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Articleid 50034710

Compile data set for download or QSAR
Found 14 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


(RAT)		BDBM50056419
PNG
(4-Amino-N-(1-aza-bicyclo[2.2.2]oct-3-yl)-5-chloro-...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CN2CCC1CC2 |wD:13.13,TLB:12:13:17.16:19.20,(11.11,-14.18,;11.11,-12.63,;9.77,-11.88,;8.43,-12.66,;7.09,-11.89,;5.75,-12.66,;7.09,-10.33,;5.76,-9.57,;8.43,-9.56,;9.75,-10.36,;11.09,-9.59,;11.11,-8.04,;12.44,-10.36,;13.77,-9.59,;14.8,-8.58,;16.63,-8.19,;17.94,-9.45,;16.9,-10.39,;15.57,-9.1,;15.88,-7.77,;16.88,-7.14,)|
Show InChI InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)/t13-/m1/s1
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 0.230n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vivo for the antagonistic activity towards 5-hydroxytryptamine 3 receptor

Bioorg Med Chem Lett 2: 1613-1618 (1992)


Article DOI: 10.1016/S0960-894X(00)80441-2
BindingDB Entry DOI: 10.7270/Q2J67HFB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(RAT)		BDBM50181836
PNG
(4-Amino-N-(1-aza-tricyclo[3.3.1.0*3,7*]non-4-yl)-5...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C2CC3CN(CC13)C2 |r,TLB:12:13:16.15:18.19.21,15:14:19:16.17,THB:17:18:13:16.15,17:16:13:18.19.21,12:13:19:16.17,15:16:19:13.14.21|
Show InChI InChI=1S/C16H20ClN3O2/c1-22-14-4-13(18)12(17)3-10(14)16(21)19-15-9-2-8-5-20(6-9)7-11(8)15/h3-4,8-9,11,15H,2,5-7,18H2,1H3,(H,19,21)
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 1.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vivo for the antagonistic activity towards 5-hydroxytryptamine 3 receptor

Bioorg Med Chem Lett 2: 1613-1618 (1992)


Article DOI: 10.1016/S0960-894X(00)80441-2
BindingDB Entry DOI: 10.7270/Q2J67HFB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(RAT)		BDBM50449570
PNG
(CHEMBL2448137)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)N[C@H]1C2CC3CN(CC13)C2 |r,TLB:12:13:16.15:18.19.21,15:14:19:16.17,THB:17:18:13:16.15,17:16:13:18.19.21,12:13:19:16.17,15:16:19:13.14.21|
Show InChI InChI=1S/C16H20ClN3O2/c1-22-14-4-13(18)12(17)3-10(14)16(21)19-15-9-2-8-5-20(6-9)7-11(8)15/h3-4,8-9,11,15H,2,5-7,18H2,1H3,(H,19,21)/t8?,9?,11?,15-/m0/s1
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 3.90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vivo for the antagonistic activity towards 5-hydroxytryptamine 3 receptor

Bioorg Med Chem Lett 2: 1613-1618 (1992)


Article DOI: 10.1016/S0960-894X(00)80441-2
BindingDB Entry DOI: 10.7270/Q2J67HFB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(RAT)		BDBM50212465
PNG
(Renzapride)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1CCN2CCC1C2 |TLB:12:13:20:18.17|
Show InChI InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-3-5-19-4-2-9(13)8-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)
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 5.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the agonistic activity towards 5-hydroxytryptamine 4 receptor using the rat tunica muscularis mucosae (TMM) esophagus stri...

Bioorg Med Chem Lett 2: 1613-1618 (1992)


Article DOI: 10.1016/S0960-894X(00)80441-2
BindingDB Entry DOI: 10.7270/Q2J67HFB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(RAT)		BDBM50155152
PNG
(4-Amino-N-(1-aza-tricyclo[3.3.1.1*3,7*]dec-4-yl)-5...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1C2CC3CC1CN(C3)C2 |TLB:12:13:17:20.19.21,22:20:13.14.15:17,THB:21:20:13:16.15.17,21:16:13:20.19.22,22:14:17:20.19.21,(8.67,-11.69,;8.67,-10.15,;7.33,-9.38,;5.99,-10.15,;4.66,-9.38,;3.32,-10.15,;4.66,-7.83,;3.33,-7.06,;5.99,-7.05,;7.33,-7.82,;8.66,-7.05,;8.66,-5.5,;10.01,-7.81,;11.34,-7.04,;12.54,-5.76,;13.85,-6.25,;15.25,-5.9,;14.24,-7.18,;12.84,-6.62,;12.82,-5.01,;13.87,-3.79,;15.27,-4.37,;12.52,-4.26,)|
Show InChI InChI=1S/C17H22ClN3O2/c1-23-15-5-14(19)13(18)4-12(15)17(22)20-16-10-2-9-3-11(16)8-21(6-9)7-10/h4-5,9-11,16H,2-3,6-8,19H2,1H3,(H,20,22)/t9?,10?,11?,16-
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 336n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vivo for the antagonistic activity towards 5-hydroxytryptamine 3 receptor

