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PubMed code 11755351

Compile data set for download or QSAR
Found 24 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)		BDBM50103072
PNG
(1-Benzyl-2-piperazin-1-yl-1H-benzoimidazole | CHEM...)
Show SMILES C(c1ccccc1)n1c(nc2ccccc12)N1CCNCC1
Show InChI InChI=1S/C18H20N4/c1-2-6-15(7-3-1)14-22-17-9-5-4-8-16(17)20-18(22)21-12-10-19-11-13-21/h1-9,19H,10-14H2
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 0.620n/an/an/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Binding affinity towards rat 5-hydroxytryptamine 3 receptor was evaluated

Bioorg Med Chem Lett 12: 189-92 (2001)


BindingDB Entry DOI: 10.7270/Q20R9PX0
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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 1.60n/an/an/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Binding affinity towards rat 5-hydroxytryptamine 3 receptor was evaluated

Bioorg Med Chem Lett 12: 189-92 (2001)


BindingDB Entry DOI: 10.7270/Q20R9PX0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)		BDBM50108391
PNG
(4-Amino-5-chloro-2-methoxy-benzoic acid 2-methyl-2...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)OC1CC2CCC1CN2C |TLB:21:20:13.14:17.16,12:13:20.19:17.16|
Show InChI InChI=1S/C16H21ClN2O3/c1-19-8-9-3-4-10(19)5-14(9)22-16(20)11-6-12(17)13(18)7-15(11)21-2/h6-7,9-10,14H,3-5,8,18H2,1-2H3
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 11n/an/an/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Binding affinity towards 5-HT4 receptor in striatum membranes of guinea-pig brain was evaluated

Bioorg Med Chem Lett 12: 189-92 (2001)


BindingDB Entry DOI: 10.7270/Q20R9PX0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)		BDBM50108391
PNG
(4-Amino-5-chloro-2-methoxy-benzoic acid 2-methyl-2...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)OC1CC2CCC1CN2C |TLB:21:20:13.14:17.16,12:13:20.19:17.16|
Show InChI InChI=1S/C16H21ClN2O3/c1-19-8-9-3-4-10(19)5-14(9)22-16(20)11-6-12(17)13(18)7-15(11)21-2/h6-7,9-10,14H,3-5,8,18H2,1-2H3
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 11.2n/an/an/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Binding affinity towards 5-HT3 receptor in rat was evaluated

Bioorg Med Chem Lett 12: 189-92 (2001)


BindingDB Entry DOI: 10.7270/Q20R9PX0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)		BDBM50108388
PNG
(4-Amino-5-chloro-2-methoxy-benzoic acid 2-methyl-2...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)OC1CC2CCC1N(C)C2 |TLB:20:19:13.14:17.16,THB:12:13:19.21:17.16|
Show InChI InChI=1S/C16H21ClN2O3/c1-19-8-9-3-4-13(19)15(5-9)22-16(20)10-6-11(17)12(18)7-14(10)21-2/h6-7,9,13,15H,3-5,8,18H2,1-2H3
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 13.8n/an/an/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Binding affinity towards 5-HT3 receptor in rat was evaluated

Bioorg Med Chem Lett 12: 189-92 (2001)


BindingDB Entry DOI: 10.7270/Q20R9PX0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)		BDBM50108388
PNG
(4-Amino-5-chloro-2-methoxy-benzoic acid 2-methyl-2...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)OC1CC2CCC1N(C)C2 |TLB:20:19:13.14:17.16,THB:12:13:19.21:17.16|
Show InChI InChI=1S/C16H21ClN2O3/c1-19-8-9-3-4-13(19)15(5-9)22-16(20)10-6-11(17)12(18)7-14(10)21-2/h6-7,9,13,15H,3-5,8,18H2,1-2H3
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 14n/an/an/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Binding affinity towards 5-HT3 receptor in rat was evaluated

Bioorg Med Chem Lett 12: 189-92 (2001)


BindingDB Entry DOI: 10.7270/Q20R9PX0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(GUINEA PIG)		BDBM50108391
PNG
(4-Amino-5-chloro-2-methoxy-benzoic acid 2-methyl-2...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)OC1CC2CCC1CN2C |TLB:21:20:13.14:17.16,12:13:20.19:17.16|
Show InChI InChI=1S/C16H21ClN2O3/c1-19-8-9-3-4-10(19)5-14(9)22-16(20)11-6-12(17)13(18)7-15(11)21-2/h6-7,9-10,14H,3-5,8,18H2,1-2H3
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 83n/an/an/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 4 receptor in striatum membranes of guinea-pig brain was evaluated

Bioorg Med Chem Lett 12: 189-92 (2001)


BindingDB Entry DOI: 10.7270/Q20R9PX0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(GUINEA PIG)		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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 125n/an/an/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 4 receptor in striatum membranes of guinea-pig brain was evaluated

Bioorg Med Chem Lett 12: 189-92 (2001)


