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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 50035430   
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
Neuronal acetylcholine receptor subunit alpha-3/beta-4


(Homo sapiens (Human))
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/a 1.80E+3n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Antagonism of ACh response at Nicotinic acetylcholine receptor alpha4-beta2 expressed in xenopus oocytes


Bioorg Med Chem Lett 14: 1849-53 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.104
BindingDB Entry DOI: 10.7270/Q2PK0GQW
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(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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n/an/a 2.50E+4n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of the response to ACh when coapplied with Nicotinic acetylcholine receptor alpha7


Bioorg Med Chem Lett 14: 1849-53 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.104
BindingDB Entry DOI: 10.7270/Q2PK0GQW
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-4


(Homo sapiens (Human))
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/a 2.70E+4n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Antagonism of ACh-evoked responses at human Nicotinic acetylcholine receptor alpha3-beta4 expressed in xenopus oocytes


Bioorg Med Chem Lett 14: 1849-53 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.104
BindingDB Entry DOI: 10.7270/Q2PK0GQW
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Homo sapiens (Human))
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/a 6.60E+4n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Antagonism of ACh-evoked responses at human Nicotinic acetylcholine receptor alpha3-beta4 expressed in xenopus oocytes


Bioorg Med Chem Lett 14: 1849-53 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.104
BindingDB Entry DOI: 10.7270/Q2PK0GQW
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Homo sapiens (Human))
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/a 1.70E+5n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Antagonism of ACh response at Nicotinic acetylcholine receptor alpha4-beta2 expressed in xenopus oocytes


Bioorg Med Chem Lett 14: 1849-53 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.104
BindingDB Entry DOI: 10.7270/Q2PK0GQW
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-3/beta-4


(Homo sapiens (Human))
BDBM50164613
PNG
((-)-Spiro[1-azabicyclo(2.2.2)octane-3,5'-oxazolidi...)
Show SMILES O=C1NC[C@@]2(CN3CCC2CC3)O1 |wU:4.13,(17.66,3,;16.71,1.79,;17.15,.32,;15.87,-.57,;14.65,.37,;14.65,-1.17,;13.32,-1.92,;13.8,-.68,;12.7,-.03,;13.32,1.16,;12,.37,;12,-1.17,;15.17,1.82,)|
Show InChI InChI=1S/C9H14N2O2/c12-8-10-5-9(13-8)6-11-3-1-7(9)2-4-11/h7H,1-6H2,(H,10,12)/t9-/m0/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Antagonism of ACh-evoked responses at human Nicotinic acetylcholine receptor alpha3-beta4 expressed in xenopus oocytes


Bioorg Med Chem Lett 14: 1849-53 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.104
BindingDB Entry DOI: 10.7270/Q2PK0GQW
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2


(Homo sapiens (Human))
BDBM50164613
PNG
((-)-Spiro[1-azabicyclo(2.2.2)octane-3,5'-oxazolidi...)
Show SMILES O=C1NC[C@@]2(CN3CCC2CC3)O1 |wU:4.13,(17.66,3,;16.71,1.79,;17.15,.32,;15.87,-.57,;14.65,.37,;14.65,-1.17,;13.32,-1.92,;13.8,-.68,;12.7,-.03,;13.32,1.16,;12,.37,;12,-1.17,;15.17,1.82,)|
Show InChI InChI=1S/C9H14N2O2/c12-8-10-5-9(13-8)6-11-3-1-7(9)2-4-11/h7H,1-6H2,(H,10,12)/t9-/m0/s1
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n/an/a>2.00E+6n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Antagonism of ACh response at Nicotinic acetylcholine receptor alpha4-beta2 expressed in xenopus oocytes


Bioorg Med Chem Lett 14: 1849-53 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.104
BindingDB Entry DOI: 10.7270/Q2PK0GQW
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(RAT)
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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n/an/an/an/a 1.20E+4n/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Response at rat 5-hydroxytryptamine 3a receptor expressed in xenopus oocytes


Bioorg Med Chem Lett 14: 1849-53 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.104
BindingDB Entry DOI: 10.7270/Q2PK0GQW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))
BDBM50164613
PNG
((-)-Spiro[1-azabicyclo(2.2.2)octane-3,5'-oxazolidi...)
Show SMILES O=C1NC[C@@]2(CN3CCC2CC3)O1 |wU:4.13,(17.66,3,;16.71,1.79,;17.15,.32,;15.87,-.57,;14.65,.37,;14.65,-1.17,;13.32,-1.92,;13.8,-.68,;12.7,-.03,;13.32,1.16,;12,.37,;12,-1.17,;15.17,1.82,)|
Show InChI InChI=1S/C9H14N2O2/c12-8-10-5-9(13-8)6-11-3-1-7(9)2-4-11/h7H,1-6H2,(H,10,12)/t9-/m0/s1
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n/an/an/an/a 380n/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Activation responses to that evoked by ACh at human Nicotinic acetylcholine receptor alpha-7 expressed in xenopus oocytes


Bioorg Med Chem Lett 14: 1849-53 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.104
BindingDB Entry DOI: 10.7270/Q2PK0GQW
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(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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n/an/an/an/a 10n/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Activation responses to that evoked by ACh at human Nicotinic acetylcholine receptor alpha-7 expressed in xenopus oocytes


Bioorg Med Chem Lett 14: 1849-53 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.104
BindingDB Entry DOI: 10.7270/Q2PK0GQW
More data for this
Ligand-Target Pair