-19/h2-13,18,25-30,41H,14-17H2,1H3/t18-,25+,26+,27-,28+,29-,30+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 5925-32 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.058
BindingDB Entry DOI: 10.7270/Q2668DFC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50327386
PNG
((1S,2R,5aS,7S,8aR,8bS)-2-((R)-1-(3,5-bis(trifluoro...)
Show SMILES CC[C@]1(O)C[C@@H]2[C@H](C1)C(=O)N1C[C@H](O[C@H](C)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@H]([C@H]21)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C28H28F7NO3/c1-3-26(38)11-20-21(12-26)25(37)36-13-22(23(24(20)36)15-4-6-19(29)7-5-15)39-14(2)16-8-17(27(30,31)32)10-18(9-16)28(33,34)35/h4-10,14,20-24,38H,3,11-13H2,1-2H3/t14-,20-,21+,22+,23-,24+,26+/m1/s1
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n/an/a 0.160n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 5925-32 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.058
BindingDB Entry DOI: 10.7270/Q2668DFC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50327382
PNG
((7R,8S,8aS)-7-((R)-1-(3,5-bis(trifluoromethyl)phen...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H](C3CN(CC3C2=O)C2=CC(=O)CC2)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r,t:16|
Show InChI InChI=1S/C30H27F7N2O3/c1-15(17-8-18(29(32,33)34)10-19(9-17)30(35,36)37)42-25-14-39-27(26(25)16-2-4-20(31)5-3-16)23-12-38(13-24(23)28(39)41)21-6-7-22(40)11-21/h2-5,8-11,15,23-27H,6-7,12-14H2,1H3/t15-,23?,24?,25+,26-,27+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 5925-32 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.058
BindingDB Entry DOI: 10.7270/Q2668DFC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50327379
PNG
((1S,2R,5aS,7S,8aR,8bS)-7-(benzylamino)-2-((R)-1-(3...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H]([C@@H]3C[C@@H](C[C@@H]3C2=O)NCc2ccccc2)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C33H31F7N2O2/c1-18(21-11-22(32(35,36)37)13-23(12-21)33(38,39)40)44-28-17-42-30(29(28)20-7-9-24(34)10-8-20)26-14-25(15-27(26)31(42)43)41-16-19-5-3-2-4-6-19/h2-13,18,25-30,41H,14-17H2,1H3/t18-,25+,26-,27+,28+,29-,30+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 5925-32 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.058
BindingDB Entry DOI: 10.7270/Q2668DFC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50327385
PNG
((1S,2R,5aS,7R,8aR,8bS)-2-((R)-1-(3,5-bis(trifluoro...)
Show SMILES CC[C@@]1(O)C[C@@H]2[C@H](C1)C(=O)N1C[C@H](O[C@H](C)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@H]([C@H]21)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C28H28F7NO3/c1-3-26(38)11-20-21(12-26)25(37)36-13-22(23(24(20)36)15-4-6-19(29)7-5-15)39-14(2)16-8-17(27(30,31)32)10-18(9-16)28(33,34)35/h4-10,14,20-24,38H,3,11-13H2,1-2H3/t14-,20-,21+,22+,23-,24+,26-/m1/s1
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n/an/a 0.210n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 5925-32 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.058
BindingDB Entry DOI: 10.7270/Q2668DFC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50372486
PNG
(CHEMBL272569)
Show SMILES C[C@@H](O[C@H]1CN2[C@H](COC2=O)[C@@H]1c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H19F6NO3/c1-12(14-7-15(21(23,24)25)9-16(8-14)22(26,27)28)32-18-10-29-17(11-31-20(29)30)19(18)13-5-3-2-4-6-13/h2-9,12,17-19H,10-11H2,1H3/t12-,17-,18+,19+/m1/s1
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n/an/a 0.270n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-703606 from human NK1 expressed in CHO cells


Bioorg Med Chem 16: 2156-70 (2008)


