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Compile Data Set for Download or QSAR

Found 92 hits with Last Name = 'lummis' and Initial = 'sc'   
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))
BDBM50307815
PNG
(4-Hydroxy-1-methyl-N-[(3-endo)-9-methyl-9-azabicyc...)
Show SMILES CN1[C@H]2CCC[C@H]1CC(C2)NC(=O)c1nn(C)c2cccc(O)c12 |r|
Show InChI InChI=1S/C18H24N4O2/c1-21-12-5-3-6-13(21)10-11(9-12)19-18(24)17-16-14(22(2)20-17)7-4-8-15(16)23/h4,7-8,11-13,23H,3,5-6,9-10H2,1-2H3,(H,19,24)/t12-,13-/m0/s1
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0.170n/an/an/an/an/an/an/an/a



University of Warwick

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by scintillation counting


J Med Chem 53: 2324-8 (2010)


Article DOI: 10.1021/jm901827x
BindingDB Entry DOI: 10.7270/Q2JQ11Z5
More data for this
Ligand-Target Pair
5-HT3A Serotonin Receptor


(Mus musculus (house mouse))
BDBM82473
PNG
(CAS_124006 | GR 65630 | NSC_124006)
Show SMILES Cc1nc[nH]c1CCC(=O)c1cc2ccccc2n1C
Show InChI InChI=1S/C16H17N3O/c1-11-13(18-10-17-11)7-8-16(20)15-9-12-5-3-4-6-14(12)19(15)2/h3-6,9-10H,7-8H2,1-2H3,(H,17,18)
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0.210n/an/an/an/an/an/an/an/a



Medical Research Council Centre

Curated by PDSP Ki Database




J Biol Chem 270: 6056-61 (1995)


Article DOI: 10.1016/j.bioorg.2014.12.001
BindingDB Entry DOI: 10.7270/Q2NV9GR6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50307826
PNG
(1-Methyl-N-[(3-endo)-9-methyl-9-azabicyclo[3.3.1]n...)
Show SMILES CN1[C@H]2CCC[C@H]1CC(C2)NC(=O)c1nn(C)c2c(OCc3ccccc3)cccc12 |r|
Show InChI InChI=1S/C25H30N4O2/c1-28-19-10-6-11-20(28)15-18(14-19)26-25(30)23-21-12-7-13-22(24(21)29(2)27-23)31-16-17-8-4-3-5-9-17/h3-5,7-9,12-13,18-20H,6,10-11,14-16H2,1-2H3,(H,26,30)/t19-,20-/m0/s1
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0.230n/an/an/an/an/an/an/an/a



University of Warwick

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by scintillation counting


J Med Chem 53: 2324-8 (2010)


Article DOI: 10.1021/jm901827x
BindingDB Entry DOI: 10.7270/Q2JQ11Z5
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))
BDBM50307824
PNG
(7-Hydroxy-1-methyl-N-[(3-endo)-9-methyl-9-azabicyc...)
Show SMILES CN1[C@H]2CCC[C@H]1CC(C2)NC(=O)c1nn(C)c2c(O)cccc12 |r|
Show InChI InChI=1S/C18H24N4O2/c1-21-12-5-3-6-13(21)10-11(9-12)19-18(24)16-14-7-4-8-15(23)17(14)22(2)20-16/h4,7-8,11-13,23H,3,5-6,9-10H2,1-2H3,(H,19,24)/t12-,13-/m0/s1
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0.670n/an/an/an/an/an/an/an/a



University of Warwick

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by scintillation counting


J Med Chem 53: 2324-8 (2010)


