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Compile Data Set for Download or QSAR

Found 1466 hits with Last Name = 'di fabio' and Initial = 'r'   
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
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50417035
PNG
(CHEMBL1257993)
Show SMILES Fc1ccccc1-c1cnc(NC[C@H]2CC[C@@]3(CN(C(=O)O3)c3ccccn3)CC2)cn1 |r,wU:13.13,wD:16.22,(15.52,-7.53,;14.76,-6.18,;13.23,-6.17,;12.47,-4.82,;13.26,-3.49,;14.8,-3.52,;15.55,-4.86,;17.09,-4.88,;17.88,-3.56,;19.42,-3.58,;20.17,-4.93,;21.71,-4.96,;22.45,-6.3,;23.99,-6.33,;24.79,-5.01,;26.33,-5.03,;27.07,-6.38,;28.2,-5.34,;29.54,-6.12,;29.22,-7.62,;30.25,-8.77,;27.69,-7.78,;30.95,-5.5,;32.19,-6.4,;33.6,-5.78,;33.76,-4.25,;32.51,-3.34,;31.11,-3.97,;26.27,-7.7,;24.74,-7.67,;19.38,-6.25,;17.85,-6.23,)|
Show InChI InChI=1S/C24H24FN5O2/c25-19-6-2-1-5-18(19)20-14-29-21(15-27-20)28-13-17-8-10-24(11-9-17)16-30(23(31)32-24)22-7-3-4-12-26-22/h1-7,12,14-15,17H,8-11,13,16H2,(H,28,29)/t17-,24-
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0.0251n/an/an/an/an/an/an/an/a



GlaxoSmithKline SpA

Curated by ChEMBL


Assay Description
Antagonist activity at human NPY Y5 receptor


Bioorg Med Chem Lett 20: 6103-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.041
BindingDB Entry DOI: 10.7270/Q2JM2BWB
More data for this
Ligand-Target Pair
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 |r|
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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0.0316n/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
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50417033
PNG
(CHEMBL1258111)
Show SMILES Fc1ccccc1-n1ccc(NC[C@H]2CC[C@@]3(CN(C(=O)O3)c3ccccn3)CC2)n1 |r,wU:13.13,wD:16.22,(15.91,-.57,;14.51,.08,;13.26,-.81,;11.85,-.16,;11.72,1.37,;12.98,2.26,;14.38,1.6,;15.63,2.49,;15.65,4.03,;17.12,4.48,;18.01,3.23,;19.55,3.2,;20.3,1.86,;21.84,1.83,;22.63,3.15,;24.17,3.13,;24.91,1.78,;26.05,2.82,;27.39,2.04,;27.06,.54,;28.09,-.61,;25.53,.38,;28.79,2.66,;30.04,1.75,;31.44,2.38,;31.61,3.91,;30.35,4.82,;28.95,4.19,;24.12,.46,;22.59,.49,;17.08,1.99,)|
Show InChI InChI=1S/C23H24FN5O2/c24-18-5-1-2-6-19(18)29-14-10-20(27-29)26-15-17-8-11-23(12-9-17)16-28(22(30)31-23)21-7-3-4-13-25-21/h1-7,10,13-14,17H,8-9,11-12,15-16H2,(H,26,27)/t17-,23-
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0.0316n/an/an/an/an/an/an/an/a



GlaxoSmithKline SpA

Curated by ChEMBL


Assay Description
Antagonist activity at human NPY Y5 receptor


Bioorg Med Chem Lett 20: 6103-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.041
BindingDB Entry DOI: 10.7270/Q2JM2BWB
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50417056
PNG
(CHEMBL1258225)
Show SMILES Fc1ccccc1-n1cc(NC[C@H]2CC[C@@]3(CN(C(=O)O3)c3cncnc3)CC2)cn1 |r,wU:12.12,wD:15.21,(-5.79,-9.02,;-7.19,-8.37,;-8.44,-9.26,;-9.85,-8.61,;-9.98,-7.07,;-8.73,-6.19,;-7.33,-6.84,;-6.08,-5.96,;-4.62,-6.46,;-3.69,-5.22,;-2.15,-5.25,;-1.4,-6.59,;.14,-6.62,;.94,-5.3,;2.48,-5.31,;3.21,-6.67,;4.35,-5.63,;5.69,-6.41,;5.37,-7.91,;6.4,-9.06,;3.84,-8.08,;7.1,-5.79,;8.34,-6.69,;9.75,-6.07,;9.91,-4.54,;8.66,-3.63,;7.26,-4.26,;2.42,-7.99,;.89,-7.96,;-4.58,-3.96,;-6.05,-4.42,)|
Show InChI InChI=1S/C22H23FN6O2/c23-19-3-1-2-4-20(19)29-13-17(10-27-29)26-9-16-5-7-22(8-6-16)14-28(21(30)31-22)18-11-24-15-25-12-18/h1-4,10-13,15-16,26H,5-9,14H2/t16-,22-
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0.0398n/an/an/an/an/an/an/an/a



