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Compile Data Set for Download or QSAR

Found 1979 hits with Last Name = 'blum' and Initial = 'a'   
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
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50388692
PNG
(CHEMBL2059582)
Show SMILES COC[C@@H]1CCCN1CCCCCCN1[C@H]2CC[C@@H]1C[C@@H](C2)NC(=O)c1nn(C(C)C)c2ccccc12 |r,THB:13:14:20.19.21:16.17|
Show InChI InChI=1S/C30H47N5O2/c1-22(2)35-28-13-7-6-12-27(28)29(32-35)30(36)31-23-19-24-14-15-25(20-23)34(24)18-9-5-4-8-16-33-17-10-11-26(33)21-37-3/h6-7,12-13,22-26H,4-5,8-11,14-21H2,1-3H3,(H,31,36)/t23-,24+,25-,26-/m0/s1
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0.794n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in HEK293 cells


Bioorg Med Chem Lett 22: 4849-53 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.034
BindingDB Entry DOI: 10.7270/Q20V8DVF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50388691
PNG
(CHEMBL2059580)
Show SMILES CC(C)N(C)CCCCCCN1[C@H]2CC[C@@H]1C[C@@H](C2)NC(=O)c1nn(C(C)C)c2ccccc12 |r,THB:10:11:17.16.18:13.14|
Show InChI InChI=1S/C28H45N5O/c1-20(2)31(5)16-10-6-7-11-17-32-23-14-15-24(32)19-22(18-23)29-28(34)27-25-12-8-9-13-26(25)33(30-27)21(3)4/h8-9,12-13,20-24H,6-7,10-11,14-19H2,1-5H3,(H,29,34)/t22-,23+,24-
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1n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in HEK293 cells


Bioorg Med Chem Lett 22: 4849-53 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.034
BindingDB Entry DOI: 10.7270/Q20V8DVF
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50342721
PNG
(CHEMBL1771259 | N1-(3-(2,6-dichloro-4-methoxypheny...)
Show SMILES COc1cc(Cl)c(-c2c(C)nn3c(NCCNC4CCOCC4)cc(C)nc23)c(Cl)c1 |(28.08,-21.34,;29.62,-21.32,;30.38,-19.98,;29.6,-18.65,;30.35,-17.31,;29.57,-15.98,;31.89,-17.31,;32.64,-15.97,;31.74,-14.71,;30.2,-14.71,;32.65,-13.46,;34.12,-13.94,;35.45,-13.17,;35.44,-11.63,;36.78,-10.86,;38.11,-11.63,;39.44,-10.86,;40.77,-11.64,;40.76,-13.17,;42.08,-13.95,;43.42,-13.2,;43.43,-11.66,;42.11,-10.87,;36.78,-13.94,;36.79,-15.49,;38.12,-16.26,;35.45,-16.26,;34.12,-15.49,;32.68,-18.62,;34.22,-18.59,;31.93,-19.96,)|
Show InChI InChI=1S/C22H27Cl2N5O2/c1-13-10-19(26-7-6-25-15-4-8-31-9-5-15)29-22(27-13)20(14(2)28-29)21-17(23)11-16(30-3)12-18(21)24/h10-12,15,25-26H,4-9H2,1-3H3
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1n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-PYY from human recombinant NPY Y1 receptor overexpressed in membrane of Sf9 cells


Bioorg Med Chem Lett 21: 2641-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.116
BindingDB Entry DOI: 10.7270/Q2BP0336
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50388689
PNG
(CHEMBL2059578)
Show SMILES CC(C)n1nc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3CCCCCCN2CCCCC2)c2ccccc12 |r,THB:17:16:9.15.10:12.13|
Show InChI InChI=1S/C29H45N5O/c1-22(2)34-27-13-7-6-12-26(27)28(31-34)29(35)30-23-20-24-14-15-25(21-23)33(24)19-11-4-3-8-16-32-17-9-5-10-18-32/h6-7,12-13,22-25H,3-5,8-11,14-21H2,1-2H3,(H,30,35)/t23-,24+,25-
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1n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in HEK293 cells


Bioorg Med Chem Lett 22: 4849-53 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.034
BindingDB Entry DOI: 10.7270/Q20V8DVF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50414717
PNG
(CHEMBL552484)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCCCCCN(C)CCc2c[nH]c3ccccc23)CC1
Show InChI InChI=1S/C32H46ClN5O2/c1-37(18-13-24-23-35-30-12-8-7-11-26(24)30)16-9-5-3-4-6-10-17-38-19-14-25(15-20-38)36-32(39)27-21-28(33)29(34)22-31(27)40-2/h7-8,11-12,21-23,25,35H,3-6,9-10,13-20,34H2,1-2H3,(H,36,39)
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1.26n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting


J Med Chem 52: 5330-43 (2009)


Article DOI: 10.1021/jm900881j
BindingDB Entry DOI: 10.7270/Q2CF9RBH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50388701
PNG
(CHEMBL2059584)
Show SMILES CC(C)n1nc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3CCCCCCN2CCC(CNS(C)(=O)=O)CC2)c2ccccc12 |r,THB:17:16:9.15.10:12.13|
Show InChI InChI=1S/C31H50N6O3S/c1-23(2)37-29-11-7-6-10-28(29)30(34-37)31(38)33-25-20-26-12-13-27(21-25)36(26)17-9-5-4-8-16-35-18-14-24(15-19-35)22-32-41(3,39)40/h6-7,10-11,23-27,32H,4-5,8-9,12-22H2,1-3H3,(H,33,38)/t25-,26+,27-
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1.58n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in HEK293 cells


