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Compile Data Set for Download or QSAR

Found 410 hits with Last Name = 'van muijlwijk-koezen' and Initial = 'je'   
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))
BDBM50397290
PNG
(CHEMBL475331 | VUF-10147)
Show SMILES CN1CCN(CC1)c1nc(N)c2ccccc2n1
Show InChI InChI=1S/C13H17N5/c1-17-6-8-18(9-7-17)13-15-11-5-3-2-4-10(11)12(14)16-13/h2-5H,6-9H2,1H3,(H2,14,15,16)
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0.0513n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine


J Med Chem 55: 8603-14 (2012)


Article DOI: 10.1021/jm300801u
BindingDB Entry DOI: 10.7270/Q2RF5W5T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50053631
PNG
(2-(4-Methyl-piperazin-1-yl)-quinoline | 2-(4-methy...)
Show SMILES CN1CCN(CC1)c1ccc2ccccc2n1
Show InChI InChI=1S/C14H17N3/c1-16-8-10-17(11-9-16)14-7-6-12-4-2-3-5-13(12)15-14/h2-7H,8-11H2,1H3
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0.457n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine


J Med Chem 55: 8603-14 (2012)


Article DOI: 10.1021/jm300801u
BindingDB Entry DOI: 10.7270/Q2RF5W5T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50397307
PNG
(CHEMBL489062 | VUF-10349)
Show SMILES CNc1nc(nc2ccc(Cl)cc12)N1CCN(C)CC1
Show InChI InChI=1S/C14H18ClN5/c1-16-13-11-9-10(15)3-4-12(11)17-14(18-13)20-7-5-19(2)6-8-20/h3-4,9H,5-8H2,1-2H3,(H,16,17,18)
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1.12n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine


J Med Chem 55: 8603-14 (2012)


Article DOI: 10.1021/jm300801u
BindingDB Entry DOI: 10.7270/Q2RF5W5T
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50207816
PNG
(CHEMBL273094 | N-(2-Amino-ethyl)-2-[4-(2,6-dioxo-1...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)NCCN)cc1
Show InChI InChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25)
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1.20n/an/an/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical membrane


J Med Chem 44: 749-62 (2001)


BindingDB Entry DOI: 10.7270/Q2H132Q0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50397291
PNG
(CHEMBL443764 | VUF-10249)
Show SMILES CN1CCN(CC1)c1ncc2ccccc2n1
Show InChI InChI=1S/C13H16N4/c1-16-6-8-17(9-7-16)13-14-10-11-4-2-3-5-12(11)15-13/h2-5,10H,6-9H2,1H3
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1.35n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine


J Med Chem 55: 8603-14 (2012)


Article DOI: 10.1021/jm300801u
BindingDB Entry DOI: 10.7270/Q2RF5W5T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50397284
PNG
(CHEMBL2169970)
Show SMILES CN1CCN(CC1)c1cc(N)c2ccccc2n1
Show InChI InChI=1S/C14H18N4/c1-17-6-8-18(9-7-17)14-10-12(15)11-4-2-3-5-13(11)16-14/h2-5,10H,6-9H2,1H3,(H2,15,16)
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1.45n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine


J Med Chem 55: 8603-14 (2012)


Article DOI: 10.1021/jm300801u
BindingDB Entry DOI: 10.7270/Q2RF5W5T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50419048
PNG
(CHEMBL1824048)
Show SMILES CN1CCC(CC1)=Cc1nc2ccc(Cl)cc2[nH]1 |(32.19,-17.45,;31.42,-18.78,;32.19,-20.12,;31.43,-21.45,;29.89,-21.45,;29.11,-20.13,;29.88,-18.79,;29.13,-22.78,;27.59,-22.79,;26.69,-24.05,;25.22,-23.58,;23.88,-24.36,;22.54,-23.59,;22.55,-22.04,;21.21,-21.27,;23.87,-21.27,;25.21,-22.04,;26.67,-21.55,)|
Show InChI InChI=1S/C14H16ClN3/c1-18-6-4-10(5-7-18)8-14-16-12-3-2-11(15)9-13(12)17-14/h2-3,8-9H,4-7H2,1H3,(H,16,17)
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1.58n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5-HT3AR expressed in HEK293 cells after 24 hrs by liquid scintillation counting


Bioorg Med Chem Lett 21: 5460-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.123
BindingDB Entry DOI: 10.7270/Q2ZC844K
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50397288
PNG
(CHEMBL2169966)
Show SMILES CN1CCN(CC1)c1cc2ccccc2cn1
Show InChI InChI=1S/C14H17N3/c1-16-6-8-17(9-7-16)14-10-12-4-2-3-5-13(12)11-15-14/h2-5,10-11H,6-9H2,1H3
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1.62n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine


J Med Chem 55: 8603-14 (2012)


Article DOI: 10.1021/jm300801u
BindingDB Entry DOI: 10.7270/Q2RF5W5T
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Aplysia Californica)
BDBM50080818
PNG
((-)-lobeline | 2-(6-(2-Hydroxy-2-phenylethyl)-1-me...)
Show SMILES CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1 |r|
Show InChI InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1
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2.51n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from Aplysia californica acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillat...