GlaxoSmithKline SpA

Curated by ChEMBL


Assay Description
Antagonist activity at human NPY Y5 receptor


Bioorg Med Chem Lett 20: 6103-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.041
BindingDB Entry DOI: 10.7270/Q2JM2BWB
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
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50417045
PNG
(CHEMBL1258341)
Show SMILES Fc1ccccc1-n1cc(NC[C@H]2CC[C@@]3(CN(C(=O)O3)c3cnccn3)CC2)cn1 |r,wU:12.12,wD:15.21,(-6.54,-17.19,;-7.94,-16.54,;-9.19,-17.43,;-10.59,-16.78,;-10.73,-15.24,;-9.48,-14.36,;-8.08,-15.01,;-6.82,-14.13,;-5.37,-14.63,;-4.44,-13.39,;-2.9,-13.41,;-2.15,-14.76,;-.61,-14.79,;.19,-13.47,;1.73,-13.48,;2.46,-14.84,;3.6,-13.8,;4.94,-14.58,;4.62,-16.08,;5.64,-17.23,;3.09,-16.24,;6.35,-13.96,;7.58,-14.86,;8.99,-14.24,;9.15,-12.71,;7.91,-11.8,;6.5,-12.43,;1.67,-16.16,;.14,-16.13,;-5.33,-12.13,;-6.8,-12.59,)|
Show InChI InChI=1S/C22H23FN6O2/c23-18-3-1-2-4-19(18)29-14-17(12-27-29)26-11-16-5-7-22(8-6-16)15-28(21(30)31-22)20-13-24-9-10-25-20/h1-4,9-10,12-14,16,26H,5-8,11,15H2/t16-,22-
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0.0631n/an/an/an/an/an/an/an/a



GlaxoSmithKline SpA

Curated by ChEMBL


Assay Description
Antagonist activity at human NPY Y5 receptor


Bioorg Med Chem Lett 20: 6103-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.041
BindingDB Entry DOI: 10.7270/Q2JM2BWB
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50417051
PNG
(CHEMBL1258787)
Show SMILES Cc1ccccc1-c1ccc(NC[C@H]2CC[C@@]3(CN(C(=O)O3)c3cccnn3)CC2)nn1 |r,wU:13.13,wD:16.22,(17.45,-6.84,;16.7,-5.5,;15.16,-5.48,;14.41,-4.13,;15.2,-2.81,;16.74,-2.83,;17.48,-4.18,;19.03,-4.2,;19.78,-5.55,;21.32,-5.57,;22.1,-4.25,;23.64,-4.27,;24.39,-5.62,;25.93,-5.64,;26.72,-4.32,;28.26,-4.34,;29,-5.69,;30.14,-4.66,;31.48,-5.43,;31.16,-6.94,;32.19,-8.08,;29.62,-7.1,;32.88,-4.81,;34.13,-5.72,;35.54,-5.1,;35.7,-3.56,;34.44,-2.66,;33.04,-3.29,;28.21,-7.01,;26.68,-6.98,;21.36,-2.9,;19.82,-2.87,)|
Show InChI InChI=1S/C24H26N6O2/c1-17-5-2-3-6-19(17)20-8-9-21(28-27-20)25-15-18-10-12-24(13-11-18)16-30(23(31)32-24)22-7-4-14-26-29-22/h2-9,14,18H,10-13,15-16H2,1H3,(H,25,28)/t18-,24-
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0.0631n/an/an/an/an/an/an/an/a



GlaxoSmithKline SpA

Curated by ChEMBL


Assay Description
Antagonist activity at human NPY Y5 receptor


Bioorg Med Chem Lett 20: 6103-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.041
BindingDB Entry DOI: 10.7270/Q2JM2BWB
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 |r|
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
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50417036
PNG
(CHEMBL1257992)
Show SMILES Fc1ccccc1-c1ccc(NC[C@H]2CC[C@@]3(CN(C(=O)O3)c3ccccn3)CC2)nn1 |r,wU:13.13,wD:16.22,(-7.93,-14.34,;-8.69,-13,;-10.22,-12.98,;-10.98,-11.63,;-10.19,-10.31,;-8.65,-10.33,;-7.9,-11.68,;-6.36,-11.69,;-5.6,-13.04,;-4.07,-13.06,;-3.28,-11.75,;-1.74,-11.77,;-1,-13.12,;.54,-13.14,;1.34,-11.82,;2.88,-11.84,;3.62,-13.19,;4.75,-12.16,;6.09,-12.93,;5.77,-14.44,;6.8,-15.58,;4.24,-14.6,;7.5,-12.31,;8.74,-13.22,;10.15,-12.59,;10.31,-11.06,;9.06,-10.15,;7.66,-10.78,;2.82,-14.51,;1.29,-14.48,;-4.03,-10.4,;-5.57,-10.37,)|
Show InChI InChI=1S/C24H24FN5O2/c25-19-6-2-1-5-18(19)20-8-9-21(29-28-20)27-15-17-10-12-24(13-11-17)16-30(23(31)32-24)22-7-3-4-14-26-22/h1-9,14,17H,10-13,15-16H2,(H,27,29)/t17-,24-
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0.0631n/an/an/an/an/an/an/an/a