Bioorg Med Chem Lett 22: 4849-53 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.034
BindingDB Entry DOI: 10.7270/Q20V8DVF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50414716
PNG
(CHEMBL561278)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCCN(C)CCc2c[nH]c3ccccc23)CC1
Show InChI InChI=1S/C29H40ClN5O2/c1-34(15-10-21-20-32-27-9-5-4-8-23(21)27)13-6-3-7-14-35-16-11-22(12-17-35)33-29(36)24-18-25(30)26(31)19-28(24)37-2/h4-5,8-9,18-20,22,32H,3,6-7,10-17,31H2,1-2H3,(H,33,36)
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1.58n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting


J Med Chem 52: 5330-43 (2009)


Article DOI: 10.1021/jm900881j
BindingDB Entry DOI: 10.7270/Q2CF9RBH
More data for this
Ligand-Target Pair
Ryanodine receptor 1


(Homo sapiens (Human))
BDBM50051434
PNG
(10-epi-hydroxy-Ryanodine | CHEMBL308183 | Ryanodin...)
Show SMILES CC(C)C1(O)C(OC(=O)c2ccc[nH]2)C2(O)C3(C)CC4(O)OC5(C(O)C(C)CCC35O)C2(O)C14C |TLB:33:31:29:19.21.18,14:31:21:16.29.18,20:19:31.14:29,3:33:21:16.29.18,5:14:29:19.21.18,28:29:31.33:21,28:29:31.14:19.21.18,THB:32:31:21:16.29.18,32:31:29:19.21.18,33:19:31.14:29,15:14:29:19.21.18,14:16:31.33:21,30:29:31.33:21,30:29:31.14:19.21.18,34:33:21:16.29.18|
Show InChI InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3
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1.80n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding to ryanodine receptor in canine cardiac membranes.


J Med Chem 39: 2331-8 (1996)


Article DOI: 10.1021/jm950711l
BindingDB Entry DOI: 10.7270/Q24Q7T31
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50388700
PNG
(CHEMBL2059577)
Show SMILES CC(C)n1nc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3CC(O)CN2CCCCC2)c2ccccc12 |r,THB:17:16:9.15.10:12.13|
Show InChI InChI=1S/C26H39N5O2/c1-18(2)31-24-9-5-4-8-23(24)25(28-31)26(33)27-19-14-20-10-11-21(15-19)30(20)17-22(32)16-29-12-6-3-7-13-29/h4-5,8-9,18-22,32H,3,6-7,10-17H2,1-2H3,(H,27,33)/t19-,20+,21-,22?
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2n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in HEK293 cells


Bioorg Med Chem Lett 22: 4849-53 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.034
BindingDB Entry DOI: 10.7270/Q20V8DVF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50414722
PNG
(CHEMBL539713)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)NC(=O)c1cc3ccccc3n(C(C)C)c1=O)N2CCCCCCCN1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C32H47N5O3/c1-22(2)37-28-12-7-6-11-23(28)19-27(32(37)40)31(39)34-24-20-25-14-15-26(21-24)36(25)18-9-5-3-4-8-16-35-17-10-13-29(35)30(33)38/h6-7,11-12,19,22,24-26,29H,3-5,8-10,13-18,20-21H2,1-2H3,(H2,33,38)(H,34,39)/t24-,25+,26-,29-/m0/s1
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2n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting


J Med Chem 52: 5330-43 (2009)


Article DOI: 10.1021/jm900881j
BindingDB Entry DOI: 10.7270/Q2CF9RBH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50414728
PNG
(CHEMBL559322)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)NC(=O)c1cc3ccccc3n(C(C)C)c1=O)N2CCCCCCCN1CCOCC1 |r|
Show InChI InChI=1S/C31H46N4O3/c1-23(2)35-29-11-7-6-10-24(29)20-28(31(35)37)30(36)32-25-21-26-12-13-27(22-25)34(26)15-9-5-3-4-8-14-33-16-18-38-19-17-33/h6-7,10-11,20,23,25-27H,3-5,8-9,12-19,21-22H2,1-2H3,(H,32,36)/t25-,26+,27-
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2n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting


J Med Chem 52: 5330-43 (2009)


Article DOI: 10.1021/jm900881j
BindingDB Entry DOI: 10.7270/Q2CF9RBH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50388693
PNG
(CHEMBL2059583)
Show SMILES CC(C)n1nc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3CC(O)CN2CCC(CNS(C)(=O)=O)CC2)c2ccccc12 |r,THB:17:16:9.15.10:12.13|
Show InChI InChI=1S/C28H44N6O4S/c1-19(2)34-26-7-5-4-6-25(26)27(31-34)28(36)30-21-14-22-8-9-23(15-21)33(22)18-24(35)17-32-12-10-20(11-13-32)16-29-39(3,37)38/h4-7,19-24,29,35H,8-18H2,1-3H3,(H,30,36)/t21-,22+,23-,24?
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2.51n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in HEK293 cells


Bioorg Med Chem Lett 22: 4849-53 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.034
BindingDB Entry DOI: 10.7270/Q20V8DVF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50388697
PNG
(CHEMBL2059588)
Show SMILES CC(C)n1nc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3C[C@@H](O)CN2CCN(CC2)S(C)(=O)=O)c2ccccc12 |r,THB:17:16:9.15.10:12.13|
Show InChI InChI=1S/C26H40N6O4S/c1-18(2)32-24-7-5-4-6-23(24)25(28-32)26(34)27-19-14-20-8-9-21(15-19)31(20)17-22(33)16-29-10-12-30(13-11-29)37(3,35)36/h4-7,18-22,33H,8-17H2,1-3H3,(H,27,34)/t19-,20+,21-,22-/m0/s1
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2.51n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in HEK293 cells