Article DOI: 10.1021/jm901827x
BindingDB Entry DOI: 10.7270/Q2JQ11Z5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50363283
PNG
(CHEMBL1945711)
Show SMILES COc1ccc(cc1)C1=[N+]2C(C=C1)=Cc1c(C)c(CCC(=O)NCCCCCC(=O)NCCCn3nc(C(=O)NC4C[C@@H]5CCC[C@@H](C4)N5C)c4ccccc34)c(C)n1[B-]2(F)F |r,c:12,14,t:9,TLB:49:48:43.44.45:47.40.41|
Show InChI InChI=1S/C47H59BF2N8O4/c1-31-39(32(2)57-43(31)30-37-19-23-41(58(37)48(57,49)50)33-17-20-38(62-4)21-18-33)22-24-45(60)51-25-9-5-6-16-44(59)52-26-11-27-56-42-15-8-7-14-40(42)46(54-56)47(61)53-34-28-35-12-10-13-36(29-34)55(35)3/h7-8,14-15,17-21,23,30,34-36H,5-6,9-13,16,22,24-29H2,1-4H3,(H,51,60)(H,52,59)(H,53,61)/t35-,36-/m0/s1
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0.900n/an/an/an/an/an/an/an/a



University of Bern

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A expressed in HEK293 cells after 1 hr by scintillation counting


Bioorg Med Chem Lett 22: 1151-5 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.097
BindingDB Entry DOI: 10.7270/Q237795K
More data for this
Ligand-Target Pair
5-HT3A Serotonin Receptor


(Mus musculus (house mouse))
BDBM82474
PNG
(1-(3-CHLOROPHENYL)BIGUANIDE HYDROCHLORIDE | CAS_21...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6](-[#7])=[#7]-c1cccc(Cl)c1 |w:6.6|
Show InChI InChI=1S/C8H10ClN5/c9-5-2-1-3-6(4-5)13-8(12)14-7(10)11/h1-4H,(H6,10,11,12,13,14)
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0.940n/an/an/an/an/an/an/an/a



Medical Research Council Centre

Curated by PDSP Ki Database




J Biol Chem 270: 6056-61 (1995)


Article DOI: 10.1016/j.bioorg.2014.12.001
BindingDB Entry DOI: 10.7270/Q2NV9GR6
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50363287
PNG
(CHEMBL1945830)
Show SMILES CN1[C@H]2CCC[C@H]1CC(C2)NC(=O)c1nn(CCCCNC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)c2ccccc12 |r,wU:2.1,6.6,TLB:0:1:3.4.5:7.8.9,(1.85,-18.97,;1.02,-20.27,;.73,-21.74,;.75,-23.57,;-.77,-23.85,;.03,-22.8,;-.02,-21.04,;-1.71,-20.98,;-2,-22.45,;-1.05,-21.7,;-2.48,-23.91,;-3.98,-24.23,;-5.02,-23.09,;-4.46,-25.7,;-3.55,-26.95,;-4.46,-28.21,;-3.69,-29.54,;-2.15,-29.54,;-1.38,-30.88,;.16,-30.88,;.93,-32.21,;2.46,-32.22,;3.19,-30.86,;3.28,-33.53,;2.55,-34.89,;1.02,-34.94,;.29,-36.29,;1.11,-37.6,;2.65,-37.55,;3.37,-36.19,;3.47,-38.85,;5.01,-38.79,;3.93,-40.31,;.39,-38.96,;1.21,-40.26,;2.74,-40.21,;3.55,-41.53,;2.81,-42.89,;3.62,-44.2,;1.27,-42.92,;.47,-41.62,;-1.07,-41.67,;-1.88,-40.36,;-3.4,-40.41,;-4.2,-39.1,;-5.74,-39.14,;-3.48,-37.76,;-1.95,-37.72,;-1.15,-39.02,;-5.94,-27.73,;-7.27,-28.5,;-8.6,-27.73,;-8.6,-26.19,;-7.27,-25.41,;-5.94,-26.18,)|
Show InChI InChI=1S/C42H42N6O6S/c1-47-26-7-6-8-27(47)20-25(19-26)44-40(51)39-31-9-2-3-10-35(31)48(46-39)18-5-4-17-43-42(55)45-24-11-14-30(34(21-24)41(52)53)38-32-15-12-28(49)22-36(32)54-37-23-29(50)13-16-33(37)38/h2-3,9-16,21-23,25-27,49H,4-8,17-20H2,1H3,(H,44,51)(H,52,53)(H2,43,45,55)/t26-,27-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