Bioorg Med Chem Lett 22: 1448-54 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.008
BindingDB Entry DOI: 10.7270/Q26Q1ZHD
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50397294
PNG
(CHEMBL489271 | VUF-10509)
Show SMILES CN1CCN(CC1)c1nc(NCc2ccc(N)cc2)c2cc(Cl)ccc2n1
Show InChI InChI=1S/C20H23ClN6/c1-26-8-10-27(11-9-26)20-24-18-7-4-15(21)12-17(18)19(25-20)23-13-14-2-5-16(22)6-3-14/h2-7,12H,8-11,13,22H2,1H3,(H,23,24,25)
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2.69n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine


J Med Chem 55: 8603-14 (2012)


Article DOI: 10.1021/jm300801u
BindingDB Entry DOI: 10.7270/Q2RF5W5T
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50417105
PNG
(CHEMBL1258240)
Show SMILES Brc1ccc(NC(=O)O[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)cc1 |r,wU:9.8,wD:16.18,TLB:17:16:12.11:14.15,THB:8:9:12.11:14.15,(27.75,3.41,;26.42,4.2,;25.08,3.44,;23.76,4.23,;23.78,5.77,;22.46,6.56,;21.11,5.81,;21.09,4.27,;19.79,6.6,;18.44,5.84,;16.97,6.48,;15.62,5.88,;15.35,4.48,;16.71,5.11,;16.46,7.02,;16.9,8.14,;18.25,4.46,;19.01,3.12,;18.23,1.79,;16.69,1.81,;15.91,.49,;16.66,-.85,;18.21,-.86,;18.99,.46,;25.12,6.53,;26.44,5.74,)|
Show InChI InChI=1S/C20H22BrN3O2/c21-16-3-5-17(6-4-16)23-20(25)26-19-15-7-10-24(11-8-15)18(19)12-14-2-1-9-22-13-14/h1-6,9,13,15,18-19H,7-8,10-12H2,(H,23,25)/t18-,19+/m0/s1
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2.69n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells


J Med Chem 53: 7192-201 (2010)


Article DOI: 10.1021/jm100834y
BindingDB Entry DOI: 10.7270/Q21J9C1V
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50393247
PNG
(CHEMBL1258006)
Show SMILES O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2o1 |r,wU:3.2,wD:10.12,TLB:11:10:6.5:8.9,THB:2:3:6.5:8.9,(5.71,-17.16,;5.73,-15.62,;4.4,-14.83,;3.06,-15.59,;1.59,-14.95,;.24,-15.55,;-.04,-16.95,;1.33,-16.32,;1.07,-14.41,;1.52,-13.3,;2.87,-16.97,;3.63,-18.31,;2.84,-19.64,;1.3,-19.62,;.52,-20.94,;1.28,-22.29,;2.83,-22.3,;3.61,-20.97,;7.07,-14.87,;7.24,-13.35,;8.76,-13.04,;9.54,-11.72,;11.07,-11.74,;11.83,-13.08,;11.04,-14.41,;9.51,-14.39,;8.47,-15.52,)|
Show InChI InChI=1S/C22H23N3O2/c26-22(20-13-17-5-1-2-6-19(17)27-20)24-21-16-7-10-25(11-8-16)18(21)12-15-4-3-9-23-14-15/h1-6,9,13-14,16,18,21H,7-8,10-12H2,(H,24,26)/t18-,21+/m0/s1
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2.75n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells


J Med Chem 53: 7192-201 (2010)


Article DOI: 10.1021/jm100834y
BindingDB Entry DOI: 10.7270/Q21J9C1V
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50397292
PNG
(CHEMBL454890 | VUF-10499)
Show SMILES CN1CCN(CC1)c1nc(NCc2ccoc2)c2cc(Cl)ccc2n1
Show InChI InChI=1S/C18H20ClN5O/c1-23-5-7-24(8-6-23)18-21-16-3-2-14(19)10-15(16)17(22-18)20-11-13-4-9-25-12-13/h2-4,9-10,12H,5-8,11H2,1H3,(H,20,21,22)
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2.82n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine


J Med Chem 55: 8603-14 (2012)


Article DOI: 10.1021/jm300801u
BindingDB Entry DOI: 10.7270/Q2RF5W5T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50397289
PNG
(CHEMBL2169965)
Show SMILES CNc1nc(nc2ccccc12)N1CCN(C)CC1
Show InChI InChI=1S/C14H19N5/c1-15-13-11-5-3-4-6-12(11)16-14(17-13)19-9-7-18(2)8-10-19/h3-6H,7-10H2,1-2H3,(H,15,16,17)
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2.95n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine


J Med Chem 55: 8603-14 (2012)


Article DOI: 10.1021/jm300801u
BindingDB Entry DOI: 10.7270/Q2RF5W5T
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50067081
PNG
(9-Fluoro-2-furan-2-yl-5,6-dihydro-[1,2,4]triazolo[...)
Show SMILES Nc1nc2ccc(F)cc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C13H8FN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16)
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3.30n/an/an/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM-241385 binding in adenosine A2A receptor of rat striatal membrane


J Med Chem 44: 749-62 (2001)


BindingDB Entry DOI: 10.7270/Q2H132Q0
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50088475
PNG
(1-(2-Methoxy-phenyl)-3-(2-pyridin-3-yl-quinazolin-...)
Show SMILES COc1ccccc1NC(=O)Nc1nc(nc2ccccc12)-c1cccnc1
Show InChI InChI=1S/C21H17N5O2/c1-28-18-11-5-4-10-17(18)24-21(27)26-20-15-8-2-3-9-16(15)23-19(25-20)14-7-6-12-22-13-14/h2-13H,1H3,(H2,23,24,25,26,27)
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4n/an/an/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK 293 cells


J Med Chem 44: 749-62 (2001)


BindingDB Entry DOI: 10.7270/Q2H132Q0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50060682
PNG
(2-(4-Methyl-piperazin-1-yl)-quinoxaline | CHEMBL12...)
Show SMILES CN1CCN(CC1)c1cnc2ccccc2n1
Show InChI InChI=1S/C13H16N4/c1-16-6-8-17(9-7-16)13-10-14-11-4-2-3-5-12(11)15-13/h2-5,10H,6-9H2,1H3
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4.68n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine


J Med Chem 55: 8603-14 (2012)


Article DOI: 10.1021/jm300801u
BindingDB Entry DOI: 10.7270/Q2RF5W5T
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50422013
PNG
(LOBELINE | Lobeline Hydrochloride)
Show SMILES CN1[C@@H](C[C@H](O)c2ccccc2)CCC[C@H]1CC(=O)c1ccccc1
Show InChI InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21+/m1/s1
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5n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to alpha4beta2 (unknown origin)


Eur J Med Chem 102: 425-44 (2015)


BindingDB Entry DOI: 10.7270/Q2765H4R
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50422013
PNG
(LOBELINE | Lobeline Hydrochloride)
Show SMILES CN1[C@@H](C[C@H](O)c2ccccc2)CCC[C@H]1CC(=O)c1ccccc1
Show InChI InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21+/m1/s1
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5n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to alpha4beta2 (unknown origin)


Eur J Med Chem 102: 425-44 (2015)


BindingDB Entry DOI: 10.7270/Q2765H4R
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50080818
PNG
((-)-lobeline | 2-(6-(2-Hydroxy-2-phenylethyl)-1-me...)
Show SMILES CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1 |r|
Show InChI InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1
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5.01n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human nAChR alpha4beta2 receptor expressed in human HEK293T cells by scintillation counting


Bioorg Med Chem Lett 22: 1448-54 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.008
BindingDB Entry DOI: 10.7270/Q26Q1ZHD
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50397283
PNG
(CHEMBL2169971)
Show SMILES CNc1nc(cc2ccccc12)N1CCN(C)CC1
Show InChI InChI=1S/C15H20N4/c1-16-15-13-6-4-3-5-12(13)11-14(17-15)19-9-7-18(2)8-10-19/h3-6,11H,7-10H2,1-2H3,(H,16,17)
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5.89n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine


J Med Chem 55: 8603-14 (2012)


Article DOI: 10.1021/jm300801u
BindingDB Entry DOI: 10.7270/Q2RF5W5T
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM26390
PNG
(4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-ami...)
Show SMILES CN1CCN(CC1)c1cc(nc(N)n1)-c1ccccc1
Show InChI InChI=1S/C15H19N5/c1-19-7-9-20(10-8-19)14-11-13(17-15(16)18-14)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H2,16,17,18)
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6.31n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]histamine from human H4R receptor expressed in HEK293 cells at 10 uM after 1.5 hrs by liquid scintillation counting


