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PubMed code 2342053

Compile data set for download or QSAR
Found 20 hits of Enzyme Inhibition Constant Data   
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/3B


(Rattus norvegicus-RAT)		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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 0.589n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Potency at neuronal 5-hydroxytryptamine 3 receptor in the rabbit heart

J Med Chem 33: 1594-600 (1990)


BindingDB Entry DOI: 10.7270/Q25Q4X94
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)		BDBM50108392
PNG
((3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-I...)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12 |r,THB:9:7:4.3:1|
Show InChI InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+
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 0.603n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to 5-hydroxytryptamine 3 receptor entirely in guinea pig ileum

J Med Chem 33: 1594-600 (1990)


BindingDB Entry DOI: 10.7270/Q25Q4X94
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)		BDBM50014407
PNG
(2-(piperazin-1-yl)quinoline | 2-Piperazin-1-yl-qui...)
Show SMILES C1CN(CCN1)c1ccc2ccccc2n1
Show InChI InChI=1S/C13H15N3/c1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16/h1-6,14H,7-10H2
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 1n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Potency at neuronal 5-hydroxytryptamine 3 receptors in the rabbit heart

J Med Chem 33: 1594-600 (1990)


BindingDB Entry DOI: 10.7270/Q25Q4X94
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)		BDBM50014407
PNG
(2-(piperazin-1-yl)quinoline | 2-Piperazin-1-yl-qui...)
Show SMILES C1CN(CCN1)c1ccc2ccccc2n1
Show InChI InChI=1S/C13H15N3/c1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16/h1-6,14H,7-10H2
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 1.40n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Potency at neuronal 5-hydroxytryptamine 3 receptor in the rabbit heart

J Med Chem 33: 1594-600 (1990)


BindingDB Entry DOI: 10.7270/Q25Q4X94
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)		BDBM50108392
PNG
((3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-I...)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12 |r,THB:9:7:4.3:1|
Show InChI InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+
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 3.20n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to 5-hydroxytryptamine 3 receptor of neuronal in the afferent rabbit vagus

J Med Chem 33: 1594-600 (1990)


BindingDB Entry DOI: 10.7270/Q25Q4X94
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)		BDBM85330
PNG
(CAS_68647 | NSC_68647 | ONDANSETRON | Ondansetron ...)
Show SMILES Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C
Show InChI InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3
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 3.30n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to 5-hydroxytryptamine 3 receptor of neuronal in the afferent rabbit vagus

J Med Chem 33: 1594-600 (1990)


BindingDB Entry DOI: 10.7270/Q25Q4X94
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)		BDBM85330
PNG
(CAS_68647 | NSC_68647 | ONDANSETRON | Ondansetron ...)
Show SMILES Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C
Show InChI InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3
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 3.31n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Potency at neuronal 5-hydroxytryptamine 3 receptors in the rabbit heart

J Med Chem 33: 1594-600 (1990)


BindingDB Entry DOI: 10.7270/Q25Q4X94
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)		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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 9.10n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to 5-hydroxytryptamine 3 receptor of neuronal in the afferent rabbit vagus

J Med Chem 33: 1594-600 (1990)


BindingDB Entry DOI: 10.7270/Q25Q4X94
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)		BDBM82561
PNG
(CAS_40796-97-2 | TROPANYL 3,5-DICHLOROBENZOATE | T...)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1cc(Cl)cc(Cl)c1 |r|
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/t12-,13+,14+
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 55n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Potency at neuronal 5-hydroxytryptamine 3 receptors in the rabbit heart

J Med Chem 33: 1594-600 (1990)


BindingDB Entry DOI: 10.7270/Q25Q4X94
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)		BDBM48320
PNG
(4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-metho...)
Show SMILES CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
Show InChI InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)
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 200n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to 5-hydroxytryptamine 3 receptor entirely in guinea pig ileum

J Med Chem 33: 1594-600 (1990)


BindingDB Entry DOI: 10.7270/Q25Q4X94
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)		BDBM48320
PNG
(4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-metho...)
Show SMILES CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
Show InChI InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)
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 229n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Potency at neuronal 5-hydroxytryptamine 3 receptor in the rabbit heart

J Med Chem 33: 1594-600 (1990)


BindingDB Entry DOI: 10.7270/Q25Q4X94
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Mus musculus (house mouse))		BDBM48320
PNG
(4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-metho...)
Show SMILES CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
Show InChI InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)
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n/an/an/a 224n/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Potency to 5-hydroxytryptamine 3 receptor entirely in guinea pig ileum

J Med Chem 33: 1594-600 (1990)


