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Compile Data Set for Download or QSAR

Found 7 hits of Enz. Inhib. data with enzyme = '5-hydroxytryptamine receptor 4 (5-HT4)' and Substrate = 'BDBM29525'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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))
BDBM29531
PNG
(ML10302 scaffold, 9{b;w})
Show SMILES COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)CCCNS(=O)(=O)c2ccc(C)cc2)CC1
Show InChI InChI=1S/C27H37ClN4O6S/c1-19-5-7-21(8-6-19)39(35,36)31-11-3-4-26(33)30-18-20-9-12-32(13-10-20)14-15-38-27(34)22-16-23(28)24(29)17-25(22)37-2/h5-8,16-17,20,31H,3-4,9-15,18,29H2,1-2H3,(H,30,33)
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2 -11.9n/an/a 68n/an/a7.425



CNRS



Assay Description
Radioligand binding studies were performed in buffer contains test compound, [3H]-GR113808, and receptor C6 glial cell membrane preparation. Nonspeci...


J Med Chem 52: 2214-25 (2009)


Article DOI: 10.1021/jm801327q
BindingDB Entry DOI: 10.7270/Q2QF8R6F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM29526
PNG
(2-Piperidinoethyl 4-amino-5-chloro-2-methoxybenzoa...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCCC1
Show InChI InChI=1S/C15H21ClN2O3/c1-20-14-10-13(17)12(16)9-11(14)15(19)21-8-7-18-5-3-2-4-6-18/h9-10H,2-8,17H2,1H3
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Article
PubMed
5 -11.3n/an/a 51n/an/a7.425



CNRS



Assay Description
Radioligand binding studies were performed in buffer contains test compound, [3H]-GR113808, and receptor C6 glial cell membrane preparation. Nonspeci...


J Med Chem 52: 2214-25 (2009)


Article DOI: 10.1021/jm801327q
BindingDB Entry DOI: 10.7270/Q2QF8R6F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM29527
PNG
(ML10302 scaffold, 9{a;q})
Show SMILES COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CC1)NC(=O)Cc1ccccc1Cl
Show InChI InChI=1S/C23H27Cl2N3O4/c1-31-21-14-20(26)19(25)13-17(21)23(30)32-11-10-28-8-6-16(7-9-28)27-22(29)12-15-4-2-3-5-18(15)24/h2-5,13-14,16H,6-12,26H2,1H3,(H,27,29)
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PubMed
5 -11.3n/an/a 18n/an/a7.425



CNRS



Assay Description
Radioligand binding studies were performed in buffer contains test compound, [3H]-GR113808, and receptor C6 glial cell membrane preparation. Nonspeci...


J Med Chem 52: 2214-25 (2009)


Article DOI: 10.1021/jm801327q
BindingDB Entry DOI: 10.7270/Q2QF8R6F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM29530
PNG
(ML10302 scaffold, 19)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CC1)NC(=O)CCCNCCCc1ccccc1
Show InChI InChI=1S/C28H39ClN4O4/c1-36-26-20-25(30)24(29)19-23(26)28(35)37-18-17-33-15-11-22(12-16-33)32-27(34)10-6-14-31-13-5-9-21-7-3-2-4-8-21/h2-4,7-8,19-20,22,31H,5-6,9-18,30H2,1H3,(H,32,34)
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12 -10.8n/an/an/an/an/a7.425



CNRS



Assay Description
Radioligand binding studies were performed in buffer contains test compound, [3H]-GR113808, and receptor C6 glial cell membrane preparation. Nonspeci...


J Med Chem 52: 2214-25 (2009)


Article DOI: 10.1021/jm801327q
BindingDB Entry DOI: 10.7270/Q2QF8R6F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM29529
PNG
(ML10302 scaffold, 14)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CC1)NC(=O)CCCNCCCc1ccc(CCCNCCCC(=O)NC2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)cc1
Show InChI InChI=1S/C50H72Cl2N8O8/c1-65-45-33-43(53)41(51)31-39(45)49(63)67-29-27-59-23-15-37(16-24-59)57-47(61)9-5-21-55-19-3-7-35-11-13-36(14-12-35)8-4-20-56-22-6-10-48(62)58-38-17-25-60(26-18-38)28-30-68-50(64)40-32-42(52)44(54)34-46(40)66-2/h11-14,31-34,37-38,55-56H,3-10,15-30,53-54H2,1-2H3,(H,57,61)(H,58,62)
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PubMed
14 -10.7n/an/a 9n/an/a7.425



CNRS



Assay Description
Radioligand binding studies were performed in buffer contains test compound, [3H]-GR113808, and receptor C6 glial cell membrane preparation. Nonspeci...


J Med Chem 52: 2214-25 (2009)


Article DOI: 10.1021/jm801327q
BindingDB Entry DOI: 10.7270/Q2QF8R6F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM29528
PNG
(ML10302 scaffold, 9{a;y})
Show SMILES COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CC1)NC(=O)CCCCCN1C(=O)c2cccc3c(N)ccc(C1=O)c23
Show InChI InChI=1S/C33H38ClN5O6/c1-44-28-19-27(36)25(34)18-24(28)33(43)45-17-16-38-14-11-20(12-15-38)37-29(40)8-3-2-4-13-39-31(41)22-7-5-6-21-26(35)10-9-23(30(21)22)32(39)42/h5-7,9-10,18-20H,2-4,8,11-17,35-36H2,1H3,(H,37,40)
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Article
PubMed
111 -9.48n/an/a 4n/an/a7.425



CNRS



Assay Description
Radioligand binding studies were performed in buffer contains test compound, [3H]-GR113808, and receptor C6 glial cell membrane preparation. Nonspeci...


J Med Chem 52: 2214-25 (2009)


Article DOI: 10.1021/jm801327q
BindingDB Entry DOI: 10.7270/Q2QF8R6F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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KEGG
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PDB
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Article
PubMed
1.05E+3 -8.15n/an/a 12n/an/a7.425



CNRS



Assay Description
Radioligand binding studies were performed in buffer contains test compound, [3H]-GR113808, and receptor C6 glial cell membrane preparation. Nonspeci...


J Med Chem 52: 2214-25 (2009)


Article DOI: 10.1021/jm801327q
BindingDB Entry DOI: 10.7270/Q2QF8R6F
More data for this
Ligand-Target Pair