Bioorg Med Chem Lett 21: 5460-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.123
BindingDB Entry DOI: 10.7270/Q2ZC844K
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50397299
PNG
(CHEMBL489060 | VUF-10350)
Show SMILES CN(C)c1nc(nc2ccc(Cl)cc12)N1CCN(C)CC1
Show InChI InChI=1S/C15H20ClN5/c1-19(2)14-12-10-11(16)4-5-13(12)17-15(18-14)21-8-6-20(3)7-9-21/h4-5,10H,6-9H2,1-3H3
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6.61n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine


J Med Chem 55: 8603-14 (2012)


Article DOI: 10.1021/jm300801u
BindingDB Entry DOI: 10.7270/Q2RF5W5T
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50097451
PNG
(4-Hydroxy-N-(3-phenyl-[1,2,4]thiadiazol-5-yl)-benz...)
Show SMILES Oc1ccc(cc1)C(=O)Nc1nc(ns1)-c1ccccc1
Show InChI InChI=1S/C15H11N3O2S/c19-12-8-6-11(7-9-12)14(20)17-15-16-13(18-21-15)10-4-2-1-3-5-10/h1-9,19H,(H,16,17,18,20)
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7.30n/an/an/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical membrane


J Med Chem 44: 749-62 (2001)


BindingDB Entry DOI: 10.7270/Q2H132Q0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50397302
PNG
(CHEMBL2169890)
Show SMILES CN1CCN(CC1)c1ncc2cc(Cl)ccc2n1
Show InChI InChI=1S/C13H15ClN4/c1-17-4-6-18(7-5-17)13-15-9-10-8-11(14)2-3-12(10)16-13/h2-3,8-9H,4-7H2,1H3
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7.41n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine


J Med Chem 55: 8603-14 (2012)


Article DOI: 10.1021/jm300801u
BindingDB Entry DOI: 10.7270/Q2RF5W5T
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50067081
PNG
(9-Fluoro-2-furan-2-yl-5,6-dihydro-[1,2,4]triazolo[...)
Show SMILES Nc1nc2ccc(F)cc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C13H8FN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16)
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7.90n/an/an/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Displacement of [125I]-AB-MECA from human adenosine A3 receptor expressed in CHO cells


J Med Chem 41: 3987-93 (1998)


Article DOI: 10.1021/jm980036q
BindingDB Entry DOI: 10.7270/Q2D21WR1
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50039676
PNG
(4-Fluorosulfonyl-benzoic acid 3-(8-cyclopentyl-2,6...)
Show SMILES CCCn1c(=O)n(CCCOC(=O)c2ccc(cc2)S(F)(=O)=O)c2nc([nH]c2c1=O)C1CCCC1
Show InChI InChI=1S/C23H27FN4O6S/c1-2-12-28-21(29)18-20(26-19(25-18)15-6-3-4-7-15)27(23(28)31)13-5-14-34-22(30)16-8-10-17(11-9-16)35(24,32)33/h8-11,15H,2-7,12-14H2,1H3,(H,25,26)
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12n/an/an/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Binding affinity towards rat Adenosine A1 receptor using [3H]-DPCPX


Bioorg Med Chem Lett 11: 815-8 (2001)


BindingDB Entry DOI: 10.7270/Q2TB17FM
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50397300
PNG
(CHEMBL473302 | VUF-10351)
Show SMILES CN1CCN(CC1)c1nc(N)c2cc(Cl)ccc2n1
Show InChI InChI=1S/C13H16ClN5/c1-18-4-6-19(7-5-18)13-16-11-3-2-9(14)8-10(11)12(15)17-13/h2-3,8H,4-7H2,1H3,(H2,15,16,17)
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12.0n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine


J Med Chem 55: 8603-14 (2012)


Article DOI: 10.1021/jm300801u
BindingDB Entry DOI: 10.7270/Q2RF5W5T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50419047
PNG
(CHEMBL414183)
Show SMILES CN1CCN(CC1)c1nc2ccccc2[nH]c1=O
Show InChI InChI=1S/C13H16N4O/c1-16-6-8-17(9-7-16)12-13(18)15-11-5-3-2-4-10(11)14-12/h2-5H,6-9H2,1H3,(H,15,18)
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12.6n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5-HT3AR expressed in HEK293 cells after 24 hrs by liquid scintillation counting