BindingDB Entry DOI: 10.7270/Q25Q4X94
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Mus musculus (house mouse))		BDBM82561
PNG
(CAS_40796-97-2 | TROPANYL 3,5-DICHLOROBENZOATE | T...)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1cc(Cl)cc(Cl)c1 |r|
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/t12-,13+,14+
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n/an/an/a 6.20n/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to 5-hydroxytryptamine 3 receptor entirely in guinea pig ileum

J Med Chem 33: 1594-600 (1990)


BindingDB Entry DOI: 10.7270/Q25Q4X94
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Mus musculus (house mouse))		BDBM85330
PNG
(CAS_68647 | NSC_68647 | ONDANSETRON | Ondansetron ...)
Show SMILES Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C
Show InChI InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3
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n/an/an/a 13n/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Potency at neuronal 5-hydroxytryptamine 3 receptor in the rabbit heart

J Med Chem 33: 1594-600 (1990)


BindingDB Entry DOI: 10.7270/Q25Q4X94
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
5-hydroxytryptamine receptor 3A/3B


(Mus musculus (house mouse))		BDBM50227348
PNG
(CHEMBL41096 | SDZ-206-830)
Show SMILES CN1C2CCC1CC(C2)OC(=O)c1cn(C)c2ccc(F)cc12 |TLB:0:1:7.8.6:3.4,THB:9:7:1:3.4|
Show InChI InChI=1S/C18H21FN2O2/c1-20-10-16(15-7-11(19)3-6-17(15)20)18(22)23-14-8-12-4-5-13(9-14)21(12)2/h3,6-7,10,12-14H,4-5,8-9H2,1-2H3
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n/an/an/a 0.158n/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Potency at neuronal 5-hydroxytryptamine 3 receptors in the rabbit heart

J Med Chem 33: 1594-600 (1990)


BindingDB Entry DOI: 10.7270/Q25Q4X94
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Mus musculus (house mouse))		BDBM50108392
PNG
((3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-I...)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12 |r,THB:9:7:4.3:1|
Show InChI InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+
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n/an/an/a 0.813n/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to 5-hydroxytryptamine 3 receptor of neuronal in the afferent rabbit vagus

J Med Chem 33: 1594-600 (1990)


BindingDB Entry DOI: 10.7270/Q25Q4X94
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
5-hydroxytryptamine receptor 3A/3B


(Mus musculus (house mouse))		BDBM50014407
PNG
(2-(piperazin-1-yl)quinoline | 2-Piperazin-1-yl-qui...)
Show SMILES C1CN(CCN1)c1ccc2ccccc2n1
Show InChI InChI=1S/C13H15N3/c1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16/h1-6,14H,7-10H2
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n/an/an/a 2n/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Potency at neuronal 5-hydroxytryptamine 3 receptors in the rabbit heart

J Med Chem 33: 1594-600 (1990)


BindingDB Entry DOI: 10.7270/Q25Q4X94
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Mus musculus (house mouse))		BDBM50227350
PNG
(NORTROPISETRON | SDZ-206-792)
Show SMILES O=C(OC1CC2CCC(C1)N2)c1c[nH]c2ccccc12 |TLB:2:3:10:6.7|
Show InChI InChI=1S/C16H18N2O2/c19-16(14-9-17-15-4-2-1-3-13(14)15)20-12-7-10-5-6-11(8-12)18-10/h1-4,9-12,17-18H,5-8H2
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n/an/an/a 0.724n/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Potency at neuronal 5-hydroxytryptamine 3 receptor in the rabbit heart

J Med Chem 33: 1594-600 (1990)


BindingDB Entry DOI: 10.7270/Q25Q4X94
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Mus musculus (house mouse))		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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n/an/an/a 1.40n/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 3 receptor was determined by using [3H]-ICS 205-930 as radioligand in mouse N1E 115 cells

J Med Chem 33: 1594-600 (1990)


BindingDB Entry DOI: 10.7270/Q25Q4X94
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
5-hydroxytryptamine receptor 3A/3B


(Mus musculus (house mouse))		BDBM50449568
PNG
(CHEMBL2448558)
Show SMILES [H][C@]12CCCN(CC[C@@H]1NC(=O)c1cc(Cl)c(N)cc1OC)C2 |r,TLB:9:8:22:4.2.3|
Show InChI InChI=1S/C16H22ClN3O2/c1-22-15-8-13(18)12(17)7-11(15)16(21)19-14-4-6-20-5-2-3-10(14)9-20/h7-8,10,14H,2-6,9,18H2,1H3,(H,19,21)/t10-,14+/m1/s1
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n/an/an/a 3.20n/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to 5-hydroxytryptamine 3 receptor of neuronal in the afferent rabbit vagus

J Med Chem 33: 1594-600 (1990)


BindingDB Entry DOI: 10.7270/Q25Q4X94
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%