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Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for entry = 50043539   
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 3A


(Homo sapiens (Human))
BDBM50388008
PNG
(CHEMBL2058426)
Show SMILES C\N=C1/N(C)C(=O)\C(=C/c2c[nH]c3cccc(Br)c23)N1C
Show InChI InChI=1S/C15H15BrN4O/c1-17-15-19(2)12(14(21)20(15)3)7-9-8-18-11-6-4-5-10(16)13(9)11/h4-8,18H,1-3H3/b12-7+,17-15-
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591n/an/an/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of [3H]GR65630 from human recombinant 5HT3 receptor expressed in HEKT cells


Bioorg Med Chem 21: 7083-90 (2013)


Article DOI: 10.1016/j.bmc.2013.09.011
BindingDB Entry DOI: 10.7270/Q2RJ4KXM
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50388016
PNG
(CHEMBL2058419)
Show SMILES CN1C(=N)N(C)\C(=C\c2c[nH]c3cccc(Br)c23)C1=O
Show InChI InChI=1S/C14H13BrN4O/c1-18-11(13(20)19(2)14(18)16)6-8-7-17-10-5-3-4-9(15)12(8)10/h3-7,16-17H,1-2H3/b11-6+,16-14?
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656n/an/an/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of [3H]GR65630 from human recombinant 5HT3 receptor expressed in HEKT cells


Bioorg Med Chem 21: 7083-90 (2013)


Article DOI: 10.1016/j.bmc.2013.09.011
BindingDB Entry DOI: 10.7270/Q2RJ4KXM
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50388015
PNG
(CHEMBL1170237)
Show SMILES CN1C(=N)N(C)\C(=C\c2c[nH]c3ccc(Br)cc23)C1=O
Show InChI InChI=1S/C14H13BrN4O/c1-18-12(13(20)19(2)14(18)16)5-8-7-17-11-4-3-9(15)6-10(8)11/h3-7,16-17H,1-2H3/b12-5+,16-14?
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1.00E+3n/an/an/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of [3H]GR65630 from human recombinant 5HT3 receptor expressed in HEKT cells


Bioorg Med Chem 21: 7083-90 (2013)


Article DOI: 10.1016/j.bmc.2013.09.011
BindingDB Entry DOI: 10.7270/Q2RJ4KXM
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50388014
PNG
(CHEMBL2058420)
Show SMILES CN1C(=N)N(C)\C(=C\c2c[nH]c3c(Br)cccc23)C1=O
Show InChI InChI=1S/C14H13BrN4O/c1-18-11(13(20)19(2)14(18)16)6-8-7-17-12-9(8)4-3-5-10(12)15/h3-7,16-17H,1-2H3/b11-6+,16-14?
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1.22E+3n/an/an/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of [3H]GR65630 from human recombinant 5HT3 receptor expressed in HEKT cells


Bioorg Med Chem 21: 7083-90 (2013)


Article DOI: 10.1016/j.bmc.2013.09.011
BindingDB Entry DOI: 10.7270/Q2RJ4KXM
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50388009
PNG
(METHYLAPLYSINOPSIN)
Show SMILES C\N=C1/N(C)C(=O)\C(=C/c2c[nH]c3ccccc23)N1C
Show InChI InChI=1S/C15H16N4O/c1-16-15-18(2)13(14(20)19(15)3)8-10-9-17-12-7-5-4-6-11(10)12/h4-9,17H,1-3H3/b13-8+,16-15-
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PubMed
1.51E+3n/an/an/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of [3H]GR65630 from human recombinant 5HT3 receptor expressed in HEKT cells


Bioorg Med Chem 21: 7083-90 (2013)


Article DOI: 10.1016/j.bmc.2013.09.011
BindingDB Entry DOI: 10.7270/Q2RJ4KXM
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50388007
PNG
(CHEMBL2058427)
Show SMILES C\N=C1/N(C)C(=O)\C(=C/c2c[nH]c3ccc(Br)cc23)N1C
Show InChI InChI=1S/C15H15BrN4O/c1-17-15-19(2)13(14(21)20(15)3)6-9-8-18-12-5-4-10(16)7-11(9)12/h4-8,18H,1-3H3/b13-6+,17-15-
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2.62E+3n/an/an/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of [3H]GR65630 from human recombinant 5HT3 receptor expressed in HEKT cells


Bioorg Med Chem 21: 7083-90 (2013)


Article DOI: 10.1016/j.bmc.2013.09.011
BindingDB Entry DOI: 10.7270/Q2RJ4KXM
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50321885
PNG
((E)-5-((1H-Indol-3yl)methylene)-2-imino-1,3-dimeth...)
Show SMILES CN1C(=N)N(C)\C(=C\c2c[nH]c3ccccc23)C1=O
Show InChI InChI=1S/C14H14N4O/c1-17-12(13(19)18(2)14(17)15)7-9-8-16-11-6-4-3-5-10(9)11/h3-8,15-16H,1-2H3/b12-7+,15-14?
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PubMed
3.03E+3n/an/an/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of [3H]GR65630 from human recombinant 5HT3 receptor expressed in HEKT cells


Bioorg Med Chem 21: 7083-90 (2013)


Article DOI: 10.1016/j.bmc.2013.09.011
BindingDB Entry DOI: 10.7270/Q2RJ4KXM
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50387977
PNG
(CHEMBL2058415)
Show SMILES C\N=C1/NC(=O)\C(=C/c2c[nH]c3cccc(Br)c23)N1C
Show InChI InChI=1S/C14H13BrN4O/c1-16-14-18-13(20)11(19(14)2)6-8-7-17-10-5-3-4-9(15)12(8)10/h3-7,17H,1-2H3,(H,16,18,20)/b11-6+
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5.92E+3n/an/an/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of [3H]GR65630 from human recombinant 5HT3 receptor expressed in HEKT cells


Bioorg Med Chem 21: 7083-90 (2013)


Article DOI: 10.1016/j.bmc.2013.09.011
BindingDB Entry DOI: 10.7270/Q2RJ4KXM
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50388018
PNG
(CHEMBL2058416)
Show SMILES C\N=C1/NC(=O)\C(=C/c2c[nH]c3ccc(Br)cc23)N1C
Show InChI InChI=1S/C14H13BrN4O/c1-16-14-18-13(20)12(19(14)2)5-8-7-17-11-4-3-9(15)6-10(8)11/h3-7,17H,1-2H3,(H,16,18,20)/b12-5+
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PubMed
6.18E+3n/an/an/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Displacement of [3H]GR65630 from human recombinant 5HT3 receptor expressed in HEKT cells


Bioorg Med Chem 21: 7083-90 (2013)


Article DOI: 10.1016/j.bmc.2013.09.011
BindingDB Entry DOI: 10.7270/Q2RJ4KXM
More data for this
Ligand-Target Pair