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PubMed code 9464362

Compile data set for download or QSAR
Found 19 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)		BDBM50449636
PNG
(BRL-43694 | GRANISETRON | Kytril | LY-278584 | San...)
Show SMILES [H][C@]12CCC[C@]([H])(C[C@H](C1)NC(=O)c1nn(C)c3ccccc13)N2C |r,TLB:24:23:8.9.7:2.4.3|
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)/t12-,13-,14+
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 0.600n/an/an/an/an/an/an/an/a



Universit£ Louis Pasteur

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity for 5-hydroxytryptamine 3 receptor by measuring displacement [3H]GR-65630 in rat cerebral cortex

J Med Chem 41: 311-7 (1998)


Article DOI: 10.1021/jm9705418
BindingDB Entry DOI: 10.7270/Q2N29XMV
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



Universit£ Louis Pasteur

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity for 5-hydroxytryptamine 3 receptor by measuring displacement [3H]GR-65630 in rat cerebral cortex

J Med Chem 41: 311-7 (1998)


Article DOI: 10.1021/jm9705418
BindingDB Entry DOI: 10.7270/Q2N29XMV
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



Universit£ Louis Pasteur

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity for 5-hydroxytryptamine 3 receptor by measuring displacement [3H]GR-65630 in rat cerebral cortex

J Med Chem 41: 311-7 (1998)


Article DOI: 10.1021/jm9705418
BindingDB Entry DOI: 10.7270/Q2N29XMV
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



Universit£ Louis Pasteur

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity for 5-hydroxytryptamine 3 receptor by measuring displacement [3H]GR-65630 in rat cerebral cortex

J Med Chem 41: 311-7 (1998)


Article DOI: 10.1021/jm9705418
BindingDB Entry DOI: 10.7270/Q2N29XMV
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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 54n/an/an/an/an/an/an/an/a



Universit£ Louis Pasteur

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity for 5-hydroxytryptamine 3 receptor by measuring displacement [3H]GR-65630 in rat cerebral cortex

J Med Chem 41: 311-7 (1998)


Article DOI: 10.1021/jm9705418
BindingDB Entry DOI: 10.7270/Q2N29XMV
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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 348n/an/an/an/an/an/an/an/a



Universit£ Louis Pasteur

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity for 5-hydroxytryptamine 3 receptor by measuring displacement [3H]GR-65630 in rat cerebral cortex

J Med Chem 41: 311-7 (1998)


Article DOI: 10.1021/jm9705418
BindingDB Entry DOI: 10.7270/Q2N29XMV
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)		BDBM50062449
PNG
(1-(4-Methyl-piperazin-1-yl)-phthalazine; hydrochlo...)
Show SMILES CN1CCN(CC1)c1nncc2ccccc12
Show InChI InChI=1S/C13H16N4/c1-16-6-8-17(9-7-16)13-12-5-3-2-4-11(12)10-14-15-13/h2-5,10H,6-9H2,1H3
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 1.00E+4n/an/an/an/an/an/an/an/a



Universit£ Louis Pasteur

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity for Muscarinic acetylcholine receptor M1 by measuring displacement of [3H]- pirenzepine from rat hipp...

J Med Chem 41: 311-7 (1998)


Article DOI: 10.1021/jm9705418
BindingDB Entry DOI: 10.7270/Q2N29XMV
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)		BDBM50062450
PNG
(1-(4-Methyl-piperazin-1-yl)-4-phenyl-phthalazine; ...)
Show SMILES CN1CCN(CC1)c1nnc(-c2ccccc2)c2ccccc12
Show InChI InChI=1S/C19H20N4/c1-22-11-13-23(14-12-22)19-17-10-6-5-9-16(17)18(20-21-19)15-7-3-2-4-8-15/h2-10H,11-14H2,1H3
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 1.30E+4n/an/an/an/an/an/an/an/a



Universit£ Louis Pasteur

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity for Muscarinic acetylcholine receptor M1 by measuring displacement of [3H]- pirenzepine from rat hipp...

J Med Chem 41: 311-7 (1998)


Article DOI: 10.1021/jm9705418
BindingDB Entry DOI: 10.7270/Q2N29XMV
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)		BDBM50062447
PNG
(3-(4-Methyl-piperazin-1-yl)-6-phenyl-pyridazine; h...)
Show SMILES CN1CCN(CC1)c1ccc(nn1)-c1ccccc1
Show InChI InChI=1S/C15H18N4/c1-18-9-11-19(12-10-18)15-8-7-14(16-17-15)13-5-3-2-4-6-13/h2-8H,9-12H2,1H3
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 1.56E+4n/an/an/an/an/an/an/an/a



Universit£ Louis Pasteur

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity for Muscarinic acetylcholine receptor M1 by measuring displacement of [3H]- pirenzepine from rat hipp...