Bioorg Med Chem Lett 21: 5460-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.123
BindingDB Entry DOI: 10.7270/Q2ZC844K
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM82070
PNG
(CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...)
Show SMILES CN1CCC[C@H]1c1cccnc1 |r|
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
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12.6n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from human nAChR alpha4beta2 receptor expressed in human HEK293T cells by scintillation counting


Bioorg Med Chem Lett 22: 1448-54 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.008
BindingDB Entry DOI: 10.7270/Q26Q1ZHD
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50059376
PNG
(9-Methyl-2-phenyl-5,9-dihydro-[1,2,4]triazolo[5,1-...)
Show SMILES COC(=O)C1=C2C=CN(C)C=C2c2nc(nn2C1)-c1ccccc1 |c:4,6,10|
Show InChI InChI=1S/C18H16N4O2/c1-21-9-8-13-14(10-21)17-19-16(12-6-4-3-5-7-12)20-22(17)11-15(13)18(23)24-2/h3-10H,11H2,1-2H3
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13n/an/an/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Displacement of [125I]-ABA from human adenosine A3 receptor expressed in CHO cells


J Med Chem 41: 3987-93 (1998)


Article DOI: 10.1021/jm980036q
BindingDB Entry DOI: 10.7270/Q2D21WR1
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50393248
PNG
(CHEMBL1258005)
Show SMILES Brc1ccc(cc1)C(=O)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:10.10,wD:17.20,TLB:18:17:13.12:15.16,THB:9:10:13.12:15.16,(-.69,-12.68,;-2.04,-13.43,;-2.06,-14.97,;-3.4,-15.72,;-4.72,-14.94,;-4.71,-13.4,;-3.37,-12.64,;-6.06,-15.69,;-6.08,-17.23,;-7.38,-14.9,;-8.73,-15.65,;-10.2,-15.01,;-11.56,-15.62,;-11.84,-17.01,;-10.46,-16.38,;-10.71,-14.48,;-10.27,-13.37,;-8.92,-17.03,;-8.16,-18.37,;-8.94,-19.7,;-10.48,-19.68,;-11.28,-21.01,;-10.51,-22.35,;-8.96,-22.36,;-8.18,-21.03,)|
Show InChI InChI=1S/C20H22BrN3O/c21-17-5-3-16(4-6-17)20(25)23-19-15-7-10-24(11-8-15)18(19)12-14-2-1-9-22-13-14/h1-6,9,13,15,18-19H,7-8,10-12H2,(H,23,25)/t18-,19+/m0/s1
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13.2n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells


J Med Chem 53: 7192-201 (2010)


Article DOI: 10.1021/jm100834y
BindingDB Entry DOI: 10.7270/Q21J9C1V
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50397285
PNG
(CHEMBL2169969)
Show SMILES CNc1cc(nc2ccccc12)N1CCN(C)CC1
Show InChI InChI=1S/C15H20N4/c1-16-14-11-15(19-9-7-18(2)8-10-19)17-13-6-4-3-5-12(13)14/h3-6,11H,7-10H2,1-2H3,(H,16,17)
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13.5n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine


J Med Chem 55: 8603-14 (2012)


Article DOI: 10.1021/jm300801u
BindingDB Entry DOI: 10.7270/Q2RF5W5T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50397296
PNG
(CHEMBL490071 | VUF-10329)
Show SMILES CN1CCN(CC1)c1nc(NCc2ccccc2)c2cc(Cl)ccc2n1
Show InChI InChI=1S/C20H22ClN5/c1-25-9-11-26(12-10-25)20-23-18-8-7-16(21)13-17(18)19(24-20)22-14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3,(H,22,23,24)
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13.8n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine


J Med Chem 55: 8603-14 (2012)


Article DOI: 10.1021/jm300801u
BindingDB Entry DOI: 10.7270/Q2RF5W5T
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50067081
PNG
(9-Fluoro-2-furan-2-yl-5,6-dihydro-[1,2,4]triazolo[...)
Show SMILES Nc1nc2ccc(F)cc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C13H8FN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16)
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14n/an/an/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Displacement of [125I]-AB-MECA from human adenosine A3 receptor expressed in HEK 293 cells


J Med Chem 41: 3987-93 (1998)


