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Compile Data Set for Download or QSAR

Found 20 hits with Last Name = 'genov' and Initial = 'd'   
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


(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


(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


(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


(Homo sapiens (Human))
BDBM50391074
PNG
(CHEMBL2087326)
Show SMILES CC(C)n1c2ccccc2cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3CC(O)CNC(N)=O)c1=O |r,THB:23:22:15.21.16:19.18|
Show InChI InChI=1S/C24H33N5O4/c1-14(2)29-21-6-4-3-5-15(21)9-20(23(29)32)22(31)27-16-10-17-7-8-18(11-16)28(17)13-19(30)12-26-24(25)33/h3-6,9,14,16-19,30H,7-8,10-13H2,1-2H3,(H,27,31)(H3,25,26,33)/t16-,17+,18-,19?
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15.8n/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


(Homo sapiens (Human))
BDBM50391069
PNG
(TD-5108 | VELUSETRAG)
Show SMILES CC(C)n1c2ccccc2cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3C[C@@H](O)CN(C)S(C)(=O)=O)c1=O |r,THB:23:22:15.21.16:18.19|
Show InChI InChI=1S/C25H36N4O5S/c1-16(2)29-23-8-6-5-7-17(23)11-22(25(29)32)24(31)26-18-12-19-9-10-20(13-18)28(19)15-21(30)14-27(3)35(4,33)34/h5-8,11,16,18-21,30H,9-10,12-15H2,1-4H3,(H,26,31)/t18-,19+,20-,21-/m0/s1
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19.9n/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


(Homo sapiens (Human))
BDBM50391065
PNG
(CHEMBL2087336)
Show SMILES CC(C)n1c2ccccc2cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3C[C@H](O)CN(C)S(C)(=O)=O)c1=O |r,THB:23:22:15.21.16:19.18|
Show InChI InChI=1S/C25H36N4O5S/c1-16(2)29-23-8-6-5-7-17(23)11-22(25(29)32)24(31)26-18-12-19-9-10-20(13-18)28(19)15-21(30)14-27(3)35(4,33)34/h5-8,11,16,18-21,30H,9-10,12-15H2,1-4H3,(H,26,31)/t18-,19+,20-,21-/m1/s1
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19.9n/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


(Homo sapiens (Human))
BDBM50391068
PNG
(CHEMBL2087334)
Show SMILES CC(C)n1c2ccccc2cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3CC(O)CNS(C)(=O)=O)c1=O |r,THB:23:22:15.21.16:19.18|
Show InChI InChI=1S/C24H34N4O5S/c1-15(2)28-22-7-5-4-6-16(22)10-21(24(28)31)23(30)26-17-11-18-8-9-19(12-17)27(18)14-20(29)13-25-34(3,32)33/h4-7,10,15,17-20,25,29H,8-9,11-14H2,1-3H3,(H,26,30)/t17-,18+,19-,20?
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19.9n/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


(Homo sapiens (Human))
BDBM50391067
PNG
(CHEMBL2087328)
Show SMILES CNC(=O)NCC(O)CN1[C@H]2CC[C@@H]1C[C@@H](C2)NC(=O)c1cc2ccccc2n(C(C)C)c1=O |r,THB:8:9:15.14.16:12.11|
Show InChI InChI=1S/C25H35N5O4/c1-15(2)30-22-7-5-4-6-16(22)10-21(24(30)33)23(32)28-17-11-18-8-9-19(12-17)29(18)14-20(31)13-27-25(34)26-3/h4-7,10,15,17-20,31H,8-9,11-14H2,1-3H3,(H,28,32)(H2,26,27,34)/t17-,18+,19-,20?
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25.1n/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: 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


(Homo sapiens (Human))
BDBM50391070
PNG
(CHEMBL2087324)
Show SMILES CC(C)n1c2ccccc2cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3CC(O)CNC(C)=O)c1=O |r,THB:23:22:15.21.16:19.18|
Show InChI InChI=1S/C25H34N4O4/c1-15(2)29-23-7-5-4-6-17(23)10-22(25(29)33)24(32)27-18-11-19-8-9-20(12-18)28(19)14-21(31)13-26-16(3)30/h4-7,10,15,18-21,31H,8-9,11-14H2,1-3H3,(H,26,30)(H,27,32)/t18-,19+,20-,21?
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31.6n/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


(Homo sapiens (Human))
BDBM50391073
PNG
(CHEMBL2087333)
Show SMILES COC(=O)N(C)CC(O)CN1[C@H]2CC[C@@H]1C[C@@H](C2)NC(=O)c1cc2ccccc2n(C(C)C)c1=O |r,THB:9:10:16.15.17:13.12|
Show InChI InChI=1S/C26H36N4O5/c1-16(2)30-23-8-6-5-7-17(23)11-22(25(30)33)24(32)27-18-12-19-9-10-20(13-18)29(19)15-21(31)14-28(3)26(34)35-4/h5-8,11,16,18-21,31H,9-10,12-15H2,1-4H3,(H,27,32)/t18-,19+,20-,21?
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39.8n/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


(Homo sapiens (Human))
BDBM50391066
PNG
(CHEMBL2087325)
Show SMILES CC(C)n1c2ccccc2cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3CC(O)CN(C)C(C)=O)c1=O |r,THB:23:22:15.21.16:19.18|
Show InChI InChI=1S/C26H36N4O4/c1-16(2)30-24-8-6-5-7-18(24)11-23(26(30)34)25(33)27-19-12-20-9-10-21(13-19)29(20)15-22(32)14-28(4)17(3)31/h5-8,11,16,19-22,32H,9-10,12-15H2,1-4H3,(H,27,33)/t19-,20+,21-,22?
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39.8n/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