J Med Chem 41: 311-7 (1998)


Article DOI: 10.1021/jm9705418
BindingDB Entry DOI: 10.7270/Q2N29XMV
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(RAT)		BDBM50062449
PNG
(1-(4-Methyl-piperazin-1-yl)-phthalazine; hydrochlo...)
Show SMILES CN1CCN(CC1)c1nncc2ccccc12
Show InChI InChI=1S/C13H16N4/c1-16-6-8-17(9-7-16)13-12-5-3-2-4-11(12)10-14-15-13/h2-5,10H,6-9H2,1H3
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 3.80E+4n/an/an/an/an/an/an/an/a



Universit£ Louis Pasteur

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity for Muscarinic acetylcholine receptor M2 by measuring displacement of [3H]- NMS ligand from rat cardi...

J Med Chem 41: 311-7 (1998)


Article DOI: 10.1021/jm9705418
BindingDB Entry DOI: 10.7270/Q2N29XMV
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)		BDBM50062451
PNG
(3-(4-Methyl-piperazin-1-yl)-5-phenyl-pyridazine; h...)
Show SMILES CN1CCN(CC1)c1cc(cnn1)-c1ccccc1
Show InChI InChI=1S/C15H18N4/c1-18-7-9-19(10-8-18)15-11-14(12-16-17-15)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3
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 6.20E+4n/an/an/an/an/an/an/an/a



Universit£ Louis Pasteur

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity for Muscarinic acetylcholine receptor M1 by measuring displacement of [3H]- pirenzepine from rat hipp...

J Med Chem 41: 311-7 (1998)


Article DOI: 10.1021/jm9705418
BindingDB Entry DOI: 10.7270/Q2N29XMV
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(RAT)		BDBM50062447
PNG
(3-(4-Methyl-piperazin-1-yl)-6-phenyl-pyridazine; h...)
Show SMILES CN1CCN(CC1)c1ccc(nn1)-c1ccccc1
Show InChI InChI=1S/C15H18N4/c1-18-9-11-19(12-10-18)15-8-7-14(16-17-15)13-5-3-2-4-6-13/h2-8H,9-12H2,1H3
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 7.10E+4n/an/an/an/an/an/an/an/a



Universit£ Louis Pasteur

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity for Muscarinic acetylcholine receptor M2 by measuring displacement of [3H]- NMS ligand from rat cardi...

J Med Chem 41: 311-7 (1998)


Article DOI: 10.1021/jm9705418
BindingDB Entry DOI: 10.7270/Q2N29XMV
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(RAT)		BDBM50062451
PNG
(3-(4-Methyl-piperazin-1-yl)-5-phenyl-pyridazine; h...)
Show SMILES CN1CCN(CC1)c1cc(cnn1)-c1ccccc1
Show InChI InChI=1S/C15H18N4/c1-18-7-9-19(10-8-18)15-11-14(12-16-17-15)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3
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 8.00E+4n/an/an/an/an/an/an/an/a



Universit£ Louis Pasteur

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity for Muscarinic acetylcholine receptor M2 by measuring displacement of [3H]- NMS ligand from rat cardi...

J Med Chem 41: 311-7 (1998)


Article DOI: 10.1021/jm9705418
BindingDB Entry DOI: 10.7270/Q2N29XMV
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(RAT)		BDBM50062450
PNG
(1-(4-Methyl-piperazin-1-yl)-4-phenyl-phthalazine; ...)
Show SMILES CN1CCN(CC1)c1nnc(-c2ccccc2)c2ccccc12
Show InChI InChI=1S/C19H20N4/c1-22-11-13-23(14-12-22)19-17-10-6-5-9-16(17)18(20-21-19)15-7-3-2-4-8-15/h2-10H,11-14H2,1H3
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 1.16E+5n/an/an/an/an/an/an/an/a



Universit£ Louis Pasteur

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity for Muscarinic acetylcholine receptor M2 by measuring displacement of [3H]- NMS ligand from rat cardi...

