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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 378.4
BDBM50199356
Wt: 348.4
BDBM50311418
Wt: 385.5
BDBM50311420
Wt: 360.4
BDBM50311421
Wt: 374.4
BDBM50415661
Wt: 351.4
BDBM50415665
Wt: 357.5
BDBM50415666
Wt: 301.4
BDBM50415667
Wt: 357.5
BDBM50415682
Wt: 380.4
BDBM50415683
Wt: 366.4
BDBM50415684
Wt: 352.4
BDBM50415685
Wt: 352.4
BDBM50415686
Wt: 372.5
BDBM50415688
Wt: 358.4
BDBM50415694
Displayed 1 to 15 (of 347 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 24 hits in this display   
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
Motilin receptor


(Homo sapiens (Human))
BDBM50199356
PNG
((S)-2-((R)-2-((R)-2-amino-3-(4-hydroxyphenyl)propa...)
Show SMILES CCC[C@H](NC(=O)[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(C)C)C(N)=O
Show InChI InChI=1S/C19H30N4O4/c1-4-5-15(17(21)25)22-19(27)16(11(2)3)23-18(26)14(20)10-12-6-8-13(24)9-7-12/h6-9,11,14-16,24H,4-5,10,20H2,1-3H3,(H2,21,25)(H,22,27)(H,23,26)/t14-,15+,16-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Tranzyme Pharma Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]motilin from human MOTR


J Med Chem 49: 7190-7 (2006)


Article DOI: 10.1021/jm0606600
BindingDB Entry DOI: 10.7270/Q2251JZH
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50311420
PNG
(7-((6-(piperidin-1-yl)pyridin-3-ylsulfonyl)methyl)...)
Show SMILES O=S(=O)(Cc1ccc2CCNCCc2c1)c1ccc(nc1)N1CCCCC1
Show InChI InChI=1S/C21H27N3O2S/c25-27(26,16-17-4-5-18-8-10-22-11-9-19(18)14-17)20-6-7-21(23-15-20)24-12-2-1-3-13-24/h4-7,14-15,22H,1-3,8-13,16H2
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n/an/a 1.10E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50311421
PNG
(7-((6-isopropoxypyridin-3-ylsulfonyl)methyl)-2,3,4...)
Show SMILES CC(C)Oc1ccc(cn1)S(=O)(=O)Cc1ccc2CCNCCc2c1
Show InChI InChI=1S/C19H24N2O3S/c1-14(2)24-19-6-5-18(12-21-19)25(22,23)13-15-3-4-16-7-9-20-10-8-17(16)11-15/h3-6,11-12,14,20H,7-10,13H2,1-2H3
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n/an/a 1.60E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50311418
PNG
(CHEMBL1080047 | N-(3-((1H-pyrazol-3-yl)methyl)-2,3...)
Show SMILES CC(C)S(=O)(=O)Nc1ccc2CCN(Cc3ccn[nH]3)CCc2c1
Show InChI InChI=1S/C17H24N4O2S/c1-13(2)24(22,23)20-16-4-3-14-6-9-21(10-7-15(14)11-16)12-17-5-8-18-19-17/h3-5,8,11,13,20H,6-7,9-10,12H2,1-2H3,(H,18,19)
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n/an/a 1.60E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50415666
PNG
(CHEMBL1078342)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)Cc1ccc2CCNCCc2c1
Show InChI InChI=1S/C21H27NO2S/c1-21(2,3)19-6-8-20(9-7-19)25(23,24)15-16-4-5-17-10-12-22-13-11-18(17)14-16/h4-9,14,22H,10-13,15H2,1-3H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human gherlin receptor


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50415667
PNG
(CHEMBL1077578)
Show SMILES O=S(=O)(Cc1ccc2CCNCCc2c1)c1ccccc1
Show InChI InChI=1S/C17H19NO2S/c19-21(20,17-4-2-1-3-5-17)13-14-6-7-15-8-10-18-11-9-16(15)12-14/h1-7,12,18H,8-11,13H2
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n/an/an/an/a>1.00E+4n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human gherlin receptor


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Motilin receptor


(Homo sapiens (Human))
BDBM50311420
PNG
(7-((6-(piperidin-1-yl)pyridin-3-ylsulfonyl)methyl)...)
Show SMILES O=S(=O)(Cc1ccc2CCNCCc2c1)c1ccc(nc1)N1CCCCC1
Show InChI InChI=1S/C21H27N3O2S/c25-27(26,16-17-4-5-18-8-10-22-11-9-19(18)14-17)20-6-7-21(23-15-20)24-12-2-1-3-13-24/h4-7,14-15,22H,1-3,8-13,16H2
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n/an/an/an/a 63.1n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Motilin receptor