University of Bern

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A expressed in HEK293 cells after 1 hr by scintillation counting


Bioorg Med Chem Lett 22: 1151-5 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.097
BindingDB Entry DOI: 10.7270/Q237795K
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
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50363291
PNG
(CHEMBL1945835)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCCn1nc(C(=O)NC2C[C@@H]3CCC[C@@H](C2)N3C)c2ccccc12 |r,TLB:35:34:29.30.31:33.26.27|
Show InChI InChI=1S/C32H40N6O3S/c1-36(2)28-16-7-14-26-25(28)13-8-17-30(26)42(40,41)33-18-9-19-38-29-15-5-4-12-27(29)31(35-38)32(39)34-22-20-23-10-6-11-24(21-22)37(23)3/h4-5,7-8,12-17,22-24,33H,6,9-11,18-21H2,1-3H3,(H,34,39)/t23-,24-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



University of Bern

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A expressed in HEK293 cells after 1 hr by scintillation counting


Bioorg Med Chem Lett 22: 1151-5 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.097
BindingDB Entry DOI: 10.7270/Q237795K
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))
BDBM50000483
PNG
((BRL 43694)1-Methyl-1H-indazole-3-carboxylic acid ...)
Show SMILES CN1C2CCCC1CC(C2)NC(=O)c1nn(C)c2ccccc12 |THB:10:8:1:3.5.4|
Show InChI InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)
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1.45n/an/an/an/an/an/an/an/a



University of Warwick

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by scintillation counting


J Med Chem 53: 2324-8 (2010)


Article DOI: 10.1021/jm901827x
BindingDB Entry DOI: 10.7270/Q2JQ11Z5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50000483
PNG
((BRL 43694)1-Methyl-1H-indazole-3-carboxylic acid ...)
Show SMILES CN1C2CCCC1CC(C2)NC(=O)c1nn(C)c2ccccc12 |THB:10:8:1:3.5.4|
Show InChI InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)
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1.45n/an/an/an/an/an/an/an/a



University of Bern

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A expressed in HEK293 cells after 1 hr by scintillation counting


Bioorg Med Chem Lett 22: 1151-5 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.097
BindingDB Entry DOI: 10.7270/Q237795K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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))
BDBM50363292
PNG
(CHEMBL1945836)
Show SMILES CN1[C@H]2CCC[C@H]1CC(C2)NC(=O)c1nn(CCCC(=O)OCCCC2=C3C(C)=CC(C)=[N+]3[B-](F)(F)n3c(C)cc(C)c23)c2ccccc12 |r,c:27,30,33,TLB:0:1:3.4.5:7.8.9|
Show InChI InChI=1S/C37H47BF2N6O3/c1-23-19-25(3)45-35(23)31(36-24(2)20-26(4)46(36)38(45,39)40)14-10-18-49-33(47)16-9-17-44-32-15-7-6-13-30(32)34(42-44)37(48)41-27-21-28-11-8-12-29(22-27)43(28)5/h6-7,13,15,19-20,27-29H,8-12,14,16-18,21-22H2,1-5H3,(H,41,48)/t28-,29-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



University of Bern

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A expressed in HEK293 cells after 1 hr by scintillation counting