GlaxoSmithKline SpA

Curated by ChEMBL


Assay Description
Antagonist activity at human NPY Y5 receptor


Bioorg Med Chem Lett 20: 6103-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.041
BindingDB Entry DOI: 10.7270/Q2JM2BWB
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 |r|
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
Orexin receptor type 2 (OX2)


(Rattus norvegicus (Rat))
BDBM50417257
PNG
(SB-649868)
Show SMILES Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3occc23)c(s1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)11-9-17)26(32)30-13-3-2-5-19(30)15-28-25(31)21-6-4-7-22-20(21)12-14-33-22/h4,6-12,14,19H,2-3,5,13,15H2,1H3,(H,28,31)/t19-/m0/s1
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0.0776n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicine Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant rat OX2R expressed in CHO cells by FLIPR calcium based functional assay


Bioorg Med Chem Lett 21: 5562-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.086
BindingDB Entry DOI: 10.7270/Q29K4CGM
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50417032
PNG
(CHEMBL1258110)
Show SMILES O=C1O[C@@]2(CN1c1ccccn1)CC[C@H](CNc1nc(cs1)-c1ccccn1)CC2 |r,wU:14.16,wD:3.2,(5.76,.15,;4.73,1.3,;3.2,1.14,;2.57,2.54,;3.71,3.58,;5.05,2.8,;6.45,3.43,;7.7,2.52,;9.11,3.14,;9.27,4.67,;8.02,5.58,;6.61,4.95,;1.83,3.89,;.29,3.91,;-.5,2.59,;-2.04,2.62,;-2.79,3.96,;-4.33,3.99,;-5.25,2.75,;-6.71,3.25,;-6.69,4.79,;-5.21,5.24,;-7.96,2.37,;-7.82,.84,;-9.08,-.05,;-10.48,.6,;-10.62,2.14,;-9.36,3.02,;.25,1.25,;1.78,1.22,)|
Show InChI InChI=1S/C22H23N5O2S/c28-21-27(19-6-2-4-12-24-19)15-22(29-21)9-7-16(8-10-22)13-25-20-26-18(14-30-20)17-5-1-3-11-23-17/h1-6,11-12,14,16H,7-10,13,15H2,(H,25,26)/t16-,22-
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0.0794n/an/an/an/an/an/an/an/a



GlaxoSmithKline SpA

Curated by ChEMBL


Assay Description
Antagonist activity at human NPY Y5 receptor


Bioorg Med Chem Lett 20: 6103-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.041
BindingDB Entry DOI: 10.7270/Q2JM2BWB
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 |r|
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 |r|
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
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50417046
PNG
(CHEMBL1258453)
Show SMILES Fc1ccccc1-n1cc(NC[C@H]2CC[C@@]3(CN(C(=O)O3)c3cccnn3)CC2)cn1 |r,wU:12.12,wD:15.21,(16.1,-16.72,;14.7,-16.07,;13.45,-16.97,;12.04,-16.31,;11.91,-14.78,;13.16,-13.9,;14.56,-14.55,;15.81,-13.67,;17.27,-14.16,;18.2,-12.92,;19.74,-12.95,;20.49,-14.3,;22.03,-14.32,;22.82,-13,;24.36,-13.02,;25.1,-14.37,;26.24,-13.33,;27.58,-14.11,;27.26,-15.62,;28.28,-16.76,;25.73,-15.78,;28.99,-13.49,;30.23,-14.4,;31.63,-13.78,;31.8,-12.24,;30.55,-11.33,;29.15,-11.97,;24.31,-15.69,;22.78,-15.66,;17.31,-11.67,;15.84,-12.13,)|
Show InChI InChI=1S/C22H23FN6O2/c23-18-4-1-2-5-19(18)29-14-17(13-26-29)24-12-16-7-9-22(10-8-16)15-28(21(30)31-22)20-6-3-11-25-27-20/h1-6,11,13-14,16,24H,7-10,12,15H2/t16-,22-
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0.100n/an/an/an/an/an/an/an/a