(Homo sapiens (Human))
BDBM50391065
PNG
(CHEMBL2087336)
Show SMILES CC(C)n1c2ccccc2cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3C[C@H](O)CN(C)S(C)(=O)=O)c1=O |r,THB:23:22:15.21.16:19.18|
Show InChI InChI=1S/C25H36N4O5S/c1-16(2)29-23-8-6-5-7-17(23)11-22(25(29)32)24(31)26-18-12-19-9-10-20(13-18)28(19)15-21(30)14-27(3)35(4,33)34/h5-8,11,16,18-21,30H,9-10,12-15H2,1-4H3,(H,26,31)/t18-,19+,20-,21-/m1/s1
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50.1n/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: 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


(Homo sapiens (Human))
BDBM50391064
PNG
(CHEMBL2087332)
Show SMILES COC(=O)NCC(O)CN1[C@H]2CC[C@@H]1C[C@@H](C2)NC(=O)c1cc2ccccc2n(C(C)C)c1=O |r,THB:8:9:15.14.16:12.11|
Show InChI InChI=1S/C25H34N4O5/c1-15(2)29-22-7-5-4-6-16(22)10-21(24(29)32)23(31)27-17-11-18-8-9-19(12-17)28(18)14-20(30)13-26-25(33)34-3/h4-7,10,15,17-20,30H,8-9,11-14H2,1-3H3,(H,26,33)(H,27,31)/t17-,18+,19-,20?
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50.1n/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: 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


(Homo sapiens (Human))
BDBM50391063
PNG
(CHEMBL2087331)
Show SMILES CC(C)n1c2ccccc2cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3CC(O)CN(C)C(=O)N(C)C)c1=O |r,THB:23:22:15.21.16:19.18|
Show InChI InChI=1S/C27H39N5O4/c1-17(2)32-24-9-7-6-8-18(24)12-23(26(32)35)25(34)28-19-13-20-10-11-21(14-19)31(20)16-22(33)15-30(5)27(36)29(3)4/h6-9,12,17,19-22,33H,10-11,13-16H2,1-5H3,(H,28,34)/t19-,20+,21-,22?
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50.1n/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: 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


(Homo sapiens (Human))
BDBM50391072
PNG
(CHEMBL2087327)
Show SMILES CC(C)n1c2ccccc2cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3CC(O)CN(C)C(N)=O)c1=O |r,THB:23:22:15.21.16:19.18|
Show InChI InChI=1S/C25H35N5O4/c1-15(2)30-22-7-5-4-6-16(22)10-21(24(30)33)23(32)27-17-11-18-8-9-19(12-17)29(18)14-20(31)13-28(3)25(26)34/h4-7,10,15,17-20,31H,8-9,11-14H2,1-3H3,(H2,26,34)(H,27,32)/t17-,18+,19-,20?
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50.1n/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: 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


(Homo sapiens (Human))
BDBM50391071
PNG
(CHEMBL2087329)
Show SMILES CNC(=O)N(C)CC(O)CN1[C@H]2CC[C@@H]1C[C@@H](C2)NC(=O)c1cc2ccccc2n(C(C)C)c1=O |r,THB:9:10:16.15.17:13.12|
Show InChI InChI=1S/C26H37N5O4/c1-16(2)31-23-8-6-5-7-17(23)11-22(25(31)34)24(33)28-18-12-19-9-10-20(13-18)30(19)15-21(32)14-29(4)26(35)27-3/h5-8,11,16,18-21,32H,9-10,12-15H2,1-4H3,(H,27,35)(H,28,33)/t18-,19+,20-,21?
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100n/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


(Homo sapiens (Human))
BDBM50388686
PNG
(CHEMBL74656)
Show SMILES CO[C@@H]1CN(CCCOc2ccc(F)cc2)CC[C@@H]1NC(=O)c1cc(Cl)c(N)cc1OC |r|
Show InChI InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22+/m0/s1
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100n/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


(Homo sapiens (Human))
BDBM50391062
PNG
(CHEMBL2087330)
Show SMILES CC(C)n1c2ccccc2cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3CC(O)CNC(=O)N(C)C)c1=O |r,THB:23:22:15.21.16:19.18|
Show InChI InChI=1S/C26H37N5O4/c1-16(2)31-23-8-6-5-7-17(23)11-22(25(31)34)24(33)28-18-12-19-9-10-20(13-18)30(19)15-21(32)14-27-26(35)29(3)4/h5-8,11,16,18-21,32H,9-10,12-15H2,1-4H3,(H,27,35)(H,28,33)/t18-,19+,20-,21?
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antibodypedia
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100n/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


(GUINEA PIG)
BDBM50391069
PNG
(TD-5108 | VELUSETRAG)
Show SMILES CC(C)n1c2ccccc2cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3C[C@@H](O)CN(C)S(C)(=O)=O)c1=O |r,THB:23:22:15.21.16:18.19|
Show InChI InChI=1S/C25H36N4O5S/c1-16(2)29-23-8-6-5-7-17(23)11-22(25(29)32)24(31)26-18-12-19-9-10-20(13-18)28(19)15-21(30)14-27(3)35(4,33)34/h5-8,11,16,18-21,30H,9-10,12-15H2,1-4H3,(H,26,31)/t18-,19+,20-,21-/m0/s1
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n/an/an/an/a 12.6n/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at 5HT4 receptor in guinea pig colonic longitudinal muscle/myentric plexus assessed as contraction


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


(GUINEA PIG)
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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PubMed
n/an/an/an/a 6.31n/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at 5HT4 receptor in guinea pig colonic longitudinal muscle/myentric plexus assessed as contraction


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