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PubMed code 23726344

Compile data set for download or QSAR
Found 14 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50436467
PNG
(CHEMBL2397201)
Show SMILES CCOc1cccc(c1)C1(C2CC(C)CC12)N1CCN(CC1)c1ccccn1
Show InChI InChI=1S/C24H31N3O/c1-3-28-20-8-6-7-19(17-20)24(21-15-18(2)16-22(21)24)27-13-11-26(12-14-27)23-9-4-5-10-25-23/h4-10,17-18,21-22H,3,11-16H2,1-2H3
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n/an/a 42n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]PYY from NPY1 receptor in human SK-N-MC cells after 1 hr by microbeta scintillation counting analysis


Bioorg Med Chem Lett 23: 3814-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.095
BindingDB Entry DOI: 10.7270/Q2G73G43
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50436466
PNG
(CHEMBL2397291)
Show SMILES CCOc1cccc(c1)C1(C2CC(C)CC12)N1CCN(CC1)c1ncccn1 |(48.35,-14.55,;46.86,-14.16,;45.77,-15.26,;44.29,-14.87,;43.88,-13.37,;42.37,-12.98,;41.29,-14.08,;41.7,-15.57,;43.2,-15.97,;40.61,-16.67,;39.11,-16.98,;37.57,-16.99,;37.1,-15.53,;35.63,-15.05,;38.34,-14.62,;39.59,-15.53,;41.01,-18.15,;39.92,-19.23,;40.31,-20.71,;41.79,-21.11,;42.88,-20.03,;42.49,-18.54,;42.18,-22.6,;41.09,-23.68,;41.48,-25.17,;42.96,-25.58,;44.06,-24.48,;43.66,-23,)|
Show InChI InChI=1S/C23H30N4O/c1-3-28-19-7-4-6-18(16-19)23(20-14-17(2)15-21(20)23)27-12-10-26(11-13-27)22-24-8-5-9-25-22/h4-9,16-17,20-21H,3,10-15H2,1-2H3
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n/an/a 54n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]PYY from NPY1 receptor in human SK-N-MC cells after 1 hr by microbeta scintillation counting analysis


Bioorg Med Chem Lett 23: 3814-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.095
BindingDB Entry DOI: 10.7270/Q2G73G43
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50386365
PNG
(CHEMBL2046867)
Show SMILES CCOc1cccc(c1)[C@]1([C@H]2C[C@H](C)C[C@@H]12)N1CCN(CC1)c1ccccc1 |r|
Show InChI InChI=1S/C25H32N2O/c1-3-28-22-11-7-8-20(18-22)25(23-16-19(2)17-24(23)25)27-14-12-26(13-15-27)21-9-5-4-6-10-21/h4-11,18-19,23-24H,3,12-17H2,1-2H3/t19-,23-,24+,25+
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n/an/a 62n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]PYY from NPY1 receptor in human SK-N-MC cells after 1 hr by microbeta scintillation counting analysis


Bioorg Med Chem Lett 23: 3814-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.095
BindingDB Entry DOI: 10.7270/Q2G73G43
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50436468
PNG
(CHEMBL2397200)
Show SMILES CCOc1cccc(c1)C1(C2CC(C)CC12)N1CCN(CC1)c1cnccn1 |(16.59,-16.93,;15.1,-16.54,;14.02,-17.64,;12.53,-17.24,;12.12,-15.75,;10.62,-15.36,;9.53,-16.46,;9.94,-17.95,;11.44,-18.34,;8.86,-19.05,;7.36,-19.36,;5.81,-19.37,;5.34,-17.9,;3.88,-17.43,;6.58,-17,;7.83,-17.9,;9.25,-20.53,;8.16,-21.61,;8.55,-23.09,;10.03,-23.49,;11.12,-22.41,;10.73,-20.92,;10.43,-24.98,;9.33,-26.06,;9.72,-27.55,;11.21,-27.95,;12.31,-26.86,;11.91,-25.38,)|
Show InChI InChI=1S/C23H30N4O/c1-3-28-19-6-4-5-18(15-19)23(20-13-17(2)14-21(20)23)27-11-9-26(10-12-27)22-16-24-7-8-25-22/h4-8,15-17,20-21H,3,9-14H2,1-2H3
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n/an/a 265n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]PYY from NPY1 receptor in human SK-N-MC cells after 1 hr by microbeta scintillation counting analysis