GlaxoSmithKline SpA

Curated by ChEMBL


Assay Description
Antagonist activity at human NPY Y5 receptor


Bioorg Med Chem Lett 20: 6103-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.041
BindingDB Entry DOI: 10.7270/Q2JM2BWB
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50417050
PNG
(CHEMBL1258674)
Show SMILES Fc1cc(F)cc(c1)-c1ccc(NC[C@H]2CC[C@@]3(CN(C(=O)O3)c3cccnn3)CC2)nn1 |r,wU:14.14,wD:17.23,(-9.07,-1.62,;-8.32,-2.96,;-9.11,-4.29,;-8.36,-5.64,;-9.14,-6.96,;-6.82,-5.65,;-6.04,-4.34,;-6.78,-2.99,;-4.49,-4.35,;-3.74,-5.7,;-2.2,-5.72,;-1.42,-4.4,;.12,-4.43,;.87,-5.77,;2.41,-5.8,;3.2,-4.48,;4.74,-4.5,;5.48,-5.85,;6.62,-4.81,;7.96,-5.59,;7.64,-7.09,;8.67,-8.24,;6.1,-7.25,;9.36,-4.97,;10.61,-5.88,;12.02,-5.25,;12.18,-3.72,;10.92,-2.81,;9.52,-3.44,;4.69,-7.17,;3.16,-7.14,;-2.16,-3.06,;-3.7,-3.03,)|
Show InChI InChI=1S/C23H22F2N6O2/c24-17-10-16(11-18(25)12-17)19-3-4-20(29-28-19)26-13-15-5-7-23(8-6-15)14-31(22(32)33-23)21-2-1-9-27-30-21/h1-4,9-12,15H,5-8,13-14H2,(H,26,29)/t15-,23-
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0.100n/an/an/an/an/an/an/an/a



GlaxoSmithKline SpA

Curated by ChEMBL


Assay Description
Antagonist activity at human NPY Y5 receptor


Bioorg Med Chem Lett 20: 6103-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.041
BindingDB Entry DOI: 10.7270/Q2JM2BWB
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50417042
PNG
(CHEMBL1257636)
Show SMILES Fc1ccccc1-n1cc(NC[C@H]2CC[C@@]3(CN(C(=O)O3)c3cccnc3)CC2)cn1 |r,wU:12.12,wD:15.21,(-7.01,-.66,;-8.41,-.01,;-9.65,-.9,;-11.06,-.25,;-11.21,1.29,;-9.94,2.17,;-8.54,1.52,;-7.29,2.4,;-5.83,1.9,;-4.9,3.14,;-3.36,3.12,;-2.62,1.77,;-1.08,1.74,;-.28,3.07,;1.26,3.05,;2,1.7,;3.14,2.73,;4.48,1.96,;4.16,.45,;5.18,-.7,;2.62,.29,;5.88,2.57,;7.12,1.67,;8.53,2.29,;8.69,3.82,;7.44,4.73,;6.04,4.1,;1.21,.37,;-.33,.41,;-5.79,4.4,;-7.27,3.94,)|
Show InChI InChI=1S/C23H24FN5O2/c24-20-5-1-2-6-21(20)29-15-18(13-27-29)26-12-17-7-9-23(10-8-17)16-28(22(30)31-23)19-4-3-11-25-14-19/h1-6,11,13-15,17,26H,7-10,12,16H2/t17-,23-
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0.100n/an/an/an/an/an/an/an/a



GlaxoSmithKline SpA

Curated by ChEMBL


Assay Description
Antagonist activity at human NPY Y5 receptor


Bioorg Med Chem Lett 20: 6103-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.041
BindingDB Entry DOI: 10.7270/Q2JM2BWB
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50417044
PNG
(CHEMBL1258340)
Show SMILES Fc1ccccc1-n1cc(NC[C@H]2CC[C@@]3(CN(C(=O)O3)c3cccnc3F)CC2)cn1 |r,wU:12.12,wD:15.21,(17.14,-9.3,;15.74,-8.65,;14.5,-9.54,;13.09,-8.89,;12.95,-7.35,;14.21,-6.47,;15.61,-7.12,;16.86,-6.24,;18.32,-6.74,;19.25,-5.5,;20.79,-5.52,;21.54,-6.87,;23.08,-6.9,;23.87,-5.57,;25.41,-5.59,;26.15,-6.95,;27.29,-5.92,;28.63,-6.69,;28.31,-8.19,;29.34,-9.34,;26.78,-8.35,;30.04,-6.07,;31.28,-6.97,;32.69,-6.35,;32.85,-4.82,;31.6,-3.91,;30.2,-4.54,;28.95,-3.63,;25.36,-8.27,;23.83,-8.24,;18.36,-4.24,;16.89,-4.7,)|
Show InChI InChI=1S/C23H23F2N5O2/c24-18-4-1-2-5-19(18)30-14-17(13-28-30)27-12-16-7-9-23(10-8-16)15-29(22(31)32-23)20-6-3-11-26-21(20)25/h1-6,11,13-14,16,27H,7-10,12,15H2/t16-,23-
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0.100n/an/an/an/an/an/an/an/a



GlaxoSmithKline SpA

Curated by ChEMBL


Assay Description
Antagonist activity at human NPY Y5 receptor


Bioorg Med Chem Lett 20: 6103-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.041
BindingDB Entry DOI: 10.7270/Q2JM2BWB
More data for this
Ligand-Target Pair
Orexin receptor type 1 (OX1)