Bioorg Med Chem Lett 22: 4849-53 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.034
BindingDB Entry DOI: 10.7270/Q20V8DVF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50388695
PNG
(CHEMBL2059586)
Show SMILES CC(C)n1nc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3CCCCCCN2CCN(CC2)S(C)(=O)=O)c2ccccc12 |r,THB:17:16:9.15.10:12.13|
Show InChI InChI=1S/C29H46N6O3S/c1-22(2)35-27-11-7-6-10-26(27)28(31-35)29(36)30-23-20-24-12-13-25(21-23)34(24)15-9-5-4-8-14-32-16-18-33(19-17-32)39(3,37)38/h6-7,10-11,22-25H,4-5,8-9,12-21H2,1-3H3,(H,30,36)/t23-,24+,25-
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2.51n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in HEK293 cells


Bioorg Med Chem Lett 22: 4849-53 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.034
BindingDB Entry DOI: 10.7270/Q20V8DVF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50414736
PNG
(CHEMBL540981)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)NC(=O)c1cc3ccccc3n(C(C)C)c1=O)N2CCCCCCCN1CCC(CNS(C)(=O)=O)CC1 |r|
Show InChI InChI=1S/C34H53N5O4S/c1-25(2)39-32-12-8-7-11-27(32)21-31(34(39)41)33(40)36-28-22-29-13-14-30(23-28)38(29)18-10-6-4-5-9-17-37-19-15-26(16-20-37)24-35-44(3,42)43/h7-8,11-12,21,25-26,28-30,35H,4-6,9-10,13-20,22-24H2,1-3H3,(H,36,40)/t28-,29+,30-
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2.51n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting


J Med Chem 52: 5330-43 (2009)


Article DOI: 10.1021/jm900881j
BindingDB Entry DOI: 10.7270/Q2CF9RBH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50414734
PNG
(CHEMBL551013)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)NC(=O)c1cc3ccccc3n(C(C)C)c1=O)N2CCCCCCCN1CCCCC1 |r|
Show InChI InChI=1S/C32H48N4O2/c1-24(2)36-30-14-8-7-13-25(30)21-29(32(36)38)31(37)33-26-22-27-15-16-28(23-26)35(27)20-12-5-3-4-9-17-34-18-10-6-11-19-34/h7-8,13-14,21,24,26-28H,3-6,9-12,15-20,22-23H2,1-2H3,(H,33,37)/t26-,27+,28-
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2.51n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting


J Med Chem 52: 5330-43 (2009)


Article DOI: 10.1021/jm900881j
BindingDB Entry DOI: 10.7270/Q2CF9RBH
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50342728
PNG
(CHEMBL1771260 | N1-(3-(2,6-dichloro-4-ethoxyphenyl...)
Show SMILES CCOc1cc(Cl)c(-c2c(C)nn3c(NCCNC4CCOCC4)cc(C)nc23)c(Cl)c1 |(-10.58,-34.36,;-9.79,-35.68,;-8.25,-35.66,;-7.5,-34.32,;-8.28,-32.99,;-7.53,-31.65,;-8.3,-30.33,;-5.99,-31.65,;-5.23,-30.31,;-6.14,-29.05,;-7.68,-29.05,;-5.23,-27.8,;-3.76,-28.28,;-2.43,-27.52,;-2.43,-25.98,;-1.1,-25.2,;.23,-25.97,;1.57,-25.2,;2.89,-25.98,;2.88,-27.52,;4.2,-28.3,;5.54,-27.54,;5.56,-26,;4.23,-25.21,;-1.1,-28.28,;-1.09,-29.83,;.25,-30.6,;-2.43,-30.6,;-3.76,-29.83,;-5.2,-32.96,;-3.66,-32.94,;-5.95,-34.3,)|
Show InChI InChI=1S/C23H29Cl2N5O2/c1-4-32-17-12-18(24)22(19(25)13-17)21-15(3)29-30-20(11-14(2)28-23(21)30)27-8-7-26-16-5-9-31-10-6-16/h11-13,16,26-27H,4-10H2,1-3H3
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3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-PYY from human recombinant NPY Y1 receptor overexpressed in membrane of Sf9 cells


Bioorg Med Chem Lett 21: 2641-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.116
BindingDB Entry DOI: 10.7270/Q2BP0336
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50414708
PNG
(CHEMBL538706)
Show SMILES [H][C@@]12CC[C@]([H])(CC(C1)NC(=O)c1cc3ccccc3n(C(C)C)c1=O)N2CCCCCCCCN1CCCCC1 |r|
Show InChI InChI=1S/C33H50N4O2/c1-25(2)37-31-15-9-8-14-26(31)22-30(33(37)39)32(38)34-27-23-28-16-17-29(24-27)36(28)21-13-6-4-3-5-10-18-35-19-11-7-12-20-35/h8-9,14-15,22,25,27-29H,3-7,10-13,16-21,23-24H2,1-2H3,(H,34,38)/t28-,29-/m1/s1
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3.16n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting


J Med Chem 52: 5330-43 (2009)


Article DOI: 10.1021/jm900881j
BindingDB Entry DOI: 10.7270/Q2CF9RBH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50414705
PNG
(CHEMBL562636)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCCCCCN2CCCCC2)CC1
Show InChI InChI=1S/C26H43ClN4O2/c1-33-25-20-24(28)23(27)19-22(25)26(32)29-21-11-17-31(18-12-21)16-8-5-3-2-4-7-13-30-14-9-6-10-15-30/h19-21H,2-18,28H2,1H3,(H,29,32)
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3.16n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting


J Med Chem 52: 5330-43 (2009)