Bioorg Med Chem Lett 23: 3814-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.095
BindingDB Entry DOI: 10.7270/Q2G73G43
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50436475
PNG
(CHEMBL2397295)
Show SMILES CCOc1cccc(c1)C1(C2CC(C)CC12)N1CCN(CC1)c1cccnc1 |(21.2,-22.5,;19.71,-22.11,;18.62,-23.21,;17.13,-22.82,;16.73,-21.32,;15.22,-20.93,;14.14,-22.03,;14.55,-23.52,;16.05,-23.92,;13.46,-24.62,;11.96,-24.93,;10.42,-24.94,;9.95,-23.48,;8.48,-23,;11.19,-22.57,;12.44,-23.48,;13.86,-26.1,;12.77,-27.18,;13.16,-28.66,;14.64,-29.07,;15.73,-27.98,;15.34,-26.49,;15.03,-30.55,;13.94,-31.64,;14.33,-33.13,;15.81,-33.53,;16.91,-32.45,;16.52,-30.96,)|
Show InChI InChI=1S/C24H31N3O/c1-3-28-21-8-4-6-19(16-21)24(22-14-18(2)15-23(22)24)27-12-10-26(11-13-27)20-7-5-9-25-17-20/h4-9,16-18,22-23H,3,10-15H2,1-2H3
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n/an/a 892n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]PYY from NPY1 receptor in human SK-N-MC cells after 1 hr by microbeta scintillation counting analysis


Bioorg Med Chem Lett 23: 3814-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.095
BindingDB Entry DOI: 10.7270/Q2G73G43
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50436464
PNG
(CHEMBL2397293)
Show SMILES CCOc1cccc(c1)C1(C2CC(C)CC12)N1CCN(CC1)c1ncncn1 |(27.99,-16.3,;26.5,-15.91,;25.41,-17.01,;23.93,-16.61,;23.52,-15.12,;22.01,-14.73,;20.93,-15.83,;21.34,-17.32,;22.84,-17.71,;20.25,-18.42,;18.75,-18.73,;17.21,-18.74,;16.74,-17.28,;15.27,-16.8,;17.98,-16.37,;19.23,-17.28,;20.65,-19.9,;19.56,-20.98,;19.95,-22.46,;21.43,-22.86,;22.52,-21.78,;22.13,-20.29,;21.82,-24.35,;20.73,-25.43,;21.12,-26.92,;22.6,-27.33,;23.7,-26.23,;23.3,-24.75,)|
Show InChI InChI=1S/C22H29N5O/c1-3-28-18-6-4-5-17(13-18)22(19-11-16(2)12-20(19)22)27-9-7-26(8-10-27)21-24-14-23-15-25-21/h4-6,13-16,19-20H,3,7-12H2,1-2H3
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n/an/a 4.27E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]PYY from NPY1 receptor in human SK-N-MC cells after 1 hr by microbeta scintillation counting analysis


Bioorg Med Chem Lett 23: 3814-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.095
BindingDB Entry DOI: 10.7270/Q2G73G43
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50436463
PNG
(CHEMBL2397294)
Show SMILES CCOc1cccc(c1)C1(C2CC(C)CC12)N1CCN(CC1)c1cccnn1 |(21.7,-21.74,;20.21,-21.34,;19.12,-22.44,;17.64,-22.05,;17.23,-20.55,;15.72,-20.16,;14.64,-21.26,;15.05,-22.75,;16.55,-23.15,;13.96,-23.85,;12.46,-24.16,;10.92,-24.17,;10.45,-22.71,;8.98,-22.23,;11.69,-21.8,;12.94,-22.71,;14.36,-25.33,;13.27,-26.41,;13.66,-27.89,;15.14,-28.3,;16.23,-27.21,;15.84,-25.72,;15.53,-29.78,;17.02,-30.18,;17.42,-31.67,;16.32,-32.76,;14.84,-32.35,;14.44,-30.87,)|
Show InChI InChI=1S/C23H30N4O/c1-3-28-19-7-4-6-18(16-19)23(20-14-17(2)15-21(20)23)27-12-10-26(11-13-27)22-8-5-9-24-25-22/h4-9,16-17,20-21H,3,10-15H2,1-2H3
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n/an/a 4.38E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]PYY from NPY1 receptor in human SK-N-MC cells after 1 hr by microbeta scintillation counting analysis