Article DOI: 10.1016/j.bmc.2007.11.081
BindingDB Entry DOI: 10.7270/Q2BK1D6M
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50313627
PNG
((6R,7S,7aS)-2-amino-6-((R)-1-(3,5-bis(trifluoromet...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H](CC(N)C2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C23H21F7N2O2/c1-11(13-6-14(22(25,26)27)8-15(7-13)23(28,29)30)34-19-10-32-18(9-17(31)21(32)33)20(19)12-2-4-16(24)5-3-12/h2-8,11,17-20H,9-10,31H2,1H3/t11-,17?,18+,19+,20+/m1/s1
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n/an/a 0.270n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 2007-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.065
BindingDB Entry DOI: 10.7270/Q23X86SP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50372479
PNG
(CHEMBL259251)
Show SMILES C[C@@H](O[C@H]1CN([C@@H](CO)[C@@H]1c1ccc(F)cc1)C(=O)OC(C)(C)C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C26H28F7NO4/c1-14(16-9-17(25(28,29)30)11-18(10-16)26(31,32)33)37-21-12-34(23(36)38-24(2,3)4)20(13-35)22(21)15-5-7-19(27)8-6-15/h5-11,14,20-22,35H,12-13H2,1-4H3/t14-,20+,21+,22+/m1/s1
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n/an/a 0.280n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-703606 from human NK1 expressed in CHO cells


Bioorg Med Chem 16: 2156-70 (2008)


Article DOI: 10.1016/j.bmc.2007.11.081
BindingDB Entry DOI: 10.7270/Q2BK1D6M
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50313625
PNG
(1-((2R,3S,4R)-4-((R)-1-(3,5-bis(trifluoromethyl)ph...)
Show SMILES C[C@@H](O[C@H]1CN([C@@H](CO)[C@@H]1c1ccc(F)cc1)C(C)=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C23H22F7NO3/c1-12(15-7-16(22(25,26)27)9-17(8-15)23(28,29)30)34-20-10-31(13(2)33)19(11-32)21(20)14-3-5-18(24)6-4-14/h3-9,12,19-21,32H,10-11H2,1-2H3/t12-,19+,20+,21+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 2007-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.065
BindingDB Entry DOI: 10.7270/Q23X86SP
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50327381
PNG
((7R,8S,8aS)-7-((R)-1-(3,5-bis(trifluoromethyl)phen...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H](C3CNCC3C2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C25H23F7N2O2/c1-12(14-6-15(24(27,28)29)8-16(7-14)25(30,31)32)36-20-11-34-22(18-9-33-10-19(18)23(34)35)21(20)13-2-4-17(26)5-3-13/h2-8,12,18-22,33H,9-11H2,1H3/t12-,18?,19?,20+,21-,22+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 5925-32 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.058
BindingDB Entry DOI: 10.7270/Q2668DFC
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50232731
PNG
(2-{3'-[6-(1-methanesulfonyl-1-methyl-ethyl)-quinol...)
Show SMILES CC(C)(c1cc(-c2cccc(c2)-c2ccc(cc2)C2CC2C(O)=O)c2ncccc2c1)S(C)(=O)=O |w:18.19,20.23|
Show InChI InChI=1S/C29H27NO4S/c1-29(2,35(3,33)34)23-15-22-8-5-13-30-27(22)25(16-23)21-7-4-6-20(14-21)18-9-11-19(12-10-18)24-17-26(24)28(31)32/h4-16,24,26H,17H2,1-3H3,(H,31,32)
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n/an/a 0.320n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of PDE4B