Bioorg Med Chem Lett 22: 1151-5 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.097
BindingDB Entry DOI: 10.7270/Q237795K
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50363285
PNG
(CHEMBL1945713)
Show SMILES CN1[C@H]2CCC[C@H]1CC(C2)NC(=O)c1nn(CCCNC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)c2ccccc12 |r,wU:2.1,6.6,TLB:0:1:3.4.5:7.8.9,(1.46,5.41,;.63,4.1,;.34,2.63,;.36,.8,;-1.15,.53,;-.36,1.57,;-.41,3.34,;-2.1,3.39,;-2.39,1.93,;-1.44,2.67,;-2.87,.46,;-4.37,.14,;-5.4,1.28,;-4.85,-1.33,;-3.94,-2.58,;-4.85,-3.84,;-4.08,-5.17,;-2.54,-5.17,;-1.77,-6.51,;-.23,-6.51,;.54,-5.17,;-.23,-3.84,;2.08,-5.17,;2.85,-6.51,;2.08,-7.84,;2.85,-9.17,;4.39,-9.18,;5.16,-7.83,;4.39,-6.5,;6.7,-7.83,;7.47,-6.49,;8.19,-8.22,;5.16,-10.5,;6.7,-10.5,;7.47,-9.17,;9.02,-9.18,;9.78,-10.52,;11.32,-10.54,;8.99,-11.85,;7.46,-11.84,;6.69,-13.17,;5.15,-13.17,;4.39,-14.49,;2.85,-14.48,;2.07,-15.8,;2.1,-13.14,;2.87,-11.83,;4.4,-11.84,;-6.32,-3.36,;-7.66,-4.13,;-8.99,-3.36,;-8.99,-1.81,;-7.66,-1.04,;-6.32,-1.81,)|
Show InChI InChI=1S/C41H40N6O6S/c1-46-25-6-4-7-26(46)19-24(18-25)43-39(50)38-30-8-2-3-9-34(30)47(45-38)17-5-16-42-41(54)44-23-10-13-29(33(20-23)40(51)52)37-31-14-11-27(48)21-35(31)53-36-22-28(49)12-15-32(36)37/h2-3,8-15,20-22,24-26,48H,4-7,16-19H2,1H3,(H,43,50)(H,51,52)(H2,42,44,54)/t25-,26-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



University of Bern

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A expressed in HEK293 cells after 1 hr by scintillation counting


Bioorg Med Chem Lett 22: 1151-5 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.097
BindingDB Entry DOI: 10.7270/Q237795K
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
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50307828
PNG
(1-(3-Aminopropyl)-N-[(3-endo)-9-methyl-9-azabicycl...)
Show SMILES CN1[C@H]2CCC[C@H]1CC(C2)NC(=O)c1nn(CCCN)c2ccccc12 |r|
Show InChI InChI=1S/C20H29N5O/c1-24-15-6-4-7-16(24)13-14(12-15)22-20(26)19-17-8-2-3-9-18(17)25(23-19)11-5-10-21/h2-3,8-9,14-16H,4-7,10-13,21H2,1H3,(H,22,26)/t15-,16-/m0/s1
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1.89n/an/an/an/an/an/an/an/a



University of Warwick

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by scintillation counting


J Med Chem 53: 2324-8 (2010)


Article DOI: 10.1021/jm901827x
BindingDB Entry DOI: 10.7270/Q2JQ11Z5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50363293
PNG
(CHEMBL1945837)
Show SMILES CCN(CC)c1ccc2cc(C(=O)NCCOc3cccc4c(nn(C)c34)C(=O)NC3C[C@@H]4CCC[C@@H](C3)N4C)c(=O)oc2c1 |r,TLB:39:38:33.34.35:37.30.31|
Show InChI InChI=1S/C34H42N6O5/c1-5-40(6-2)25-14-13-21-17-27(34(43)45-29(21)20-25)32(41)35-15-16-44-28-12-8-11-26-30(37-39(4)31(26)28)33(42)36-22-18-23-9-7-10-24(19-22)38(23)3/h8,11-14,17,20,22-24H,5-7,9-10,15-16,18-19H2,1-4H3,(H,35,41)(H,36,42)/t23-,24-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



University of Bern

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A expressed in HEK293 cells after 1 hr by scintillation counting