(Homo sapiens (Human))
BDBM50415694
PNG
(CHEMBL266018)
Show SMILES CCCCc1ccc(cc1)S(=O)(=O)Nc1ccc2CCNCCc2c1
Show InChI InChI=1S/C20H26N2O2S/c1-2-3-4-16-5-9-20(10-6-16)25(23,24)22-19-8-7-17-11-13-21-14-12-18(17)15-19/h5-10,15,21-22H,2-4,11-14H2,1H3
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n/an/an/an/a 1.58E+3n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Motilin receptor


(Homo sapiens (Human))
BDBM50311421
PNG
(7-((6-isopropoxypyridin-3-ylsulfonyl)methyl)-2,3,4...)
Show SMILES CC(C)Oc1ccc(cn1)S(=O)(=O)Cc1ccc2CCNCCc2c1
Show InChI InChI=1S/C19H24N2O3S/c1-14(2)24-19-6-5-18(12-21-19)25(22,23)13-15-3-4-16-7-9-20-10-8-17(16)11-15/h3-6,11-12,14,20H,7-10,13H2,1-2H3
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n/an/an/an/a 158n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Motilin receptor


(Homo sapiens (Human))
BDBM50415665
PNG
(CHEMBL1078343)
Show SMILES O=S(=O)(Cc1ccc2CCNCCc2c1)c1ccc2ccccc2c1
Show InChI InChI=1S/C21H21NO2S/c23-25(24,21-8-7-17-3-1-2-4-19(17)14-21)15-16-5-6-18-9-11-22-12-10-20(18)13-16/h1-8,13-14,22H,9-12,15H2
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n/an/an/an/a 1.26E+3n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Motilin receptor


(Homo sapiens (Human))
BDBM50415666
PNG
(CHEMBL1078342)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)Cc1ccc2CCNCCc2c1
Show InChI InChI=1S/C21H27NO2S/c1-21(2,3)19-6-8-20(9-7-19)25(23,24)15-16-4-5-17-10-12-22-13-11-18(17)14-16/h4-9,14,22H,10-13,15H2,1-3H3
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n/an/an/an/a 3.16E+3n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Motilin receptor


(Homo sapiens (Human))
BDBM50415667
PNG
(CHEMBL1077578)
Show SMILES O=S(=O)(Cc1ccc2CCNCCc2c1)c1ccccc1
Show InChI InChI=1S/C17H19NO2S/c19-21(20,17-4-2-1-3-5-17)13-14-6-7-15-8-10-18-11-9-16(15)12-14/h1-7,12,18H,8-11,13H2
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n/an/an/an/a>1.26E+4n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Motilin receptor


(Homo sapiens (Human))
BDBM50415682
PNG
(CHEMBL1077736)
Show SMILES CCCCc1ccc(cc1)S(=O)(=O)Cc1ccc2CCNCCc2c1
Show InChI InChI=1S/C21H27NO2S/c1-2-3-4-17-6-9-21(10-7-17)25(23,24)16-18-5-8-19-11-13-22-14-12-20(19)15-18/h5-10,15,22H,2-4,11-14,16H2,1H3
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n/an/an/an/a 126n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Motilin receptor


(Homo sapiens (Human))
BDBM50415683
PNG
(CHEMBL1077734)
Show SMILES CN(Cc1ccc2CCNCCc2c1)C(=O)c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C22H28N4O2/c1-25(16-17-2-3-18-6-8-23-9-7-19(18)14-17)22(27)20-4-5-21(24-15-20)26-10-12-28-13-11-26/h2-5,14-15,23H,6-13,16H2,1H3
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n/an/an/an/a>1.26E+4n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Motilin receptor


(Homo sapiens (Human))
BDBM50415684
PNG
(CHEMBL1077733)
Show SMILES CN(C(=O)c1ccc(nc1)N1CCOCC1)c1ccc2CCNCCc2c1
Show InChI InChI=1S/C21H26N4O2/c1-24(19-4-2-16-6-8-22-9-7-17(16)14-19)21(26)18-3-5-20(23-15-18)25-10-12-27-13-11-25/h2-5,14-15,22H,6-13H2,1H3
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n/an/an/an/a>1.26E+4n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Motilin receptor


(Homo sapiens (Human))
BDBM50415685
PNG
(CHEMBL1078639)
Show SMILES O=C(Nc1ccc(nc1)N1CCOCC1)c1ccc2CCNCCc2c1
Show InChI InChI=1S/C20H24N4O2/c25-20(17-2-1-15-5-7-21-8-6-16(15)13-17)23-18-3-4-19(22-14-18)24-9-11-26-12-10-24/h1-4,13-14,21H,5-12H2,(H,23,25)
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n/an/an/an/a>1.26E+4n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Motilin receptor