Article DOI: 10.1021/jm900881j
BindingDB Entry DOI: 10.7270/Q2CF9RBH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50414719
PNG
(CHEMBL558163)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)NC(=O)c1cc3ccccc3n(C(C)C)c1=O)N2CCCCCN(C)CCc1c[nH]c2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O2/c1-25(2)41-34-14-8-5-11-26(34)21-32(36(41)43)35(42)38-28-22-29-15-16-30(23-28)40(29)19-10-4-9-18-39(3)20-17-27-24-37-33-13-7-6-12-31(27)33/h5-8,11-14,21,24-25,28-30,37H,4,9-10,15-20,22-23H2,1-3H3,(H,38,42)/t28-,29+,30-
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3.16n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting


J Med Chem 52: 5330-43 (2009)


Article DOI: 10.1021/jm900881j
BindingDB Entry DOI: 10.7270/Q2CF9RBH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50414720
PNG
(CHEMBL555210)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)NC(=O)c1cc3ccccc3n(C(C)C)c1=O)N2CCCCCCCCN(C)CCc1c[nH]c2ccccc12 |r|
Show InChI InChI=1S/C39H53N5O2/c1-28(2)44-37-17-11-8-14-29(37)24-35(39(44)46)38(45)41-31-25-32-18-19-33(26-31)43(32)22-13-7-5-4-6-12-21-42(3)23-20-30-27-40-36-16-10-9-15-34(30)36/h8-11,14-17,24,27-28,31-33,40H,4-7,12-13,18-23,25-26H2,1-3H3,(H,41,45)/t31-,32+,33-
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3.16n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting


J Med Chem 52: 5330-43 (2009)


Article DOI: 10.1021/jm900881j
BindingDB Entry DOI: 10.7270/Q2CF9RBH
More data for this
Ligand-Target Pair
NPY1R


(RAT)
BDBM50342721
PNG
(CHEMBL1771259 | N1-(3-(2,6-dichloro-4-methoxypheny...)
Show SMILES COc1cc(Cl)c(-c2c(C)nn3c(NCCNC4CCOCC4)cc(C)nc23)c(Cl)c1 |(28.08,-21.34,;29.62,-21.32,;30.38,-19.98,;29.6,-18.65,;30.35,-17.31,;29.57,-15.98,;31.89,-17.31,;32.64,-15.97,;31.74,-14.71,;30.2,-14.71,;32.65,-13.46,;34.12,-13.94,;35.45,-13.17,;35.44,-11.63,;36.78,-10.86,;38.11,-11.63,;39.44,-10.86,;40.77,-11.64,;40.76,-13.17,;42.08,-13.95,;43.42,-13.2,;43.43,-11.66,;42.11,-10.87,;36.78,-13.94,;36.79,-15.49,;38.12,-16.26,;35.45,-16.26,;34.12,-15.49,;32.68,-18.62,;34.22,-18.59,;31.93,-19.96,)|
Show InChI InChI=1S/C22H27Cl2N5O2/c1-13-10-19(26-7-6-25-15-4-8-31-9-5-15)29-22(27-13)20(14(2)28-29)21-17(23)11-16(30-3)12-18(21)24/h10-12,15,25-26H,4-9H2,1-3H3
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3.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125]sauvagin from rat recombinant NPY Y1 receptor overexpressed in membrane of Sf9 cells


Bioorg Med Chem Lett 21: 2641-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.116
BindingDB Entry DOI: 10.7270/Q2BP0336
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50240618
PNG
((2E)-2-[(5-methoxy-1H-indol-3-yl)methylene]-N-pent...)
Show SMILES CCCCCNC(N)=NN=Cc1c[nH]c2ccc(OC)cc12 |w:8.8,10.10|
Show InChI InChI=1S/C16H23N5O/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21)
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3.98n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in HEK293 cells


Bioorg Med Chem Lett 22: 4849-53 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.034
BindingDB Entry DOI: 10.7270/Q20V8DVF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50388690
PNG
(CHEMBL2059579)
Show SMILES CC(C)N(C)CC(O)CN1[C@H]2CC[C@@H]1C[C@@H](C2)NC(=O)c1nn(C(C)C)c2ccccc12 |r,THB:8:9:15.14.16:11.12|
Show InChI InChI=1S/C25H39N5O2/c1-16(2)28(5)14-21(31)15-29-19-10-11-20(29)13-18(12-19)26-25(32)24-22-8-6-7-9-23(22)30(27-24)17(3)4/h6-9,16-21,31H,10-15H2,1-5H3,(H,26,32)/t18-,19+,20-,21?
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3.98n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in HEK293 cells


Bioorg Med Chem Lett 22: 4849-53 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.034
BindingDB Entry DOI: 10.7270/Q20V8DVF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50388694
PNG
(CHEMBL2059585)
Show SMILES CC(C)n1nc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3CC(O)CN2CCN(CC2)S(C)(=O)=O)c2ccccc12 |r,THB:17:16:9.15.10:12.13|
Show InChI InChI=1S/C26H40N6O4S/c1-18(2)32-24-7-5-4-6-23(24)25(28-32)26(34)27-19-14-20-8-9-21(15-19)31(20)17-22(33)16-29-10-12-30(13-11-29)37(3,35)36/h4-7,18-22,33H,8-17H2,1-3H3,(H,27,34)/t19-,20+,21-,22?
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3.98n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in HEK293 cells