Bioorg Med Chem Lett 20: 6387-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.087
BindingDB Entry DOI: 10.7270/Q2QJ7HPG
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50232731
PNG
(2-{3'-[6-(1-methanesulfonyl-1-methyl-ethyl)-quinol...)
Show SMILES CC(C)(c1cc(-c2cccc(c2)-c2ccc(cc2)C2CC2C(O)=O)c2ncccc2c1)S(C)(=O)=O |w:18.19,20.23|
Show InChI InChI=1S/C29H27NO4S/c1-29(2,35(3,33)34)23-15-22-8-5-13-30-27(22)25(16-23)21-7-4-6-20(14-21)18-9-11-19(12-10-18)24-17-26(24)28(31)32/h4-16,24,26H,17H2,1-3H3,(H,31,32)
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n/an/a 0.320n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of PDE4D


Bioorg Med Chem Lett 20: 6387-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.087
BindingDB Entry DOI: 10.7270/Q2QJ7HPG
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A


(Homo sapiens (Human))
BDBM50232731
PNG
(2-{3'-[6-(1-methanesulfonyl-1-methyl-ethyl)-quinol...)
Show SMILES CC(C)(c1cc(-c2cccc(c2)-c2ccc(cc2)C2CC2C(O)=O)c2ncccc2c1)S(C)(=O)=O |w:18.19,20.23|
Show InChI InChI=1S/C29H27NO4S/c1-29(2,35(3,33)34)23-15-22-8-5-13-30-27(22)25(16-23)21-7-4-6-20(14-21)18-9-11-19(12-10-18)24-17-26(24)28(31)32/h4-16,24,26H,17H2,1-3H3,(H,31,32)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of PDE4A


Bioorg Med Chem Lett 20: 6387-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.087
BindingDB Entry DOI: 10.7270/Q2QJ7HPG
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50372483
PNG
(CHEMBL272469)
Show SMILES C[C@@H](O[C@H]1[C@@H]2COC(=O)N2C[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H18F7NO3/c1-11(13-6-14(21(24,25)26)8-15(7-13)22(27,28)29)33-19-17(12-2-4-16(23)5-3-12)9-30-18(19)10-32-20(30)31/h2-8,11,17-19H,9-10H2,1H3/t11-,17-,18+,19-/m1/s1
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n/an/a 0.330n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-703606 from human NK1 expressed in CHO cells


Bioorg Med Chem 16: 2156-70 (2008)


Article DOI: 10.1016/j.bmc.2007.11.081
BindingDB Entry DOI: 10.7270/Q2BK1D6M
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50347344
PNG
(CHEMBL1801156)
Show SMILES OC(=O)C1CC1c1ccc(cc1)-c1cccc(c1)-n1cc(C(=O)NCC2CC2)c(=O)c2cccnc12
Show InChI InChI=1S/C29H25N3O4/c33-26-22-5-2-12-30-27(22)32(16-25(26)28(34)31-15-17-6-7-17)21-4-1-3-20(13-21)18-8-10-19(11-9-18)23-14-24(23)29(35)36/h1-5,8-13,16-17,23-24H,6-7,14-15H2,(H,31,34)(H,35,36)
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PubMed
n/an/a 0.350n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of PDE4B


Bioorg Med Chem Lett 20: 6387-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.087
BindingDB Entry DOI: 10.7270/Q2QJ7HPG
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4D


(Homo sapiens (Human))
BDBM50347344
PNG
(CHEMBL1801156)
Show SMILES OC(=O)C1CC1c1ccc(cc1)-c1cccc(c1)-n1cc(C(=O)NCC2CC2)c(=O)c2cccnc12
Show InChI InChI=1S/C29H25N3O4/c33-26-22-5-2-12-30-27(22)32(16-25(26)28(34)31-15-17-6-7-17)21-4-1-3-20(13-21)18-8-10-19(11-9-18)23-14-24(23)29(35)36/h1-5,8-13,16-17,23-24H,6-7,14-15H2,(H,31,34)(H,35,36)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
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antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 0.350n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of PDE4D


Bioorg Med Chem Lett 20: 6387-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.087
BindingDB Entry DOI: 10.7270/Q2QJ7HPG
More data for this
Ligand-Target Pair
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