(Homo sapiens (Human))
BDBM50415686
PNG
(CHEMBL1078540)
Show SMILES O=C(Nc1ccc2CCNCCc2c1)c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C20H24N4O2/c25-20(17-2-4-19(22-14-17)24-9-11-26-12-10-24)23-18-3-1-15-5-7-21-8-6-16(15)13-18/h1-4,13-14,21H,5-12H2,(H,23,25)
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n/an/an/an/a>1.26E+4n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Motilin receptor


(Homo sapiens (Human))
BDBM50415688
PNG
(CHEMBL1079261)
Show SMILES CCCCc1ccc(cc1)S(=O)(=O)N(C)c1ccc2CCNCCc2c1
Show InChI InChI=1S/C21H28N2O2S/c1-3-4-5-17-6-10-21(11-7-17)26(24,25)23(2)20-9-8-18-12-14-22-15-13-19(18)16-20/h6-11,16,22H,3-5,12-15H2,1-2H3
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n/an/an/an/a 2.51E+3n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Motilin receptor


(Homo sapiens (Human))
BDBM50311418
PNG
(CHEMBL1080047 | N-(3-((1H-pyrazol-3-yl)methyl)-2,3...)
Show SMILES CC(C)S(=O)(=O)Nc1ccc2CCN(Cc3ccn[nH]3)CCc2c1
Show InChI InChI=1S/C17H24N4O2S/c1-13(2)24(22,23)20-16-4-3-14-6-9-21(10-7-15(14)11-16)12-17-5-8-18-19-17/h3-5,8,11,13,20H,6-7,9-10,12H2,1-2H3,(H,18,19)
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n/an/an/an/a>1.26E+4n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50415665
PNG
(CHEMBL1078343)
Show SMILES O=S(=O)(Cc1ccc2CCNCCc2c1)c1ccc2ccccc2c1
Show InChI InChI=1S/C21H21NO2S/c23-25(24,21-8-7-17-3-1-2-4-19(17)14-21)15-16-5-6-18-9-11-22-12-10-20(18)13-16/h1-8,13-14,22H,9-12,15H2
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PubMed
n/an/an/an/a>1.00E+4n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human gherlin receptor


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50311421
PNG
(7-((6-isopropoxypyridin-3-ylsulfonyl)methyl)-2,3,4...)
Show SMILES CC(C)Oc1ccc(cn1)S(=O)(=O)Cc1ccc2CCNCCc2c1
Show InChI InChI=1S/C19H24N2O3S/c1-14(2)24-19-6-5-18(12-21-19)25(22,23)13-15-3-4-16-7-9-20-10-8-17(16)11-15/h3-6,11-12,14,20H,7-10,13H2,1-2H3
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PubMed
n/an/an/an/a>1.00E+3n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human gherlin receptor


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50415661
PNG
(CHEMBL1078462)
Show SMILES CC(C)COc1ccc(cn1)S(=O)(=O)Cc1ccc2CCNCCc2c1
Show InChI InChI=1S/C20H26N2O3S/c1-15(2)13-25-20-6-5-19(12-22-20)26(23,24)14-16-3-4-17-7-9-21-10-8-18(17)11-16/h3-6,11-12,15,21H,7-10,13-14H2,1-2H3
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n/an/an/an/a>1.00E+3n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human gherlin receptor


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50311420
PNG
(7-((6-(piperidin-1-yl)pyridin-3-ylsulfonyl)methyl)...)
Show SMILES O=S(=O)(Cc1ccc2CCNCCc2c1)c1ccc(nc1)N1CCCCC1
Show InChI InChI=1S/C21H27N3O2S/c25-27(26,16-17-4-5-18-8-10-22-11-9-19(18)14-17)20-6-7-21(23-15-20)24-12-2-1-3-13-24/h4-7,14-15,22H,1-3,8-13,16H2
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n/an/an/an/a>1.00E+3n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human gherlin receptor


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair
Motilin receptor


(Homo sapiens (Human))
BDBM50415661
PNG
(CHEMBL1078462)
Show SMILES CC(C)COc1ccc(cn1)S(=O)(=O)Cc1ccc2CCNCCc2c1
Show InChI InChI=1S/C20H26N2O3S/c1-15(2)13-25-20-6-5-19(12-22-20)26(23,24)14-16-3-4-17-7-9-21-10-8-18(17)11-16/h3-6,11-12,15,21H,7-10,13-14H2,1-2H3
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n/an/an/an/a 39.8n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay


Bioorg Med Chem Lett 19: 6452-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.027
BindingDB Entry DOI: 10.7270/Q2DV1K0C
More data for this
Ligand-Target Pair