Bioorg Med Chem Lett 22: 4849-53 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.034
BindingDB Entry DOI: 10.7270/Q20V8DVF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50414732
PNG
(CHEMBL539651)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)NC(=O)c1cc3ccccc3n(C(C)C)c1=O)N2CCCCCCCN1CCN(CC1)c1ccccc1 |r|
Show InChI InChI=1S/C37H51N5O2/c1-28(2)42-35-16-10-9-13-29(35)25-34(37(42)44)36(43)38-30-26-32-17-18-33(27-30)41(32)20-12-5-3-4-11-19-39-21-23-40(24-22-39)31-14-7-6-8-15-31/h6-10,13-16,25,28,30,32-33H,3-5,11-12,17-24,26-27H2,1-2H3,(H,38,43)/t30-,32+,33-
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3.98n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting


J Med Chem 52: 5330-43 (2009)


Article DOI: 10.1021/jm900881j
BindingDB Entry DOI: 10.7270/Q2CF9RBH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50240618
PNG
((2E)-2-[(5-methoxy-1H-indol-3-yl)methylene]-N-pent...)
Show SMILES CCCCCNC(N)=NN=Cc1c[nH]c2ccc(OC)cc12 |w:8.8,10.10|
Show InChI InChI=1S/C16H23N5O/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21)
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3.98n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from human recombinant 5HT4c receptor expressed in HEK293 cells


Bioorg Med Chem Lett 22: 6048-52 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.051
BindingDB Entry DOI: 10.7270/Q2X63P1X
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50388699
PNG
(CHEMBL2059581)
Show SMILES COC[C@@H]1CCCN1CC(O)CN1[C@H]2CC[C@@H]1C[C@@H](C2)NC(=O)c1nn(C(C)C)c2ccccc12 |r,THB:11:12:18.17.19:14.15|
Show InChI InChI=1S/C27H41N5O3/c1-18(2)32-25-9-5-4-8-24(25)26(29-32)27(34)28-19-13-20-10-11-21(14-19)31(20)16-23(33)15-30-12-6-7-22(30)17-35-3/h4-5,8-9,18-23,33H,6-7,10-17H2,1-3H3,(H,28,34)/t19-,20+,21-,22-,23?/m0/s1
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3.98n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in HEK293 cells


Bioorg Med Chem Lett 22: 4849-53 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.034
BindingDB Entry DOI: 10.7270/Q20V8DVF
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50342726
PNG
(CHEMBL1771262 | N1-(3-(2,6-dichloro-4-methoxypheny...)
Show SMILES COc1cc(Cl)c(-c2c(C)nn3c(NCC(C)NC4CCOCC4)cc(C)nc23)c(Cl)c1 |(34.35,-35.54,;35.89,-35.52,;36.65,-34.18,;35.86,-32.85,;36.62,-31.51,;35.84,-30.19,;38.16,-31.51,;38.91,-30.17,;38.01,-28.91,;36.47,-28.91,;38.92,-27.66,;40.39,-28.14,;41.72,-27.38,;41.71,-25.84,;43.04,-25.06,;44.38,-25.83,;44.38,-27.37,;45.71,-25.06,;47.04,-25.84,;47.02,-27.38,;48.34,-28.16,;49.69,-27.4,;49.7,-25.86,;48.37,-25.07,;43.05,-28.14,;43.06,-29.69,;44.39,-30.46,;41.72,-30.46,;40.39,-29.69,;38.94,-32.82,;40.48,-32.8,;38.2,-34.16,)|
Show InChI InChI=1S/C23H29Cl2N5O2/c1-13-9-20(26-12-14(2)27-16-5-7-32-8-6-16)30-23(28-13)21(15(3)29-30)22-18(24)10-17(31-4)11-19(22)25/h9-11,14,16,26-27H,5-8,12H2,1-4H3
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5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-PYY from human recombinant NPY Y1 receptor overexpressed in membrane of Sf9 cells


Bioorg Med Chem Lett 21: 2641-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.116
BindingDB Entry DOI: 10.7270/Q2BP0336
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50342724
PNG
(CHEMBL1771264 | N1-(3-(2,6-dichloro-4-methoxypheny...)
Show SMILES COc1cc(Cl)c(-c2c(C)nn3c(NCCNC4CCCCC4F)cc(C)nc23)c(Cl)c1 |(6.22,-49.39,;7.76,-49.38,;8.52,-48.03,;7.73,-46.71,;8.49,-45.37,;7.71,-44.04,;10.02,-45.36,;10.78,-44.02,;9.87,-42.77,;8.33,-42.76,;10.78,-41.52,;12.26,-42,;13.58,-41.23,;13.58,-39.69,;14.91,-38.92,;16.25,-39.68,;17.58,-38.91,;18.91,-39.69,;18.89,-41.23,;20.21,-42.01,;21.55,-41.25,;21.57,-39.71,;20.24,-38.93,;20.25,-37.39,;14.92,-41.99,;14.92,-43.54,;16.26,-44.31,;13.59,-44.32,;12.25,-43.54,;10.81,-46.67,;12.35,-46.65,;10.06,-48.01,)|
Show InChI InChI=1S/C23H28Cl2FN5O/c1-13-10-20(28-9-8-27-19-7-5-4-6-18(19)26)31-23(29-13)21(14(2)30-31)22-16(24)11-15(32-3)12-17(22)25/h10-12,18-19,27-28H,4-9H2,1-3H3
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5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-PYY from human recombinant NPY Y1 receptor overexpressed in membrane of Sf9 cells


Bioorg Med Chem Lett 21: 2641-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.116
BindingDB Entry DOI: 10.7270/Q2BP0336
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50414735
PNG
(CHEMBL555223)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)NC(=O)c1cc3ccccc3n(C(C)C)c1=O)N2CCCN1CCC(CNS(C)(=O)=O)CC1 |r|
Show InChI InChI=1S/C30H45N5O4S/c1-21(2)35-28-8-5-4-7-23(28)17-27(30(35)37)29(36)32-24-18-25-9-10-26(19-24)34(25)14-6-13-33-15-11-22(12-16-33)20-31-40(3,38)39/h4-5,7-8,17,21-22,24-26,31H,6,9-16,18-20H2,1-3H3,(H,32,36)/t24-,25+,26-
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5.01n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting


J Med Chem 52: 5330-43 (2009)


Article DOI: 10.1021/jm900881j
BindingDB Entry DOI: 10.7270/Q2CF9RBH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50414707
PNG
(CHEMBL558719)
Show SMILES [H][C@@]12CC[C@]([H])(CC(C1)NC(=O)c1cc3ccccc3n(C(C)C)c1=O)N2CCCCCN1CCCCC1 |r|
Show InChI InChI=1S/C30H44N4O2/c1-22(2)34-28-12-6-5-11-23(28)19-27(30(34)36)29(35)31-24-20-25-13-14-26(21-24)33(25)18-10-4-9-17-32-15-7-3-8-16-32/h5-6,11-12,19,22,24-26H,3-4,7-10,13-18,20-21H2,1-2H3,(H,31,35)/t25-,26-/m1/s1
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5.01n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting


J Med Chem 52: 5330-43 (2009)


Article DOI: 10.1021/jm900881j
BindingDB Entry DOI: 10.7270/Q2CF9RBH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50414730
PNG
(CHEMBL553404)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)NC(=O)c1cc3ccccc3n(C(C)C)c1=O)N2CCCCCCCN(C)CCCN(C)S(C)(=O)=O |r|
Show InChI InChI=1S/C33H53N5O4S/c1-25(2)38-31-15-10-9-14-26(31)22-30(33(38)40)32(39)34-27-23-28-16-17-29(24-27)37(28)21-12-8-6-7-11-18-35(3)19-13-20-36(4)43(5,41)42/h9-10,14-15,22,25,27-29H,6-8,11-13,16-21,23-24H2,1-5H3,(H,34,39)/t27-,28+,29-
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5.01n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting


J Med Chem 52: 5330-43 (2009)


Article DOI: 10.1021/jm900881j
BindingDB Entry DOI: 10.7270/Q2CF9RBH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50414733
PNG
(CHEMBL561398)
Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)NC(=O)c1cc3ccccc3n(C(C)C)c1=O)N2CCCN1CCCCC1 |r|
Show InChI InChI=1S/C28H40N4O2/c1-20(2)32-26-10-5-4-9-21(26)17-25(28(32)34)27(33)29-22-18-23-11-12-24(19-22)31(23)16-8-15-30-13-6-3-7-14-30/h4-5,9-10,17,20,22-24H,3,6-8,11-16,18-19H2,1-2H3,(H,29,33)/t22-,23-,24+
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6.31n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting


J Med Chem 52: 5330-43 (2009)


Article DOI: 10.1021/jm900881j
BindingDB Entry DOI: 10.7270/Q2CF9RBH
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50342729
PNG
(CHEMBL1771258 | N1-(3-(2,6-dichlorophenyl)-2,5-dim...)
Show SMILES Cc1nn2c(NCCNC3CCOCC3)cc(C)nc2c1-c1c(Cl)cccc1Cl |(6.47,-15.43,;8.01,-15.43,;8.93,-14.18,;10.4,-14.66,;11.73,-13.89,;11.72,-12.35,;13.05,-11.58,;14.39,-12.34,;15.72,-11.57,;17.05,-12.35,;17.03,-13.89,;18.35,-14.67,;19.7,-13.92,;19.71,-12.37,;18.38,-11.59,;13.06,-14.65,;13.07,-16.2,;14.4,-16.97,;11.73,-16.98,;10.39,-16.21,;8.92,-16.68,;8.16,-18.02,;6.63,-18.03,;5.85,-16.7,;5.87,-19.37,;6.66,-20.7,;8.2,-20.68,;8.95,-19.33,;10.49,-19.31,)|
Show InChI InChI=1S/C21H25Cl2N5O/c1-13-12-18(25-9-8-24-15-6-10-29-11-7-15)28-21(26-13)19(14(2)27-28)20-16(22)4-3-5-17(20)23/h3-5,12,15,24-25H,6-11H2,1-2H3
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7n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-PYY from human recombinant NPY Y1 receptor overexpressed in membrane of Sf9 cells


Bioorg Med Chem Lett 21: 2641-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.116
BindingDB Entry DOI: 10.7270/Q2BP0336
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50414669
PNG
(CHEMBL552796)
Show SMILES CC(C)n1nc(C(=O)NCC2CCNCC2)c2ccccc12
Show InChI InChI=1S/C17H24N4O/c1-12(2)21-15-6-4-3-5-14(15)16(20-21)17(22)19-11-13-7-9-18-10-8-13/h3-6,12-13,18H,7-11H2,1-2H3,(H,19,22)
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7.94n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting


J Med Chem 52: 5330-43 (2009)


Article DOI: 10.1021/jm900881j
BindingDB Entry DOI: 10.7270/Q2CF9RBH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50414724
PNG
(CHEMBL538956)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)NC(=O)c1cc3ccccc3n(C(C)C)c1=O)N2CCCCCCCN1CCN(CC1)C(=O)OCC |r|
Show InChI InChI=1S/C34H51N5O4/c1-4-43-34(42)37-20-18-36(19-21-37)16-10-6-5-7-11-17-38-28-14-15-29(38)24-27(23-28)35-32(40)30-22-26-12-8-9-13-31(26)39(25(2)3)33(30)41/h8-9,12-13,22,25,27-29H,4-7,10-11,14-21,23-24H2,1-3H3,(H,35,40)/t27-,28+,29-
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7.94n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting


J Med Chem 52: 5330-43 (2009)


Article DOI: 10.1021/jm900881j
BindingDB Entry DOI: 10.7270/Q2CF9RBH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50388696
PNG
(CHEMBL2059587)
Show SMILES CC(C)n1nc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3C[C@H](O)CN2CCN(CC2)S(C)(=O)=O)c2ccccc12 |r,THB:17:16:9.15.10:12.13|
Show InChI InChI=1S/C26H40N6O4S/c1-18(2)32-24-7-5-4-6-23(24)25(28-32)26(34)27-19-14-20-8-9-21(15-19)31(20)17-22(33)16-29-10-12-30(13-11-29)37(3,35)36/h4-7,18-22,33H,8-17H2,1-3H3,(H,27,34)/t19-,20+,21-,22-/m1/s1
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7.94n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in HEK293 cells


Bioorg Med Chem Lett 22: 4849-53 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.034
BindingDB Entry DOI: 10.7270/Q20V8DVF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50414731
PNG
(CHEMBL555222)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)NC(=O)c1cc3ccccc3n(C(C)C)c1=O)N2CCCN1CCN(CC1)c1ccccc1 |r|
Show InChI InChI=1S/C33H43N5O2/c1-24(2)38-31-12-7-6-9-25(31)21-30(33(38)40)32(39)34-26-22-28-13-14-29(23-26)37(28)16-8-15-35-17-19-36(20-18-35)27-10-4-3-5-11-27/h3-7,9-12,21,24,26,28-29H,8,13-20,22-23H2,1-2H3,(H,34,39)/t26-,28+,29-
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7.94n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting


J Med Chem 52: 5330-43 (2009)


Article DOI: 10.1021/jm900881j
BindingDB Entry DOI: 10.7270/Q2CF9RBH
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50342727
PNG
(CHEMBL1771261 | N1-(3-(2,6-dichloro-4-propoxypheny...)
Show SMILES CCCOc1cc(Cl)c(-c2c(C)nn3c(NCCNC4CCOCC4)cc(C)nc23)c(Cl)c1 |(5.54,-21.28,;7.08,-21.27,;7.87,-22.59,;9.41,-22.57,;10.16,-21.23,;9.38,-19.9,;10.14,-18.56,;9.36,-17.24,;11.67,-18.56,;12.43,-17.22,;11.52,-15.96,;9.98,-15.96,;12.43,-14.71,;13.9,-15.19,;15.23,-14.43,;15.23,-12.89,;16.56,-12.11,;17.9,-12.88,;19.23,-12.11,;20.56,-12.89,;20.54,-14.43,;21.86,-15.21,;23.2,-14.45,;23.22,-12.91,;21.89,-12.12,;16.57,-15.19,;16.57,-16.74,;17.91,-17.51,;15.24,-17.51,;13.9,-16.74,;12.46,-19.87,;14,-19.85,;11.71,-21.21,)|
Show InChI InChI=1S/C24H31Cl2N5O2/c1-4-9-33-18-13-19(25)23(20(26)14-18)22-16(3)30-31-21(12-15(2)29-24(22)31)28-8-7-27-17-5-10-32-11-6-17/h12-14,17,27-28H,4-11H2,1-3H3
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8n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-PYY from human recombinant NPY Y1 receptor overexpressed in membrane of Sf9 cells


Bioorg Med Chem Lett 21: 2641-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.116
BindingDB Entry DOI: 10.7270/Q2BP0336
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50388698
PNG
(CHEMBL2059590)
Show SMILES CC(C)n1nc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3CCN2CCN(CC2)C(C)=O)c2ccccc12 |r,THB:17:16:9.15.10:12.13|
Show InChI InChI=1S/C26H38N6O2/c1-18(2)32-24-7-5-4-6-23(24)25(28-32)26(34)27-20-16-21-8-9-22(17-20)31(21)15-12-29-10-13-30(14-11-29)19(3)33/h4-7,18,20-22H,8-17H2,1-3H3,(H,27,34)/t20-,21+,22-
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10n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from human recombinant 5HT4c receptor expressed in HEK293 cells


Bioorg Med Chem Lett 22: 6048-52 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.051
BindingDB Entry DOI: 10.7270/Q2X63P1X
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50388698
PNG
(CHEMBL2059590)
Show SMILES CC(C)n1nc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3CCN2CCN(CC2)C(C)=O)c2ccccc12 |r,THB:17:16:9.15.10:12.13|
Show InChI InChI=1S/C26H38N6O2/c1-18(2)32-24-7-5-4-6-23(24)25(28-32)26(34)27-20-16-21-8-9-22(17-20)31(21)15-12-29-10-13-30(14-11-29)19(3)33/h4-7,18,20-22H,8-17H2,1-3H3,(H,27,34)/t20-,21+,22-
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10n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in HEK293 cells


Bioorg Med Chem Lett 22: 4849-53 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.034
BindingDB Entry DOI: 10.7270/Q20V8DVF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50414704
PNG
(CHEMBL562902)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCCN2CCCCC2)CC1
Show InChI InChI=1S/C23H37ClN4O2/c1-30-22-17-21(25)20(24)16-19(22)23(29)26-18-8-14-28(15-9-18)13-7-3-6-12-27-10-4-2-5-11-27/h16-18H,2-15,25H2,1H3,(H,26,29)
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10n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting


J Med Chem 52: 5330-43 (2009)