Bioorg Med Chem Lett 2: 1613-1618 (1992)


Article DOI: 10.1016/S0960-894X(00)80441-2
BindingDB Entry DOI: 10.7270/Q2J67HFB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(RAT)		BDBM50155152
PNG
(4-Amino-N-(1-aza-tricyclo[3.3.1.1*3,7*]dec-4-yl)-5...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1C2CC3CC1CN(C3)C2 |TLB:12:13:17:20.19.21,22:20:13.14.15:17,THB:21:20:13:16.15.17,21:16:13:20.19.22,22:14:17:20.19.21,(8.67,-11.69,;8.67,-10.15,;7.33,-9.38,;5.99,-10.15,;4.66,-9.38,;3.32,-10.15,;4.66,-7.83,;3.33,-7.06,;5.99,-7.05,;7.33,-7.82,;8.66,-7.05,;8.66,-5.5,;10.01,-7.81,;11.34,-7.04,;12.54,-5.76,;13.85,-6.25,;15.25,-5.9,;14.24,-7.18,;12.84,-6.62,;12.82,-5.01,;13.87,-3.79,;15.27,-4.37,;12.52,-4.26,)|
Show InChI InChI=1S/C17H22ClN3O2/c1-23-15-5-14(19)13(18)4-12(15)17(22)20-16-10-2-9-3-11(16)8-21(6-9)7-10/h4-5,9-11,16H,2-3,6-8,19H2,1H3,(H,20,22)/t9?,10?,11?,16-
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 336n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vivo for the antagonistic activity towards 5-hydroxytryptamine 3 receptor

Bioorg Med Chem Lett 2: 1613-1618 (1992)


Article DOI: 10.1016/S0960-894X(00)80441-2
BindingDB Entry DOI: 10.7270/Q2J67HFB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(RAT)		BDBM50005836
PNG
(4-Amino-5-chloro-N-{1-[3-(4-fluoro-phenoxy)-propyl...)
Show SMILES COC1CN(CCCOc2ccc(F)cc2)CCC1NC(=O)c1cc(Cl)c(N)cc1OC
Show InChI InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)
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 1.50E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vivo for the antagonistic activity towards 5-hydroxytryptamine 3 receptor

Bioorg Med Chem Lett 2: 1613-1618 (1992)


Article DOI: 10.1016/S0960-894X(00)80441-2
BindingDB Entry DOI: 10.7270/Q2J67HFB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(RAT)		BDBM50155152
PNG
(4-Amino-N-(1-aza-tricyclo[3.3.1.1*3,7*]dec-4-yl)-5...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1C2CC3CC1CN(C3)C2 |TLB:12:13:17:20.19.21,22:20:13.14.15:17,THB:21:20:13:16.15.17,21:16:13:20.19.22,22:14:17:20.19.21,(8.67,-11.69,;8.67,-10.15,;7.33,-9.38,;5.99,-10.15,;4.66,-9.38,;3.32,-10.15,;4.66,-7.83,;3.33,-7.06,;5.99,-7.05,;7.33,-7.82,;8.66,-7.05,;8.66,-5.5,;10.01,-7.81,;11.34,-7.04,;12.54,-5.76,;13.85,-6.25,;15.25,-5.9,;14.24,-7.18,;12.84,-6.62,;12.82,-5.01,;13.87,-3.79,;15.27,-4.37,;12.52,-4.26,)|
Show InChI InChI=1S/C17H22ClN3O2/c1-23-15-5-14(19)13(18)4-12(15)17(22)20-16-10-2-9-3-11(16)8-21(6-9)7-10/h4-5,9-11,16H,2-3,6-8,19H2,1H3,(H,20,22)/t9?,10?,11?,16-
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n/an/an/an/a 538n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the agonistic activity towards 5-hydroxytryptamine 4 receptor using the rat tunica muscularis mucosae (TMM) esophagus stri...

Bioorg Med Chem Lett 2: 1613-1618 (1992)


Article DOI: 10.1016/S0960-894X(00)80441-2
BindingDB Entry DOI: 10.7270/Q2J67HFB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(RAT)		BDBM50449570
PNG
(CHEMBL2448137)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)N[C@H]1C2CC3CN(CC13)C2 |r,TLB:12:13:16.15:18.19.21,15:14:19:16.17,THB:17:18:13:16.15,17:16:13:18.19.21,12:13:19:16.17,15:16:19:13.14.21|
Show InChI InChI=1S/C16H20ClN3O2/c1-22-14-4-13(18)12(17)3-10(14)16(21)19-15-9-2-8-5-20(6-9)7-11(8)15/h3-4,8-9,11,15H,2,5-7,18H2,1H3,(H,19,21)/t8?,9?,11?,15-/m0/s1
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n/an/an/an/a 3.87E+3n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the agonistic activity towards 5-hydroxytryptamine 4 receptor using the rat tunica muscularis mucosae (TMM) esophagus stri...