Bioorg Med Chem Lett 22: 1151-5 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.097
BindingDB Entry DOI: 10.7270/Q237795K
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
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50307829
PNG
(5,5-difluoro-7,9-dimethyl-3-(2-(3-(3-((1S,5S)-9-me...)
Show SMILES CN1C2CCCC1CC(C2)NC(=O)c1nn(CCCNC(=O)C\[NH+]=C2\C=CC3=Cc4c(C)cc(C)n4[B-](F)(F)N23)c2ccccc12 |c:27,t:29|
Show InChI InChI=1S/C33H40BF2N8O2/c1-21-16-22(2)43-29(21)19-26-12-13-30(44(26)34(43,35)36)38-20-31(45)37-14-7-15-42-28-11-5-4-10-27(28)32(40-42)33(46)39-23-17-24-8-6-9-25(18-23)41(24)3/h4-5,10-13,16,19,23-25H,6-9,14-15,17-18,20H2,1-3H3,(H,37,45)(H,39,46)/q-1/p+1/b38-30-
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2.80n/an/an/an/an/an/an/an/a



University of Warwick

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT3A receptor in HEK293 cells assessed as cell labeling by confocal microscopy


J Med Chem 53: 2324-8 (2010)


Article DOI: 10.1021/jm901827x
BindingDB Entry DOI: 10.7270/Q2JQ11Z5
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
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
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
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50363286
PNG
(CHEMBL1945714)
Show SMILES CCN(CC)c1ccc2cc(C(=O)NCCCCn3nc(C(=O)NC4C[C@@H]5CCC[C@@H](C4)N5C)c4ccccc34)c(=O)oc2c1 |r,TLB:33:32:27.28.29:31.24.25|
Show InChI InChI=1S/C35H44N6O4/c1-4-40(5-2)27-16-15-23-19-29(35(44)45-31(23)22-27)33(42)36-17-8-9-18-41-30-14-7-6-13-28(30)32(38-41)34(43)37-24-20-25-11-10-12-26(21-24)39(25)3/h6-7,13-16,19,22,24-26H,4-5,8-12,17-18,20-21H2,1-3H3,(H,36,42)(H,37,43)/t25-,26-/m0/s1
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7.30n/an/an/an/an/an/an/an/a



University of Bern

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A expressed in HEK293 cells after 1 hr by scintillation counting


Bioorg Med Chem Lett 22: 1151-5 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.097
BindingDB Entry DOI: 10.7270/Q237795K
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50307818
PNG
(5-Hydroxy-1-methyl-N-[(3-endo)-9-methyl-9-azabicyc...)
Show SMILES CN1[C@H]2CCC[C@H]1CC(C2)NC(=O)c1nn(C)c2ccc(O)cc12 |r|
Show InChI InChI=1S/C18H24N4O2/c1-21-12-4-3-5-13(21)9-11(8-12)19-18(24)17-15-10-14(23)6-7-16(15)22(2)20-17/h6-7,10-13,23H,3-5,8-9H2,1-2H3,(H,19,24)/t12-,13-/m0/s1
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7.30n/an/an/an/an/an/an/an/a



University of Warwick

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by scintillation counting


J Med Chem 53: 2324-8 (2010)


Article DOI: 10.1021/jm901827x
BindingDB Entry DOI: 10.7270/Q2JQ11Z5
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
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50363290
PNG
(CHEMBL1945834)
Show SMILES CN1[C@H]2CCC[C@H]1CC(C2)NC(=O)c1nn(CCCNc2ccc([N+]([O-])=O)c3nonc23)c2ccccc12 |r,TLB:0:1:3.4.5:7.8.9|
Show InChI InChI=1S/C26H30N8O4/c1-32-17-6-4-7-18(32)15-16(14-17)28-26(35)23-19-8-2-3-9-21(19)33(29-23)13-5-12-27-20-10-11-22(34(36)37)25-24(20)30-38-31-25/h2-3,8-11,16-18,27H,4-7,12-15H2,1H3,(H,28,35)/t17-,18-/m0/s1
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8.70n/an/an/an/an/an/an/an/a