Article DOI: 10.1021/jm980036q
BindingDB Entry DOI: 10.7270/Q2D21WR1
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50393247
PNG
(CHEMBL1258006)
Show SMILES O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2o1 |r,wU:3.2,wD:10.12,TLB:11:10:6.5:8.9,THB:2:3:6.5:8.9,(5.71,-17.16,;5.73,-15.62,;4.4,-14.83,;3.06,-15.59,;1.59,-14.95,;.24,-15.55,;-.04,-16.95,;1.33,-16.32,;1.07,-14.41,;1.52,-13.3,;2.87,-16.97,;3.63,-18.31,;2.84,-19.64,;1.3,-19.62,;.52,-20.94,;1.28,-22.29,;2.83,-22.3,;3.61,-20.97,;7.07,-14.87,;7.24,-13.35,;8.76,-13.04,;9.54,-11.72,;11.07,-11.74,;11.83,-13.08,;11.04,-14.41,;9.51,-14.39,;8.47,-15.52,)|
Show InChI InChI=1S/C22H23N3O2/c26-22(20-13-17-5-1-2-6-19(17)27-20)24-21-16-7-10-25(11-8-16)18(21)12-15-4-3-9-23-14-15/h1-6,9,13-14,16,18,21H,7-8,10-12H2,(H,24,26)/t18-,21+/m0/s1
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14.4n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from Lymnaea stagnalis His6-AChBP expressed in Bac-to-Bac baculovirus expression system


J Med Chem 53: 7192-201 (2010)


Article DOI: 10.1021/jm100834y
BindingDB Entry DOI: 10.7270/Q21J9C1V
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50397293
PNG
(CHEMBL489664 | VUF-10455)
Show SMILES CN1CCN(CC1)c1nc(NCCO)c2cc(Cl)ccc2n1
Show InChI InChI=1S/C15H20ClN5O/c1-20-5-7-21(8-6-20)15-18-13-3-2-11(16)10-12(13)14(19-15)17-4-9-22/h2-3,10,22H,4-9H2,1H3,(H,17,18,19)
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14.8n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine


J Med Chem 55: 8603-14 (2012)


Article DOI: 10.1021/jm300801u
BindingDB Entry DOI: 10.7270/Q2RF5W5T
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50067116
PNG
(4-Methoxy-N-(3-pyridin-2-yl-isoquinolin-1-yl)-benz...)
Show SMILES COc1ccc(cc1)C(=O)Nc1nc(cc2ccccc12)-c1ccccn1
Show InChI InChI=1S/C22H17N3O2/c1-27-17-11-9-15(10-12-17)22(26)25-21-18-7-3-2-6-16(18)14-20(24-21)19-8-4-5-13-23-19/h2-14H,1H3,(H,24,25,26)
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17n/an/an/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK 293 cells


J Med Chem 44: 749-62 (2001)


BindingDB Entry DOI: 10.7270/Q2H132Q0
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50417105
PNG
(CHEMBL1258240)
Show SMILES Brc1ccc(NC(=O)O[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)cc1 |r,wU:9.8,wD:16.18,TLB:17:16:12.11:14.15,THB:8:9:12.11:14.15,(27.75,3.41,;26.42,4.2,;25.08,3.44,;23.76,4.23,;23.78,5.77,;22.46,6.56,;21.11,5.81,;21.09,4.27,;19.79,6.6,;18.44,5.84,;16.97,6.48,;15.62,5.88,;15.35,4.48,;16.71,5.11,;16.46,7.02,;16.9,8.14,;18.25,4.46,;19.01,3.12,;18.23,1.79,;16.69,1.81,;15.91,.49,;16.66,-.85,;18.21,-.86,;18.99,.46,;25.12,6.53,;26.44,5.74,)|
Show InChI InChI=1S/C20H22BrN3O2/c21-16-3-5-17(6-4-16)23-20(25)26-19-15-7-10-24(11-8-15)18(19)12-14-2-1-9-22-13-14/h1-6,9,13,15,18-19H,7-8,10-12H2,(H,23,25)/t18-,19+/m0/s1
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18.2n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from Lymnaea stagnalis His6-AChBP expressed in Bac-to-Bac baculovirus expression system


J Med Chem 53: 7192-201 (2010)


Article DOI: 10.1021/jm100834y
BindingDB Entry DOI: 10.7270/Q21J9C1V
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50397308
PNG
(CHEMBL511699)
Show SMILES CNc1nc(nc2ccc(Cl)cc12)N1CCCN(C)CC1
Show InChI InChI=1S/C15H20ClN5/c1-17-14-12-10-11(16)4-5-13(12)18-15(19-14)21-7-3-6-20(2)8-9-21/h4-5,10H,3,6-9H2,1-2H3,(H,17,18,19)
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18.2n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from 5HT3A receptor expressed in HEK293 cells after 24 hrs by scintillation counting in presence of quipazine


J Med Chem 55: 8603-14 (2012)