BindingDB Entry DOI: 10.7270/Q20R9PX0
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))		BDBM50108390
PNG
(4-Amino-5-chloro-2-methoxy-N-(2-methyl-2-aza-bicyc...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC1CN2C |TLB:12:13:20.19:17.16,21:20:13.14:17.16|
Show InChI InChI=1S/C16H22ClN3O2/c1-20-8-9-3-4-10(20)5-14(9)19-16(21)11-6-12(17)13(18)7-15(11)22-2/h6-7,9-10,14H,3-5,8,18H2,1-2H3,(H,19,21)
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 130n/an/an/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Binding affinity towards Dopamine receptor D2 in rat was evaluated

Bioorg Med Chem Lett 12: 189-92 (2001)


BindingDB Entry DOI: 10.7270/Q20R9PX0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(GUINEA PIG)		BDBM50108391
PNG
(4-Amino-5-chloro-2-methoxy-benzoic acid 2-methyl-2...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)OC1CC2CCC1CN2C |TLB:21:20:13.14:17.16,12:13:20.19:17.16|
Show InChI InChI=1S/C16H21ClN2O3/c1-19-8-9-3-4-10(19)5-14(9)22-16(20)11-6-12(17)13(18)7-15(11)21-2/h6-7,9-10,14H,3-5,8,18H2,1-2H3
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 240n/an/an/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Binding affinity towards 5-HT4 receptor in striatum membranes of guinea-pig brain was evaluated

Bioorg Med Chem Lett 12: 189-92 (2001)


BindingDB Entry DOI: 10.7270/Q20R9PX0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)		BDBM50108389
PNG
(4-Amino-5-chloro-2-methoxy-N-(2-methyl-2-aza-bicyc...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC1N(C)C2 |TLB:20:19:13.14:17.16,THB:12:13:19.21:17.16|
Show InChI InChI=1S/C16H22ClN3O2/c1-20-8-9-3-4-14(20)13(5-9)19-16(21)10-6-11(17)12(18)7-15(10)22-2/h6-7,9,13-14H,3-5,8,18H2,1-2H3,(H,19,21)
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 327n/an/an/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Binding affinity towards D2 receptor in rat was evaluated

Bioorg Med Chem Lett 12: 189-92 (2001)


BindingDB Entry DOI: 10.7270/Q20R9PX0
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))		BDBM50108390
PNG
(4-Amino-5-chloro-2-methoxy-N-(2-methyl-2-aza-bicyc...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC1CN2C |TLB:12:13:20.19:17.16,21:20:13.14:17.16|
Show InChI InChI=1S/C16H22ClN3O2/c1-20-8-9-3-4-10(20)5-14(9)19-16(21)11-6-12(17)13(18)7-15(11)22-2/h6-7,9-10,14H,3-5,8,18H2,1-2H3,(H,19,21)
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 842n/an/an/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Binding affinity towards D2 receptor in rat was evaluated

Bioorg Med Chem Lett 12: 189-92 (2001)


BindingDB Entry DOI: 10.7270/Q20R9PX0
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))		BDBM50108389
PNG
(4-Amino-5-chloro-2-methoxy-N-(2-methyl-2-aza-bicyc...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC1N(C)C2 |TLB:20:19:13.14:17.16,THB:12:13:19.21:17.16|
Show InChI InChI=1S/C16H22ClN3O2/c1-20-8-9-3-4-14(20)13(5-9)19-16(21)10-6-11(17)12(18)7-15(10)22-2/h6-7,9,13-14H,3-5,8,18H2,1-2H3,(H,19,21)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Binding affinity towards D2 receptor in rat was evaluated

Bioorg Med Chem Lett 12: 189-92 (2001)


BindingDB Entry DOI: 10.7270/Q20R9PX0
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))		BDBM50103072
PNG
(1-Benzyl-2-piperazin-1-yl-1H-benzoimidazole | CHEM...)
Show SMILES C(c1ccccc1)n1c(nc2ccccc12)N1CCNCC1
Show InChI InChI=1S/C18H20N4/c1-2-6-15(7-3-1)14-22-17-9-5-4-8-16(17)20-18(22)21-12-10-19-11-13-21/h1-9,19H,10-14H2
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n/an/a>1.00E+3n/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Binding affinity towards Dopamine receptor D2 in rat was evaluated

Bioorg Med Chem Lett 12: 189-92 (2001)


BindingDB Entry DOI: 10.7270/Q20R9PX0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(GUINEA PIG)		BDBM50103072
PNG
(1-Benzyl-2-piperazin-1-yl-1H-benzoimidazole | CHEM...)
Show SMILES C(c1ccccc1)n1c(nc2ccccc12)N1CCNCC1
Show InChI InChI=1S/C18H20N4/c1-2-6-15(7-3-1)14-22-17-9-5-4-8-16(17)20-18(22)21-12-10-19-11-13-21/h1-9,19H,10-14H2
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n/an/a>1.00E+3n/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 4 receptor in striatum membranes of guinea-pig brain was evaluated