University of Bern

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A expressed in HEK293 cells after 1 hr by scintillation counting


Bioorg Med Chem Lett 22: 1151-5 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.097
BindingDB Entry DOI: 10.7270/Q237795K
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
5-HT3A Serotonin Receptor


(Mus musculus (house mouse))
BDBM50241143
PNG
((MDL 72222)3,5-Dichloro-benzoic acid 8-methyl-8-az...)
Show SMILES CN1C2CCC1CC(C2)OC(=O)c1cc(Cl)cc(Cl)c1 |THB:9:7:1:3.4|
Show InChI InChI=1S/C15H17Cl2NO2/c1-18-12-2-3-13(18)8-14(7-12)20-15(19)9-4-10(16)6-11(17)5-9/h4-6,12-14H,2-3,7-8H2,1H3
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13n/an/an/an/an/an/an/an/a



Medical Research Council Centre

Curated by PDSP Ki Database




J Biol Chem 270: 6056-61 (1995)


Article DOI: 10.1016/j.bioorg.2014.12.001
BindingDB Entry DOI: 10.7270/Q2NV9GR6
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
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
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
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50307816
PNG
(4-Methoxy-1-methyl-N-[(3-endo)-9-methyl-9-azabicyc...)
Show SMILES COc1cccc2n(C)nc(C(=O)NC3C[C@@H]4CCC[C@@H](C3)N4C)c12 |r|
Show InChI InChI=1S/C19H26N4O2/c1-22-13-6-4-7-14(22)11-12(10-13)20-19(24)18-17-15(23(2)21-18)8-5-9-16(17)25-3/h5,8-9,12-14H,4,6-7,10-11H2,1-3H3,(H,20,24)/t13-,14-/m0/s1
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26.3n/an/an/an/an/an/an/an/a



University of Warwick

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by scintillation counting


J Med Chem 53: 2324-8 (2010)


Article DOI: 10.1021/jm901827x
BindingDB Entry DOI: 10.7270/Q2JQ11Z5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM81956
PNG
(AMI-098 | CAS_63211 | NSC_63211)
Show SMILES CN1CCN(CC1)c1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C13H16N4O/c1-16-6-8-17(9-7-16)13-14-11-5-3-2-4-10(11)12(18)15-13/h2-5H,6-9H2,1H3,(H,14,15,18)
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46.8n/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
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50307827
PNG
(1-Methyl-N-[(3-endo)-9-(phenylmethyl)-9-azabicyclo...)
Show SMILES Cn1nc(C(=O)NC2C[C@@H]3CCC[C@@H](C2)N3Cc2ccccc2)c2ccccc12 |r|
Show InChI InChI=1S/C24H28N4O/c1-27-22-13-6-5-12-21(22)23(26-27)24(29)25-18-14-19-10-7-11-20(15-18)28(19)16-17-8-3-2-4-9-17/h2-6,8-9,12-13,18-20H,7,10-11,14-16H2,1H3,(H,25,29)/t19-,20-/m0/s1
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59.3n/an/an/an/an/an/an/an/a



University of Warwick

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by scintillation counting


J Med Chem 53: 2324-8 (2010)


Article DOI: 10.1021/jm901827x
BindingDB Entry DOI: 10.7270/Q2JQ11Z5
More data for this
Ligand-Target Pair
Histamine H4 receptor


(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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63.1n/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))
BDBM50307825
PNG
(7-Methoxy-1-methyl-N-[(3-endo)-9-methyl-9-azabicyc...)
Show SMILES COc1cccc2c(nn(C)c12)C(=O)NC1C[C@@H]2CCC[C@@H](C1)N2C |r|
Show InChI InChI=1S/C19H26N4O2/c1-22-13-6-4-7-14(22)11-12(10-13)20-19(24)17-15-8-5-9-16(25-3)18(15)23(2)21-17/h5,8-9,12-14H,4,6-7,10-11H2,1-3H3,(H,20,24)/t13-,14-/m0/s1
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71.1n/an/an/an/an/an/an/an/a