Bioorg Med Chem Lett 23: 3814-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.095
BindingDB Entry DOI: 10.7270/Q2G73G43
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50436474
PNG
(CHEMBL2397296)
Show SMILES CCOc1cccc(c1)C1(C2CC(C)CC12)N1CCN(CC1)c1cncnc1 |(74.92,-16.64,;73.43,-16.25,;72.34,-17.35,;70.85,-16.96,;70.44,-15.46,;68.94,-15.07,;67.86,-16.17,;68.27,-17.66,;69.76,-18.06,;67.18,-18.76,;65.68,-19.07,;64.14,-19.08,;63.67,-17.62,;62.2,-17.14,;64.91,-16.71,;66.16,-17.62,;67.57,-20.24,;66.49,-21.32,;66.88,-22.8,;68.36,-23.21,;69.45,-22.12,;69.05,-20.63,;68.75,-24.69,;67.65,-25.77,;68.04,-27.26,;69.53,-27.67,;70.63,-26.57,;70.23,-25.09,)|
Show InChI InChI=1S/C23H30N4O/c1-3-28-20-6-4-5-18(13-20)23(21-11-17(2)12-22(21)23)27-9-7-26(8-10-27)19-14-24-16-25-15-19/h4-6,13-17,21-22H,3,7-12H2,1-2H3
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n/an/a 5.03E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]PYY from NPY1 receptor in human SK-N-MC cells after 1 hr by microbeta scintillation counting analysis


Bioorg Med Chem Lett 23: 3814-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.095
BindingDB Entry DOI: 10.7270/Q2G73G43
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50436470
PNG
(CHEMBL2397301)
Show SMILES CCOc1cccc(c1)C1(C2CC(C)CC12)N1CCNCC1 |(49.56,-3.76,;48.07,-3.37,;46.98,-4.47,;45.49,-4.08,;45.09,-2.58,;43.58,-2.19,;42.5,-3.29,;42.91,-4.78,;44.41,-5.18,;41.82,-5.88,;40.32,-6.19,;38.78,-6.2,;38.31,-4.74,;36.84,-4.26,;39.55,-3.83,;40.8,-4.74,;42.22,-7.36,;41.13,-8.44,;41.52,-9.92,;43,-10.33,;44.09,-9.24,;43.7,-7.75,)|
Show InChI InChI=1S/C19H28N2O/c1-3-22-16-6-4-5-15(13-16)19(21-9-7-20-8-10-21)17-11-14(2)12-18(17)19/h4-6,13-14,17-18,20H,3,7-12H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]PYY from NPY1 receptor in human SK-N-MC cells after 1 hr by microbeta scintillation counting analysis


Bioorg Med Chem Lett 23: 3814-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.095
BindingDB Entry DOI: 10.7270/Q2G73G43
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50436465
PNG
(CHEMBL2397292)
Show SMILES CCOc1cccc(c1)C1(C2CC(C)CC12)N1CCN(CC1)c1ccccc1N |(71.32,-17.42,;69.83,-17.03,;68.74,-18.13,;67.25,-17.74,;66.85,-16.24,;65.34,-15.85,;64.26,-16.95,;64.67,-18.44,;66.17,-18.84,;63.58,-19.54,;62.08,-19.85,;60.54,-19.86,;60.07,-18.4,;58.6,-17.92,;61.31,-17.49,;62.56,-18.4,;63.98,-21.02,;62.89,-22.1,;63.28,-23.58,;64.76,-23.99,;65.85,-22.9,;65.46,-21.41,;65.15,-25.47,;64.06,-26.55,;64.45,-28.04,;65.93,-28.45,;67.03,-27.35,;66.63,-25.87,;67.72,-24.78,)|
Show InChI InChI=1S/C25H33N3O/c1-3-29-20-8-6-7-19(17-20)25(21-15-18(2)16-22(21)25)28-13-11-27(12-14-28)24-10-5-4-9-23(24)26/h4-10,17-18,21-22H,3,11-16,26H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]PYY from NPY1 receptor in human SK-N-MC cells after 1 hr by microbeta scintillation counting analysis


Bioorg Med Chem Lett 23: 3814-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.095
BindingDB Entry DOI: 10.7270/Q2G73G43
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50436473
PNG
(CHEMBL2397297)
Show SMILES CCOc1cccc(c1)C1(C2CC(C)CC12)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C24H31N3O/c1-3-28-21-6-4-5-19(17-21)24(22-15-18(2)16-23(22)24)27-13-11-26(12-14-27)20-7-9-25-10-8-20/h4-10,17-18,22-23H,3,11-16H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]PYY from NPY1 receptor in human SK-N-MC cells after 1 hr by microbeta scintillation counting analysis