Article DOI: 10.1021/jm900881j
BindingDB Entry DOI: 10.7270/Q2CF9RBH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50414726
PNG
(CHEMBL555693)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)NC(=O)c1cc3ccccc3n(C(C)C)c1=O)N2CCCCCCCN1CCN(CC1)S(C)(=O)=O |r|
Show InChI InChI=1S/C32H49N5O4S/c1-24(2)37-30-12-8-7-11-25(30)21-29(32(37)39)31(38)33-26-22-27-13-14-28(23-26)36(27)16-10-6-4-5-9-15-34-17-19-35(20-18-34)42(3,40)41/h7-8,11-12,21,24,26-28H,4-6,9-10,13-20,22-23H2,1-3H3,(H,33,38)/t26-,27+,28-
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10n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting


J Med Chem 52: 5330-43 (2009)


Article DOI: 10.1021/jm900881j
BindingDB Entry DOI: 10.7270/Q2CF9RBH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50388702
PNG
(CHEMBL2059589)
Show SMILES CC(C)n1nc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3CCN2CCN(CC2)S(C)(=O)=O)c2ccccc12 |r,THB:17:16:9.15.10:12.13|
Show InChI InChI=1S/C25H38N6O3S/c1-18(2)31-23-7-5-4-6-22(23)24(27-31)25(32)26-19-16-20-8-9-21(17-19)30(20)15-12-28-10-13-29(14-11-28)35(3,33)34/h4-7,18-21H,8-17H2,1-3H3,(H,26,32)/t19-,20+,21-
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12.6n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in HEK293 cells


Bioorg Med Chem Lett 22: 4849-53 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.034
BindingDB Entry DOI: 10.7270/Q20V8DVF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50388687
PNG
(CHEMBL538635)
Show SMILES CC(C)n1c2ccccc2cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3C[C@@H](O)CN2CCN(CC2)S(C)(=O)=O)c1=O |r,THB:23:22:15.21.16:18.19|
Show InChI InChI=1S/C28H41N5O5S/c1-19(2)33-26-7-5-4-6-20(26)14-25(28(33)36)27(35)29-21-15-22-8-9-23(16-21)32(22)18-24(34)17-30-10-12-31(13-11-30)39(3,37)38/h4-7,14,19,21-24,34H,8-13,15-18H2,1-3H3,(H,29,35)/t21-,22+,23-,24-/m0/s1
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12.6n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in HEK293 cells


Bioorg Med Chem Lett 22: 4849-53 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.034
BindingDB Entry DOI: 10.7270/Q20V8DVF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50388687
PNG
(CHEMBL538635)
Show SMILES CC(C)n1c2ccccc2cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3C[C@@H](O)CN2CCN(CC2)S(C)(=O)=O)c1=O |r,THB:23:22:15.21.16:18.19|
Show InChI InChI=1S/C28H41N5O5S/c1-19(2)33-26-7-5-4-6-20(26)14-25(28(33)36)27(35)29-21-15-22-8-9-23(16-21)32(22)18-24(34)17-30-10-12-31(13-11-30)39(3,37)38/h4-7,14,19,21-24,34H,8-13,15-18H2,1-3H3,(H,29,35)/t21-,22+,23-,24-/m0/s1
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12.6n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from human recombinant 5HT4c receptor expressed in HEK293 cells


Bioorg Med Chem Lett 22: 6048-52 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.051
BindingDB Entry DOI: 10.7270/Q2X63P1X
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50388687
PNG
(CHEMBL538635)
Show SMILES CC(C)n1c2ccccc2cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3C[C@@H](O)CN2CCN(CC2)S(C)(=O)=O)c1=O |r,THB:23:22:15.21.16:18.19|
Show InChI InChI=1S/C28H41N5O5S/c1-19(2)33-26-7-5-4-6-20(26)14-25(28(33)36)27(35)29-21-15-22-8-9-23(16-21)32(22)18-24(34)17-30-10-12-31(13-11-30)39(3,37)38/h4-7,14,19,21-24,34H,8-13,15-18H2,1-3H3,(H,29,35)/t21-,22+,23-,24-/m0/s1
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12.6n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting


J Med Chem 52: 5330-43 (2009)


Article DOI: 10.1021/jm900881j
BindingDB Entry DOI: 10.7270/Q2CF9RBH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50414695
PNG
(CHEMBL559317)
Show SMILES [H][C@@]12CC[C@]([H])(CC(C1)NC(=O)c1cc3ccccc3n(C(C)C)c1=O)N2CCCCCN1C(=O)c2ccccc2C1=O |r|
Show InChI InChI=1S/C33H38N4O4/c1-21(2)37-29-13-7-4-10-22(29)18-28(33(37)41)30(38)34-23-19-24-14-15-25(20-23)35(24)16-8-3-9-17-36-31(39)26-11-5-6-12-27(26)32(36)40/h4-7,10-13,18,21,23-25H,3,8-9,14-17,19-20H2,1-2H3,(H,34,38)/t24-,25-/m1/s1
UniProtKB/SwissProt

antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
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15.8n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting


J Med Chem 52: 5330-43 (2009)


Article DOI: 10.1021/jm900881j
BindingDB Entry DOI: 10.7270/Q2CF9RBH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50414711
PNG
(CHEMBL558261)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCCCCCN2CCN(CC2)S(C)(=O)=O)CC1
Show InChI InChI=1S/C26H44ClN5O4S/c1-36-25-20-24(28)23(27)19-22(25)26(33)29-21-9-13-30(14-10-21)11-7-5-3-4-6-8-12-31-15-17-32(18-16-31)37(2,34)35/h19-21H,3-18,28H2,1-2H3,(H,29,33)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
15.8n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting


J Med Chem 52: 5330-43 (2009)


Article DOI: 10.1021/jm900881j
BindingDB Entry DOI: 10.7270/Q2CF9RBH
More data for this
Ligand-Target Pair
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