(Rattus norvegicus (Rat))
BDBM50417257
PNG
(SB-649868)
Show SMILES Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3occc23)c(s1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)11-9-17)26(32)30-13-3-2-5-19(30)15-28-25(31)21-6-4-7-22-20(21)12-14-33-22/h4,6-12,14,19H,2-3,5,13,15H2,1H3,(H,28,31)/t19-/m0/s1
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0.117n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicine Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant rat OX1R expressed in CHO cells by FLIPR calcium based functional assay


Bioorg Med Chem Lett 21: 5562-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.086
BindingDB Entry DOI: 10.7270/Q29K4CGM
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 |r|
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 |r|
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
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50417041
PNG
(CHEMBL1257637)
Show SMILES O=C1O[C@@]2(CN1c1ccccn1)CC[C@H](CNc1ccc(cn1)-c1nccs1)CC2 |r,wU:14.16,wD:3.2,(30.13,-31.33,;29.1,-30.19,;27.57,-30.35,;26.95,-28.94,;28.09,-27.91,;29.43,-28.68,;30.83,-28.06,;32.08,-28.97,;33.48,-28.34,;33.65,-26.81,;32.39,-25.9,;30.99,-26.53,;26.21,-27.59,;24.67,-27.57,;23.88,-28.89,;22.34,-28.87,;21.59,-27.52,;20.05,-27.5,;19.26,-28.81,;17.73,-28.79,;16.97,-27.44,;17.77,-26.12,;19.3,-26.15,;15.43,-27.43,;14.51,-28.66,;13.05,-28.17,;13.06,-26.63,;14.53,-26.17,;24.62,-30.23,;26.16,-30.26,)|
Show InChI InChI=1S/C22H23N5O2S/c28-21-27(19-3-1-2-10-23-19)15-22(29-21)8-6-16(7-9-22)13-25-18-5-4-17(14-26-18)20-24-11-12-30-20/h1-5,10-12,14,16H,6-9,13,15H2,(H,25,26)/t16-,22-
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0.126n/an/an/an/an/an/an/an/a



GlaxoSmithKline SpA

Curated by ChEMBL


Assay Description
Antagonist activity at human NPY Y5 receptor


Bioorg Med Chem Lett 20: 6103-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.041
BindingDB Entry DOI: 10.7270/Q2JM2BWB
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50419142
PNG
(CHEMBL1830963)
Show SMILES Fc1ccc(cc1)C(=O)NC[C@@H]1CCCCN1C(=O)c1ccccc1-c1ccccc1 |r|
Show InChI InChI=1S/C26H25FN2O2/c27-21-15-13-20(14-16-21)25(30)28-18-22-10-6-7-17-29(22)26(31)24-12-5-4-11-23(24)19-8-2-1-3-9-19/h1-5,8-9,11-16,22H,6-7,10,17-18H2,(H,28,30)/t22-/m0/s1
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0.126n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicine Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human OX1R expressed in CHO cells by FLIPR calcium based functional assay


Bioorg Med Chem Lett 21: 5562-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.086
BindingDB Entry DOI: 10.7270/Q29K4CGM
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus (rat))
BDBM50308250
PNG
((1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(ethoxymethyl)...)
Show SMILES CCOC[C@@H]1[C@H]2CNC[C@@]12c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C14H17Cl2NO/c1-2-18-7-11-10-6-17-8-14(10,11)9-3-4-12(15)13(16)5-9/h3-5,10-11,17H,2,6-8H2,1H3/t10-,11-,14+/m1/s1
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0.135n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicine Research Centre

Curated by ChEMBL


Assay Description
Displacement of [N-methyl-3H]nisoxetine from rat hippocampus NET by filtration binding assay


J Med Chem 53: 2534-51 (2010)


Article DOI: 10.1021/jm901818u
BindingDB Entry DOI: 10.7270/Q2ST7PX2
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 |r|
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 |r|
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
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50417054
PNG
(CHEMBL1258673)
Show SMILES Fc1ccccc1-c1ccc(NC[C@H]2CC[C@@]3(CN(C(=O)O3)c3cccnn3)CC2)nn1 |r,wU:13.13,wD:16.22,(14.72,.44,;13.96,1.78,;12.43,1.8,;11.67,3.15,;12.46,4.47,;14,4.45,;14.75,3.1,;16.29,3.08,;17.04,1.73,;18.58,1.71,;19.36,3.03,;20.9,3.01,;21.65,1.66,;23.19,1.64,;23.99,2.96,;25.53,2.94,;26.26,1.59,;27.4,2.62,;28.74,1.85,;28.42,.34,;29.45,-.8,;26.89,.18,;30.15,2.47,;31.39,1.56,;32.8,2.18,;32.96,3.72,;31.71,4.62,;30.31,3.99,;25.47,.27,;23.94,.3,;18.62,4.38,;17.08,4.41,)|
Show InChI InChI=1S/C23H23FN6O2/c24-18-5-2-1-4-17(18)19-7-8-20(28-27-19)25-14-16-9-11-23(12-10-16)15-30(22(31)32-23)21-6-3-13-26-29-21/h1-8,13,16H,9-12,14-15H2,(H,25,28)/t16-,23-
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0.158n/an/an/an/an/an/an/an/a