Bioorg Med Chem Lett 12: 189-92 (2001)


BindingDB Entry DOI: 10.7270/Q20R9PX0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(GUINEA PIG)		BDBM50108388
PNG
(4-Amino-5-chloro-2-methoxy-benzoic acid 2-methyl-2...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)OC1CC2CCC1N(C)C2 |TLB:20:19:13.14:17.16,THB:12:13:19.21:17.16|
Show InChI InChI=1S/C16H21ClN2O3/c1-19-8-9-3-4-13(19)15(5-9)22-16(20)10-6-11(17)12(18)7-14(10)21-2/h6-7,9,13,15H,3-5,8,18H2,1-2H3
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Universidad de Alcal£

Curated by ChEMBL


Assay Description
Binding affinity towards 5-HT4 receptor in striatum membranes of guinea-pig brain was evaluated

Bioorg Med Chem Lett 12: 189-92 (2001)


BindingDB Entry DOI: 10.7270/Q20R9PX0
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(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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n/an/a>1.00E+3n/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Binding affinity towards 5-HT3 receptor in rat was evaluated

Bioorg Med Chem Lett 12: 189-92 (2001)


BindingDB Entry DOI: 10.7270/Q20R9PX0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)		BDBM50108390
PNG
(4-Amino-5-chloro-2-methoxy-N-(2-methyl-2-aza-bicyc...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC1CN2C |TLB:12:13:20.19:17.16,21:20:13.14:17.16|
Show InChI InChI=1S/C16H22ClN3O2/c1-20-8-9-3-4-10(20)5-14(9)19-16(21)11-6-12(17)13(18)7-15(11)22-2/h6-7,9-10,14H,3-5,8,18H2,1-2H3,(H,19,21)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 4 receptor in striatum membranes of guinea-pig brain was evaluated

Bioorg Med Chem Lett 12: 189-92 (2001)


BindingDB Entry DOI: 10.7270/Q20R9PX0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(GUINEA PIG)		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/a>1.00E+3n/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Binding affinity towards 5-HT3 receptor in rat was evaluated

Bioorg Med Chem Lett 12: 189-92 (2001)


BindingDB Entry DOI: 10.7270/Q20R9PX0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(GUINEA PIG)		BDBM50108390
PNG
(4-Amino-5-chloro-2-methoxy-N-(2-methyl-2-aza-bicyc...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC1CN2C |TLB:12:13:20.19:17.16,21:20:13.14:17.16|
Show InChI InChI=1S/C16H22ClN3O2/c1-20-8-9-3-4-10(20)5-14(9)19-16(21)11-6-12(17)13(18)7-15(11)22-2/h6-7,9-10,14H,3-5,8,18H2,1-2H3,(H,19,21)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Binding affinity towards 5-HT4 receptor in striatum membranes of guinea-pig brain was evaluated

Bioorg Med Chem Lett 12: 189-92 (2001)


BindingDB Entry DOI: 10.7270/Q20R9PX0
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(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/a>1.00E+3n/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Binding affinity towards Dopamine receptor D2 in rat was evaluated

Bioorg Med Chem Lett 12: 189-92 (2001)


BindingDB Entry DOI: 10.7270/Q20R9PX0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(GUINEA PIG)		BDBM50108389
PNG
(4-Amino-5-chloro-2-methoxy-N-(2-methyl-2-aza-bicyc...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC1N(C)C2 |TLB:20:19:13.14:17.16,THB:12:13:19.21:17.16|
Show InChI InChI=1S/C16H22ClN3O2/c1-20-8-9-3-4-14(20)13(5-9)19-16(21)10-6-11(17)12(18)7-15(10)22-2/h6-7,9,13-14H,3-5,8,18H2,1-2H3,(H,19,21)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 4 receptor in striatum membranes of guinea-pig brain was evaluated

Bioorg Med Chem Lett 12: 189-92 (2001)


BindingDB Entry DOI: 10.7270/Q20R9PX0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)		BDBM50108390
PNG
(4-Amino-5-chloro-2-methoxy-N-(2-methyl-2-aza-bicyc...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC1CN2C |TLB:12:13:20.19:17.16,21:20:13.14:17.16|
Show InChI InChI=1S/C16H22ClN3O2/c1-20-8-9-3-4-10(20)5-14(9)19-16(21)11-6-12(17)13(18)7-15(11)22-2/h6-7,9-10,14H,3-5,8,18H2,1-2H3,(H,19,21)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Binding affinity towards 5-HT3 receptor in rat was evaluated

Bioorg Med Chem Lett 12: 189-92 (2001)


BindingDB Entry DOI: 10.7270/Q20R9PX0
More data for this
Ligand-Target Pair
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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n/an/a 1.76E+3n/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Binding affinity towards 5-HT3 receptor in rat was evaluated

Bioorg Med Chem Lett 12: 189-92 (2001)


BindingDB Entry DOI: 10.7270/Q20R9PX0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
* indicates data uncertainty>20%