Article DOI: 10.1021/jm300801u
BindingDB Entry DOI: 10.7270/Q2RF5W5T
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50417090
PNG
(CHEMBL1258126)
Show SMILES O=C(Nc1ccccc1)O[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1 |r,wU:10.10,wD:17.20,TLB:18:17:13.12:15.16,THB:9:10:13.12:15.16,(-6.3,4.21,;-6.28,5.75,;-4.93,6.5,;-3.61,5.71,;-3.63,4.18,;-2.31,3.39,;-.97,4.14,;-.95,5.69,;-2.27,6.47,;-7.6,6.54,;-8.95,5.79,;-10.41,6.43,;-11.77,5.82,;-12.06,4.43,;-10.67,5.06,;-10.93,6.96,;-10.48,8.08,;-9.14,4.41,;-8.38,3.07,;-9.16,1.74,;-10.7,1.76,;-11.5,.43,;-10.72,-.91,;-9.17,-.92,;-8.4,.41,)|
Show InChI InChI=1S/C20H23N3O2/c24-20(22-17-6-2-1-3-7-17)25-19-16-8-11-23(12-9-16)18(19)13-15-5-4-10-21-14-15/h1-7,10,14,16,18-19H,8-9,11-13H2,(H,22,24)/t18-,19+/m0/s1
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18.6n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells


J Med Chem 53: 7192-201 (2010)


Article DOI: 10.1021/jm100834y
BindingDB Entry DOI: 10.7270/Q21J9C1V
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50097426
PNG
((Cis)-4-Hydroxy-cyclohexanecarboxylic acid (3-phen...)
Show SMILES OC1CCC(CC1)C(=O)Nc1nc(ns1)-c1ccccc1 |(9.15,-12.04,;10.26,-10.94,;9.83,-9.87,;8.52,-9.13,;9.01,-7.88,;9.36,-8.89,;10.73,-9.69,;9.01,-6.57,;10.16,-5.91,;7.86,-5.91,;7.86,-4.57,;9.08,-4,;9.08,-2.45,;6.66,-2.45,;6.66,-3.86,;10.19,-1.35,;11.69,-1.75,;12.77,-.64,;12.37,.86,;10.84,1.25,;9.76,.13,)|
Show InChI InChI=1S/C15H17N3O2S/c19-12-8-6-11(7-9-12)14(20)17-15-16-13(18-21-15)10-4-2-1-3-5-10/h1-5,11-12,19H,6-9H2,(H,16,17,18,20)
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20n/an/an/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical membrane


J Med Chem 44: 749-62 (2001)


BindingDB Entry DOI: 10.7270/Q2H132Q0
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50067081
PNG
(9-Fluoro-2-furan-2-yl-5,6-dihydro-[1,2,4]triazolo[...)
Show SMILES Nc1nc2ccc(F)cc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C13H8FN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16)
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21n/an/an/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical membrane


J Med Chem 44: 749-62 (2001)


BindingDB Entry DOI: 10.7270/Q2H132Q0
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50161764
PNG
((R)-4-chloro-N-(quinuclidin-3-yl)benzamide | (R)-4...)
Show SMILES Clc1ccc(cc1)C(=O)N[C@H]1CN2CCC1CC2 |r,wU:10.10,TLB:9:10:14.13:16.17,(9.34,-31.61,;10.67,-32.38,;10.67,-33.92,;12,-34.69,;13.35,-33.92,;13.34,-32.37,;12,-31.6,;14.68,-34.69,;16.01,-33.92,;14.68,-36.23,;16.02,-37,;16.46,-35.89,;16.53,-37.53,;15.18,-38.13,;14.9,-39.53,;16.27,-38.89,;17.81,-39.55,;18,-38.17,)|
Show InChI InChI=1S/C14H17ClN2O/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17/h1-4,10,13H,5-9H2,(H,16,18)/t13-/m0/s1
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24.6n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells


J Med Chem 53: 7192-201 (2010)


Article DOI: 10.1021/jm100834y
BindingDB Entry DOI: 10.7270/Q21J9C1V
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50417092
PNG
(CHEMBL1258241)
Show SMILES Brc1ccc(NC(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)cc1 |r,wU:9.8,wD:16.18,TLB:17:16:12.11:14.15,THB:8:9:12.11:14.15,(.24,-7.48,;-1.08,-6.7,;-2.43,-7.45,;-3.75,-6.66,;-3.73,-5.12,;-5.05,-4.33,;-6.39,-5.08,;-6.41,-6.62,;-7.72,-4.3,;-9.06,-5.05,;-10.53,-4.41,;-11.89,-5.02,;-12.17,-6.41,;-10.79,-5.78,;-11.05,-3.87,;-10.6,-2.77,;-9.26,-6.43,;-8.5,-7.77,;-9.28,-9.1,;-10.82,-9.08,;-11.61,-10.4,;-10.84,-11.74,;-9.29,-11.75,;-8.52,-10.43,;-2.39,-4.37,;-1.07,-5.15,)|
Show InChI InChI=1S/C20H23BrN4O/c21-16-3-5-17(6-4-16)23-20(26)24-19-15-7-10-25(11-8-15)18(19)12-14-2-1-9-22-13-14/h1-6,9,13,15,18-19H,7-8,10-12H2,(H2,23,24,26)/t18-,19+/m0/s1
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25.7n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells


J Med Chem 53: 7192-201 (2010)


Article DOI: 10.1021/jm100834y
BindingDB Entry DOI: 10.7270/Q21J9C1V
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50097441
PNG
(4-Methoxy-N-(2-phenyl-quinazolin-4-yl)-benzamide |...)
Show SMILES COc1ccc(cc1)C(=O)Nc1nc(nc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C22H17N3O2/c1-27-17-13-11-16(12-14-17)22(26)25-21-18-9-5-6-10-19(18)23-20(24-21)15-7-3-2-4-8-15/h2-14H,1H3,(H,23,24,25,26)
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27n/an/an/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK 293 cells


J Med Chem 44: 749-62 (2001)


BindingDB Entry DOI: 10.7270/Q2H132Q0
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50417091
PNG
(CHEMBL1258127)
Show SMILES O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)Nc1ccccc1 |r,wU:3.2,wD:10.12,TLB:11:10:6.5:8.9,THB:2:3:6.5:8.9,(6.76,4.22,;6.78,5.76,;5.45,6.55,;4.11,5.8,;2.64,6.44,;1.29,5.83,;1.01,4.44,;2.38,5.07,;2.13,6.97,;2.57,8.09,;3.92,4.42,;4.68,3.08,;3.89,1.75,;2.35,1.77,;1.57,.44,;2.33,-.9,;3.88,-.91,;4.66,.42,;8.12,6.52,;9.45,5.73,;9.42,4.19,;10.75,3.4,;12.09,4.15,;12.11,5.7,;10.78,6.48,)|
Show InChI InChI=1S/C20H24N4O/c25-20(22-17-6-2-1-3-7-17)23-19-16-8-11-24(12-9-16)18(19)13-15-5-4-10-21-14-15/h1-7,10,14,16,18-19H,8-9,11-13H2,(H2,22,23,25)/t18-,19+/m0/s1
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28.8n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells


J Med Chem 53: 7192-201 (2010)


Article DOI: 10.1021/jm100834y
BindingDB Entry DOI: 10.7270/Q21J9C1V
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50097436
PNG
(4-Methyl-N-(3-phenyl-[1,2,4]thiadiazol-5-yl)-benza...)
Show SMILES Cc1ccc(cc1)C(=O)Nc1nc(ns1)-c1ccccc1
Show InChI InChI=1S/C16H13N3OS/c1-11-7-9-13(10-8-11)15(20)18-16-17-14(19-21-16)12-5-3-2-4-6-12/h2-10H,1H3,(H,17,18,19,20)
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30n/an/an/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical membrane


J Med Chem 44: 749-62 (2001)


BindingDB Entry DOI: 10.7270/Q2H132Q0
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50097440
PNG
(CHEMBL165783 | N-(3-Phenyl-[1,2,4]thiadiazol-5-yl)...)
Show SMILES O=C(Nc1nc(ns1)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C15H11N3OS/c19-14(12-9-5-2-6-10-12)17-15-16-13(18-20-15)11-7-3-1-4-8-11/h1-10H,(H,16,17,18,19)
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31n/an/an/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical membrane


J Med Chem 44: 749-62 (2001)


BindingDB Entry DOI: 10.7270/Q2H132Q0
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Aplysia Californica)
BDBM50419732
PNG
(CHEMBL1947053)
Show SMILES O=C(O[C@@H]1C[C@@H]2CC[C@H](C1)N2CCc1ccccc1)c1ccccc1 |r,THB:11:10:4.3.9:7.6|
Show InChI InChI=1S/C22H25NO2/c24-22(18-9-5-2-6-10-18)25-21-15-19-11-12-20(16-21)23(19)14-13-17-7-3-1-4-8-17/h1-10,19-21H,11-16H2/t19-,20+,21+
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31.6n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from Aplysia californica acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillat...


Bioorg Med Chem Lett 22: 1448-54 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.008
BindingDB Entry DOI: 10.7270/Q26Q1ZHD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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