Bioorg Med Chem Lett 23: 3814-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.095
BindingDB Entry DOI: 10.7270/Q2G73G43
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50436472
PNG
(CHEMBL2397298)
Show SMILES CCOc1cccc(c1)C1(C2CC(C)CC12)N1CCN(CC1)c1cccc(OC)n1 |(46.32,-30.8,;44.83,-30.41,;43.75,-31.5,;42.26,-31.11,;41.85,-29.62,;40.34,-29.23,;39.26,-30.33,;39.67,-31.81,;41.17,-32.21,;38.58,-32.91,;37.09,-33.23,;35.54,-33.24,;35.07,-31.77,;33.61,-31.3,;36.31,-30.86,;37.56,-31.77,;38.98,-34.39,;37.89,-35.48,;38.28,-36.95,;39.76,-37.36,;40.85,-36.28,;40.46,-34.79,;40.16,-38.84,;39.06,-39.93,;39.45,-41.42,;40.94,-41.82,;42.03,-40.73,;43.52,-41.13,;43.92,-42.62,;41.64,-39.24,)|
Show InChI InChI=1S/C25H33N3O2/c1-4-30-20-8-5-7-19(17-20)25(21-15-18(2)16-22(21)25)28-13-11-27(12-14-28)23-9-6-10-24(26-23)29-3/h5-10,17-18,21-22H,4,11-16H2,1-3H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]PYY from NPY1 receptor in human SK-N-MC cells after 1 hr by microbeta scintillation counting analysis


Bioorg Med Chem Lett 23: 3814-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.095
BindingDB Entry DOI: 10.7270/Q2G73G43
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50436469
PNG
(CHEMBL2397302)
Show SMILES CCOc1cccc(c1)C1(C2CC(C)CC12)N1CCN(CC1)c1ccc(Cl)nn1 |(20.43,-20.88,;18.94,-20.49,;17.86,-21.59,;16.37,-21.19,;15.96,-19.7,;14.45,-19.31,;13.37,-20.41,;13.78,-21.9,;15.28,-22.29,;12.69,-23,;11.19,-23.31,;9.65,-23.32,;9.18,-21.85,;7.71,-21.38,;10.42,-20.95,;11.67,-21.85,;13.09,-24.48,;12,-25.56,;12.39,-27.04,;13.87,-27.45,;14.96,-26.36,;14.57,-24.87,;14.26,-28.93,;15.75,-29.34,;16.14,-30.83,;15.05,-31.91,;15.44,-33.4,;13.56,-31.51,;13.17,-30.02,)|
Show InChI InChI=1S/C23H29ClN4O/c1-3-29-18-6-4-5-17(15-18)23(19-13-16(2)14-20(19)23)28-11-9-27(10-12-28)22-8-7-21(24)25-26-22/h4-8,15-16,19-20H,3,9-14H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]PYY from NPY1 receptor in human SK-N-MC cells after 1 hr by microbeta scintillation counting analysis


Bioorg Med Chem Lett 23: 3814-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.095
BindingDB Entry DOI: 10.7270/Q2G73G43
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50436471
PNG
(CHEMBL2397300)
Show SMILES CCOc1cccc(c1)C1(C2CC(C)CC12)N1CCN(Cc2ccccc2)CC1 |(33.81,-2.78,;32.32,-2.39,;31.23,-3.49,;29.74,-3.1,;29.33,-1.6,;27.83,-1.21,;26.75,-2.31,;27.16,-3.8,;28.66,-4.2,;26.07,-4.9,;24.57,-5.21,;23.03,-5.22,;22.56,-3.76,;21.09,-3.28,;23.8,-2.85,;25.05,-3.76,;26.47,-6.38,;25.38,-7.46,;25.77,-8.94,;27.25,-9.34,;27.64,-10.83,;26.55,-11.92,;25.06,-11.51,;23.97,-12.59,;24.36,-14.08,;25.85,-14.48,;26.94,-13.4,;28.34,-8.26,;27.95,-6.77,)|
Show InChI InChI=1S/C26H34N2O/c1-3-29-23-11-7-10-22(18-23)26(24-16-20(2)17-25(24)26)28-14-12-27(13-15-28)19-21-8-5-4-6-9-21/h4-11,18,20,24-25H,3,12-17,19H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]PYY from NPY1 receptor in human SK-N-MC cells after 1 hr by microbeta scintillation counting analysis


Bioorg Med Chem Lett 23: 3814-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.095
BindingDB Entry DOI: 10.7270/Q2G73G43
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%