J Med Chem 41: 311-7 (1998)


Article DOI: 10.1021/jm9705418
BindingDB Entry DOI: 10.7270/Q2N29XMV
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)		BDBM50062446
PNG
(3-[3-(1-Methyl-1H-indol-3-yl)-[1,2,4]oxadiazol-5-y...)
Show SMILES Cn1cc(-c2noc(n2)C2CN3CCC2CC3)c2ccccc12 |TLB:7:9:13.12:15.16,(12.88,-12.88,;12.86,-11.36,;14.15,-10.61,;14.15,-9.1,;15.23,-8.03,;15.22,-6.52,;17.81,-6.52,;17.81,-8.01,;16.53,-8.78,;19.22,-8.8,;19.22,-10.41,;20.52,-11.16,;21.34,-9.77,;19.78,-9.35,;20.6,-7.97,;22.01,-8.78,;22.01,-10.39,;11.53,-9.11,;10.22,-8.34,;8.91,-9.11,;8.91,-10.63,;10.22,-11.4,;11.55,-10.63,)|
Show InChI InChI=1S/C18H20N4O/c1-21-10-15(13-4-2-3-5-16(13)21)17-19-18(23-20-17)14-11-22-8-6-12(14)7-9-22/h2-5,10,12,14H,6-9,11H2,1H3
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n/an/a 1.40n/an/an/an/an/an/a



Universit£ Louis Pasteur

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity for 5-hydroxytryptamine 3 receptor by measuring displacement [3H]GR-65630 in rat cerebral cortex.

J Med Chem 41: 311-7 (1998)


Article DOI: 10.1021/jm9705418
BindingDB Entry DOI: 10.7270/Q2N29XMV
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)		BDBM50062449
PNG
(1-(4-Methyl-piperazin-1-yl)-phthalazine; hydrochlo...)
Show SMILES CN1CCN(CC1)c1nncc2ccccc12
Show InChI InChI=1S/C13H16N4/c1-16-6-8-17(9-7-16)13-12-5-3-2-4-11(12)10-14-15-13/h2-5,10H,6-9H2,1H3
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n/an/a 10n/an/an/an/an/an/a



Universit£ Louis Pasteur

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity for 5-hydroxytryptamine 3 receptor by measuring displacement of [3H]granisetron from rat cerebral cor...

J Med Chem 41: 311-7 (1998)


Article DOI: 10.1021/jm9705418
BindingDB Entry DOI: 10.7270/Q2N29XMV
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)		BDBM50062451
PNG
(3-(4-Methyl-piperazin-1-yl)-5-phenyl-pyridazine; h...)
Show SMILES CN1CCN(CC1)c1cc(cnn1)-c1ccccc1
Show InChI InChI=1S/C15H18N4/c1-18-7-9-19(10-8-18)15-11-14(12-16-17-15)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3
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n/an/a 36n/an/an/an/an/an/a



Universit£ Louis Pasteur

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity for 5-hydroxytryptamine 3 receptor by measuring displacement of [3H]granisetron from rat cerebral cor...

J Med Chem 41: 311-7 (1998)


Article DOI: 10.1021/jm9705418
BindingDB Entry DOI: 10.7270/Q2N29XMV
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)		BDBM50062450
PNG
(1-(4-Methyl-piperazin-1-yl)-4-phenyl-phthalazine; ...)
Show SMILES CN1CCN(CC1)c1nnc(-c2ccccc2)c2ccccc12
Show InChI InChI=1S/C19H20N4/c1-22-11-13-23(14-12-22)19-17-10-6-5-9-16(17)18(20-21-19)15-7-3-2-4-8-15/h2-10H,11-14H2,1H3
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n/an/a 370n/an/an/an/an/an/a



Universit£ Louis Pasteur

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity for 5-hydroxytryptamine 3 receptor by measuring displacement of [3H]granisetron from rat cerebral cor...

J Med Chem 41: 311-7 (1998)


Article DOI: 10.1021/jm9705418
BindingDB Entry DOI: 10.7270/Q2N29XMV
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)		BDBM50062447
PNG
(3-(4-Methyl-piperazin-1-yl)-6-phenyl-pyridazine; h...)
Show SMILES CN1CCN(CC1)c1ccc(nn1)-c1ccccc1
Show InChI InChI=1S/C15H18N4/c1-18-9-11-19(12-10-18)15-8-7-14(16-17-15)13-5-3-2-4-6-13/h2-8H,9-12H2,1H3
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n/an/a 425n/an/an/an/an/an/a



Universit£ Louis Pasteur

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity for 5-hydroxytryptamine 3 receptor by measuring displacement of [3H]granisetron from rat cerebral cor...

J Med Chem 41: 311-7 (1998)


Article DOI: 10.1021/jm9705418
BindingDB Entry DOI: 10.7270/Q2N29XMV
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%