Bioorg Med Chem Lett 2: 1613-1618 (1992)


Article DOI: 10.1016/S0960-894X(00)80441-2
BindingDB Entry DOI: 10.7270/Q2J67HFB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(RAT)		BDBM50212465
PNG
(Renzapride)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1CCN2CCC1C2 |TLB:12:13:20:18.17|
Show InChI InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-3-5-19-4-2-9(13)8-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)
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n/an/an/an/a 98n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the agonistic activity towards 5-hydroxytryptamine 4 receptor using the rat tunica muscularis mucosae (TMM) esophagus stri...

Bioorg Med Chem Lett 2: 1613-1618 (1992)


Article DOI: 10.1016/S0960-894X(00)80441-2
BindingDB Entry DOI: 10.7270/Q2J67HFB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(RAT)		BDBM50155152
PNG
(4-Amino-N-(1-aza-tricyclo[3.3.1.1*3,7*]dec-4-yl)-5...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1C2CC3CC1CN(C3)C2 |TLB:12:13:17:20.19.21,22:20:13.14.15:17,THB:21:20:13:16.15.17,21:16:13:20.19.22,22:14:17:20.19.21,(8.67,-11.69,;8.67,-10.15,;7.33,-9.38,;5.99,-10.15,;4.66,-9.38,;3.32,-10.15,;4.66,-7.83,;3.33,-7.06,;5.99,-7.05,;7.33,-7.82,;8.66,-7.05,;8.66,-5.5,;10.01,-7.81,;11.34,-7.04,;12.54,-5.76,;13.85,-6.25,;15.25,-5.9,;14.24,-7.18,;12.84,-6.62,;12.82,-5.01,;13.87,-3.79,;15.27,-4.37,;12.52,-4.26,)|
Show InChI InChI=1S/C17H22ClN3O2/c1-23-15-5-14(19)13(18)4-12(15)17(22)20-16-10-2-9-3-11(16)8-21(6-9)7-10/h4-5,9-11,16H,2-3,6-8,19H2,1H3,(H,20,22)/t9?,10?,11?,16-
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n/an/an/an/a 538n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vivo for the antagonistic activity towards 5-hydroxytryptamine 3 receptor

Bioorg Med Chem Lett 2: 1613-1618 (1992)


Article DOI: 10.1016/S0960-894X(00)80441-2
BindingDB Entry DOI: 10.7270/Q2J67HFB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(RAT)		BDBM50056419
PNG
(4-Amino-N-(1-aza-bicyclo[2.2.2]oct-3-yl)-5-chloro-...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CN2CCC1CC2 |wD:13.13,TLB:12:13:17.16:19.20,(11.11,-14.18,;11.11,-12.63,;9.77,-11.88,;8.43,-12.66,;7.09,-11.89,;5.75,-12.66,;7.09,-10.33,;5.76,-9.57,;8.43,-9.56,;9.75,-10.36,;11.09,-9.59,;11.11,-8.04,;12.44,-10.36,;13.77,-9.59,;14.8,-8.58,;16.63,-8.19,;17.94,-9.45,;16.9,-10.39,;15.57,-9.1,;15.88,-7.77,;16.88,-7.14,)|
Show InChI InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)/t13-/m1/s1
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n/an/an/an/a 203n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the agonistic activity towards 5-hydroxytryptamine 4 receptor using the rat tunica muscularis mucosae (TMM) esophagus stri...

Bioorg Med Chem Lett 2: 1613-1618 (1992)


Article DOI: 10.1016/S0960-894X(00)80441-2
BindingDB Entry DOI: 10.7270/Q2J67HFB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(RAT)		BDBM50005836
PNG
(4-Amino-5-chloro-N-{1-[3-(4-fluoro-phenoxy)-propyl...)
Show SMILES COC1CN(CCCOc2ccc(F)cc2)CCC1NC(=O)c1cc(Cl)c(N)cc1OC
Show InChI InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)
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n/an/an/an/a 55n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the agonistic activity towards 5-hydroxytryptamine 4 receptor using the rat tunica muscularis mucosae (TMM) esophagus stri...

Bioorg Med Chem Lett 2: 1613-1618 (1992)


Article DOI: 10.1016/S0960-894X(00)80441-2
BindingDB Entry DOI: 10.7270/Q2J67HFB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(RAT)		BDBM50181836
PNG
(4-Amino-N-(1-aza-tricyclo[3.3.1.0*3,7*]non-4-yl)-5...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C2CC3CN(CC13)C2 |r,TLB:12:13:16.15:18.19.21,15:14:19:16.17,THB:17:18:13:16.15,17:16:13:18.19.21,12:13:19:16.17,15:16:19:13.14.21|
Show InChI InChI=1S/C16H20ClN3O2/c1-22-14-4-13(18)12(17)3-10(14)16(21)19-15-9-2-8-5-20(6-9)7-11(8)15/h3-4,8-9,11,15H,2,5-7,18H2,1H3,(H,19,21)
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n/an/an/an/a 51n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the agonistic activity towards 5-hydroxytryptamine 4 receptor using the rat tunica muscularis mucosae (TMM) esophagus stri...

Bioorg Med Chem Lett 2: 1613-1618 (1992)


Article DOI: 10.1016/S0960-894X(00)80441-2
BindingDB Entry DOI: 10.7270/Q2J67HFB
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%