GlaxoSmithKline SpA

Curated by ChEMBL


Assay Description
Antagonist activity at human NPY Y5 receptor


Bioorg Med Chem Lett 20: 6103-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.041
BindingDB Entry DOI: 10.7270/Q2JM2BWB
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50419136
PNG
(CHEMBL1830961)
Show SMILES Fc1ccc(OCC[C@@H]2CCCCN2C(=O)c2ccccc2-c2ccccc2)c(F)c1 |r|
Show InChI InChI=1S/C26H25F2NO2/c27-20-13-14-25(24(28)18-20)31-17-15-21-10-6-7-16-29(21)26(30)23-12-5-4-11-22(23)19-8-2-1-3-9-19/h1-5,8-9,11-14,18,21H,6-7,10,15-17H2/t21-/m0/s1
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0.158n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicine Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human OX1R expressed in CHO cells by FLIPR calcium based functional assay


Bioorg Med Chem Lett 21: 5562-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.086
BindingDB Entry DOI: 10.7270/Q29K4CGM
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50417040
PNG
(CHEMBL1257760)
Show SMILES O=C1O[C@@]2(CN1c1ccccn1)CC[C@H](CNc1ccc(cn1)-c1ncccn1)CC2 |r,wU:14.16,wD:3.2,(7.1,-28.95,;6.07,-27.81,;4.54,-27.97,;3.92,-26.56,;5.06,-25.53,;6.4,-26.3,;7.8,-25.68,;9.05,-26.59,;10.45,-25.96,;10.62,-24.43,;9.36,-23.52,;7.96,-24.15,;3.18,-25.21,;1.64,-25.19,;.85,-26.51,;-.69,-26.49,;-1.44,-25.14,;-2.98,-25.12,;-3.77,-26.43,;-5.3,-26.41,;-6.06,-25.06,;-5.26,-23.74,;-3.73,-23.77,;-7.6,-25.05,;-8.35,-23.7,;-9.89,-23.68,;-10.68,-25,;-9.92,-26.35,;-8.38,-26.37,;1.59,-27.85,;3.13,-27.88,)|
Show InChI InChI=1S/C23H24N6O2/c30-22-29(20-4-1-2-11-24-20)16-23(31-22)9-7-17(8-10-23)14-27-19-6-5-18(15-28-19)21-25-12-3-13-26-21/h1-6,11-13,15,17H,7-10,14,16H2,(H,27,28)/t17-,23-
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0.158n/an/an/an/an/an/an/an/a



GlaxoSmithKline SpA

Curated by ChEMBL


Assay Description
Antagonist activity at human NPY Y5 receptor


Bioorg Med Chem Lett 20: 6103-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.041
BindingDB Entry DOI: 10.7270/Q2JM2BWB
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50417039
PNG
(CHEMBL1257761)
Show SMILES O=C1O[C@@]2(CN1c1ccccn1)CC[C@H](CNc1ccc(OC3CCC3)cn1)CC2 |r,wU:14.16,wD:3.2,(29.67,-25.14,;28.64,-23.99,;27.1,-24.16,;26.48,-22.75,;27.62,-21.72,;28.96,-22.49,;30.36,-21.87,;31.61,-22.78,;33.02,-22.15,;33.18,-20.62,;31.92,-19.71,;30.52,-20.34,;25.74,-21.4,;24.2,-21.38,;23.41,-22.7,;21.87,-22.68,;21.12,-21.33,;19.58,-21.3,;18.8,-22.62,;17.26,-22.6,;16.51,-21.25,;14.96,-21.24,;14.22,-19.89,;14.64,-18.41,;13.16,-17.99,;12.74,-19.47,;17.3,-19.93,;18.84,-19.96,;24.16,-24.04,;25.69,-24.07,)|
Show InChI InChI=1S/C23H28N4O3/c28-22-27(21-6-1-2-13-24-21)16-23(30-22)11-9-17(10-12-23)14-25-20-8-7-19(15-26-20)29-18-4-3-5-18/h1-2,6-8,13,15,17-18H,3-5,9-12,14,16H2,(H,25,26)/t17-,23-
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0.158n/an/an/an/an/an/an/an/a



GlaxoSmithKline SpA

Curated by ChEMBL


Assay Description
Antagonist activity at human NPY Y5 receptor


Bioorg Med Chem Lett 20: 6103-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.041
BindingDB Entry DOI: 10.7270/Q2JM2BWB
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50417390
PNG
(CHEMBL1289154)
Show SMILES FC(F)(F)Oc1ccc2nc([nH]c2c1)N1CCC2(CN(C(=O)O2)c2ccccc2)CC1
Show InChI InChI=1S/C21H19F3N4O3/c22-21(23,24)30-15-6-7-16-17(12-15)26-18(25-16)27-10-8-20(9-11-27)13-28(19(29)31-20)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,25,26)
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0.158n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonistic activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay


Bioorg Med Chem Lett 20: 7120-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N
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 |r|
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 |r|
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 |r|
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 |r|
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
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50417047
PNG
(CHEMBL1258454)
Show SMILES Fc1ccccc1-n1cc(NC[C@H]2CC[C@@]3(CN(C(=O)O3)c3ccnnc3)CC2)cn1 |r,wU:12.12,wD:15.21,(-7.1,-25.51,;-8.5,-24.86,;-9.75,-25.75,;-11.16,-25.1,;-11.3,-23.56,;-10.04,-22.68,;-8.64,-23.33,;-7.38,-22.45,;-5.93,-22.95,;-5,-21.71,;-3.45,-21.73,;-2.71,-23.08,;-1.17,-23.1,;-.37,-21.78,;1.17,-21.8,;1.9,-23.15,;3.04,-22.12,;4.38,-22.89,;4.06,-24.4,;5.09,-25.55,;2.53,-24.56,;5.79,-22.28,;7.03,-23.18,;8.44,-22.56,;8.6,-21.03,;7.35,-20.12,;5.95,-20.75,;1.11,-24.48,;-.42,-24.44,;-5.89,-20.45,;-7.36,-20.91,)|
Show InChI InChI=1S/C22H23FN6O2/c23-19-3-1-2-4-20(19)29-14-17(12-27-29)24-11-16-5-8-22(9-6-16)15-28(21(30)31-22)18-7-10-25-26-13-18/h1-4,7,10,12-14,16,24H,5-6,8-9,11,15H2/t16-,22-
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0.200n/an/an/an/an/an/an/an/a



GlaxoSmithKline SpA

Curated by ChEMBL


Assay Description
Antagonist activity at human NPY Y5 receptor


Bioorg Med Chem Lett 20: 6103-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.041
BindingDB Entry DOI: 10.7270/Q2JM2BWB
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50417048
PNG
(CHEMBL1258562)
Show SMILES Cc1nnc(s1)N1C[C@@]2(CC[C@H](CNc3cnn(c3)-c3ccccc3F)CC2)OC1=O |r,wU:11.12,wD:8.31,(32.21,-20.6,;30.68,-20.6,;29.77,-19.35,;28.3,-19.82,;28.3,-21.36,;29.77,-21.84,;26.9,-21.98,;25.57,-21.2,;24.42,-22.24,;23.69,-20.88,;22.15,-20.86,;21.35,-22.19,;19.81,-22.16,;19.07,-20.81,;17.53,-20.79,;16.64,-19.53,;15.17,-19.99,;15.14,-21.53,;16.6,-22.03,;13.89,-22.41,;12.49,-21.76,;11.24,-22.64,;11.37,-24.18,;12.78,-24.83,;14.02,-23.94,;15.42,-24.59,;22.1,-23.53,;23.64,-23.56,;25.05,-23.64,;26.58,-23.48,;27.61,-24.63,)|
Show InChI InChI=1S/C21H23FN6O2S/c1-14-25-26-19(31-14)27-13-21(30-20(27)29)8-6-15(7-9-21)10-23-16-11-24-28(12-16)18-5-3-2-4-17(18)22/h2-5,11-12,15,23H,6-10,13H2,1H3/t15-,21-
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0.200n/an/an/an/an/an/an/an/a



GlaxoSmithKline SpA

Curated by ChEMBL


Assay Description
Antagonist activity at human NPY Y5 receptor


Bioorg Med Chem Lett 20: 6103-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.041
BindingDB Entry DOI: 10.7270/Q2JM2BWB
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50417407
PNG
(CHEMBL1289153)
Show SMILES Fc1ccc(cc1)-c1ccc2[nH]c(nc2c1)N1CCC2(CN(C(=O)O2)c2ccccc2)CC1
Show InChI InChI=1S/C26H23FN4O2/c27-20-9-6-18(7-10-20)19-8-11-22-23(16-19)29-24(28-22)30-14-12-26(13-15-30)17-31(25(32)33-26)21-4-2-1-3-5-21/h1-11,16H,12-15,17H2,(H,28,29)
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0.200n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonistic activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay


Bioorg Med Chem Lett 20: 7120-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.064
BindingDB Entry DOI: 10.7270/Q2R49S2N
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 |r|
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 |r|
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 |r|
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 |r|
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 |r|
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
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50417055
PNG
(CHEMBL1258788)
Show SMILES Cc1cccc(n1)-c1ccc(NC[C@H]2CC[C@@]3(CN(C(=O)O3)c3cccnn3)CC2)nc1 |r,wU:13.13,wD:16.22,(-8.85,-9.35,;-8.11,-10.7,;-8.9,-12.02,;-8.14,-13.37,;-6.6,-13.38,;-5.82,-12.07,;-6.57,-10.72,;-4.28,-12.08,;-3.52,-13.43,;-1.98,-13.45,;-1.2,-12.13,;.34,-12.16,;1.09,-13.51,;2.63,-13.53,;3.42,-12.21,;4.96,-12.23,;5.7,-13.58,;6.84,-12.55,;8.18,-13.32,;7.85,-14.82,;8.88,-15.97,;6.32,-14.99,;9.58,-12.7,;10.83,-13.61,;12.23,-12.98,;12.4,-11.45,;11.14,-10.54,;9.74,-11.17,;4.91,-14.9,;3.37,-14.87,;-1.95,-10.79,;-3.48,-10.76,)|
Show InChI InChI=1S/C24H26N6O2/c1-17-4-2-5-20(28-17)19-7-8-21(26-15-19)25-14-18-9-11-24(12-10-18)16-30(23(31)32-24)22-6-3-13-27-29-22/h2-8,13,15,18H,9-12,14,16H2,1H3,(H,25,26)/t18-,24-
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0.251n/an/an/an/an/an/an/an/a



GlaxoSmithKline SpA

Curated by ChEMBL


Assay Description
Antagonist activity at human NPY Y5 receptor


Bioorg Med Chem Lett 20: 6103-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.041
BindingDB Entry DOI: 10.7270/Q2JM2BWB
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 |r|
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
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50419142
PNG
(CHEMBL1830963)
Show SMILES Fc1ccc(cc1)C(=O)NC[C@@H]1CCCCN1C(=O)c1ccccc1-c1ccccc1 |r|
Show InChI InChI=1S/C26H25FN2O2/c27-21-15-13-20(14-16-21)25(30)28-18-22-10-6-7-17-29(22)26(31)24-12-5-4-11-23(24)19-8-2-1-3-9-19/h1-5,8-9,11-16,22H,6-7,10,17-18H2,(H,28,30)/t22-/m0/s1
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0.251n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicine Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human OX2R expressed in CHO cells by FLIPR calcium based functional assay


Bioorg Med Chem Lett 21: 5562-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.086
BindingDB Entry DOI: 10.7270/Q29K4CGM
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 |r|
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
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50417052
PNG
(CHEMBL1258907)
Show SMILES Fc1cccnc1-c1ccc(NC[C@H]2CC[C@@]3(CN(C(=O)O3)c3cccnn3)CC2)nc1 |r,wU:13.13,wD:16.22,(16.94,-15.12,;16.19,-13.77,;14.65,-13.76,;13.89,-12.41,;14.68,-11.08,;16.22,-11.11,;16.97,-12.46,;18.51,-12.47,;19.27,-13.82,;20.8,-13.84,;21.59,-12.52,;23.13,-12.55,;23.88,-13.89,;25.42,-13.92,;26.21,-12.6,;27.75,-12.62,;28.49,-13.97,;29.63,-12.93,;30.97,-13.71,;30.64,-15.21,;31.67,-16.36,;29.11,-15.37,;32.37,-13.09,;33.62,-14,;35.02,-13.37,;35.19,-11.84,;33.93,-10.93,;32.53,-11.56,;27.7,-15.29,;26.16,-15.26,;20.84,-11.18,;19.31,-11.15,)|
Show InChI InChI=1S/C23H23FN6O2/c24-18-3-1-11-25-21(18)17-5-6-19(27-14-17)26-13-16-7-9-23(10-8-16)15-30(22(31)32-23)20-4-2-12-28-29-20/h1-6,11-12,14,16H,7-10,13,15H2,(H,26,27)/t16-,23-
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0.316n/an/an/an/an/an/an/an/a



GlaxoSmithKline SpA

Curated by ChEMBL


Assay Description
Antagonist activity at human NPY Y5 receptor


Bioorg Med Chem Lett 20: 6103-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.041
BindingDB Entry DOI: 10.7270/Q2JM2BWB
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50417257
PNG
(SB-649868)
Show SMILES Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3occc23)c(s1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)11-9-17)26(32)30-13-3-2-5-19(30)15-28-25(31)21-6-4-7-22-20(21)12-14-33-22/h4,6-12,14,19H,2-3,5,13,15H2,1H3,(H,28,31)/t19-/m0/s1
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0.316n/an/an/an/an/an/an/an/a



GlaxoSmithKline Medicine Research Centre

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human OX1R expressed in CHO cells by FLIPR calcium based functional assay


Bioorg Med Chem Lett 21: 5562-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.086
BindingDB Entry DOI: 10.7270/Q29K4CGM
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50417257
PNG
(SB-649868)
Show SMILES Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3occc23)c(s1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)11-9-17)26(32)30-13-3-2-5-19(30)15-28-25(31)21-6-4-7-22-20(21)12-14-33-22/h4,6-12,14,19H,2-3,5,13,15H2,1H3,(H,28,31)/t19-/m0/s1
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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 against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 20: 6405-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.090
BindingDB Entry DOI: 10.7270/Q2W37WKR
More data for this
Ligand-Target Pair
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