University of Warwick

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by scintillation counting


J Med Chem 53: 2324-8 (2010)


Article DOI: 10.1021/jm901827x
BindingDB Entry DOI: 10.7270/Q2JQ11Z5
More data for this
Ligand-Target Pair
Histamine H4 receptor


(Homo sapiens (Human))
BDBM26226
PNG
((12S,17S)-6-(piperazin-1-yl)-11-oxa-3,5-diazatetra...)
Show SMILES [H][C@]12CCCC[C@@]1([H])C1=C(CCc3c(nc(N)nc13)N1CCNCC1)O2 |r,t:9|
Show InChI InChI=1S/C18H25N5O/c19-18-21-16-12(17(22-18)23-9-7-20-8-10-23)5-6-14-15(16)11-3-1-2-4-13(11)24-14/h11,13,20H,1-10H2,(H2,19,21,22)/t11-,13+/m1/s1
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79.4n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Binding affinity to H4R receptor


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
Histamine H4 receptor


(Homo sapiens (Human))
BDBM26395
PNG
(2,4-diamino-5,6-disubstituted pyrimidine, 9 | 6-(p...)
Show SMILES Nc1nc(N2CCNCC2)c2CCCc3ccccc3-c2n1
Show InChI InChI=1S/C17H21N5/c18-17-20-15-13-6-2-1-4-12(13)5-3-7-14(15)16(21-17)22-10-8-19-9-11-22/h1-2,4,6,19H,3,5,7-11H2,(H2,18,20,21)
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79.4n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Binding affinity to H4R receptor


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))
BDBM50397295
PNG
(CHEMBL490072 | VUF-10453)
Show SMILES CN1CCN(CC1)c1nc(NCCc2ccccc2)c2cc(Cl)ccc2n1
Show InChI InChI=1S/C21H24ClN5/c1-26-11-13-27(14-12-26)21-24-19-8-7-17(22)15-18(19)20(25-21)23-10-9-16-5-3-2-4-6-16/h2-8,15H,9-14H2,1H3,(H,23,24,25)
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79.4n/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))
BDBM50326297
PNG
(3-((1H-imidazol-4-yl)methyl)pyridine | 3-(3H-Imida...)
Show SMILES C(c1cnc[nH]1)c1cccnc1
Show InChI InChI=1S/C9H9N3/c1-2-8(5-10-3-1)4-9-6-11-7-12-9/h1-3,5-7H,4H2,(H,11,12)
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100n/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))
BDBM50363288
PNG
(CHEMBL1945832)
Show SMILES CCN(CC)c1ccc2cc(C(=O)NCCOCCOCCn3nc(C(=O)NC4C[C@@H]5CCC[C@@H](C4)N5C)c4ccccc34)c(=O)oc2c1 |r,TLB:37:36:31.32.33:35.28.29|
Show InChI InChI=1S/C37H48N6O6/c1-4-42(5-2)29-14-13-25-21-31(37(46)49-33(25)24-29)35(44)38-15-17-47-19-20-48-18-16-43-32-12-7-6-11-30(32)34(40-43)36(45)39-26-22-27-9-8-10-28(23-26)41(27)3/h6-7,11-14,21,24,26-28H,4-5,8-10,15-20,22-23H2,1-3H3,(H,38,44)(H,39,45)/t27-,28-/m0/s1
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142n/an/an/an/an/an/an/an/a



University of Bern

Curated by ChEMBL


Assay Description
Displacement of [3H]granisetron from human 5HT3A expressed in HEK293 cells after 1 hr by scintillation counting


Bioorg Med Chem Lett 22: 1151-5 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.097
BindingDB Entry DOI: 10.7270/Q237795K
More data for this
Ligand-Target Pair
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