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Compile Data Set for Download or QSAR

Found 86 hits with Last Name = 'blench' and Initial = 'tj'   
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
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM120132
PNG
(US8697708, 18)
Show SMILES OCc1ccnc(Nc2nccc3nc(sc23)-c2c(Cl)cccc2Cl)c1
Show InChI InChI=1S/C18H12Cl2N4OS/c19-11-2-1-3-12(20)15(11)18-23-13-5-7-22-17(16(13)26-18)24-14-8-10(9-25)4-6-21-14/h1-8,25H,9H2,(H,21,22,24)
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0.300 -53.8n/an/an/an/an/a7.222



F. Hoffmann-La Roche AG

US Patent


Assay Description
To determine the inhibition constants (Ki) of Examples 1-240, compounds were diluted serially in DMSO and added to 50 μL kinase reactions contai...


US Patent US8697708 (2014)


BindingDB Entry DOI: 10.7270/Q2J38R6F
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM120141
PNG
(US8697708, 224)
Show SMILES Nc1cc(Nc2ncc(C#N)c3nc(sc23)-c2c(F)cccc2[N+]#[C-])ncn1
Show InChI InChI=1S/C18H9FN8S/c1-22-11-4-2-3-10(19)14(11)18-27-15-9(6-20)7-23-17(16(15)28-18)26-13-5-12(21)24-8-25-13/h2-5,7-8H,(H3,21,23,24,25,26)
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0.300 -53.8n/an/an/an/an/a7.222



F. Hoffmann-La Roche AG

US Patent


Assay Description
To determine the inhibition constants (Ki) of Examples 1-240, compounds were diluted serially in DMSO and added to 50 μL kinase reactions contai...


US Patent US8697708 (2014)


BindingDB Entry DOI: 10.7270/Q2J38R6F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50169264
PNG
((4R,10aR)-7-Chloro-4,6-dimethyl-1,2,3,4,10,10a-hex...)
Show SMILES C[C@@H]1CNC[C@H]2Cc3ccc(Cl)c(C)c3N12
Show InChI InChI=1S/C13H17ClN2/c1-8-6-15-7-11-5-10-3-4-12(14)9(2)13(10)16(8)11/h3-4,8,11,15H,5-7H2,1-2H3/t8-,11-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-5HT from human recombinant 5HT2C receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1207-11 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.083
BindingDB Entry DOI: 10.7270/Q21R6Q3T
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM120140
PNG
(US8697708, 223)
Show SMILES Nc1cc(Nc2ncc(C#N)c3nc(sc23)-c2c(F)cccc2Cl)ncn1
Show InChI InChI=1S/C17H9ClFN7S/c18-9-2-1-3-10(19)13(9)17-26-14-8(5-20)6-22-16(15(14)27-17)25-12-4-11(21)23-7-24-12/h1-4,6-7H,(H3,21,22,23,24,25)
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0.400 -53.1n/an/an/an/an/a7.222



F. Hoffmann-La Roche AG

US Patent


Assay Description
To determine the inhibition constants (Ki) of Examples 1-240, compounds were diluted serially in DMSO and added to 50 μL kinase reactions contai...


US Patent US8697708 (2014)


BindingDB Entry DOI: 10.7270/Q2J38R6F
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM120128
PNG
(US8697708, 2)
Show SMILES Clc1cccc(Cl)c1-c1nc2ccnc(NC(=O)C3CC3)c2s1
Show InChI InChI=1S/C16H11Cl2N3OS/c17-9-2-1-3-10(18)12(9)16-20-11-6-7-19-14(13(11)23-16)21-15(22)8-4-5-8/h1-3,6-8H,4-5H2,(H,19,21,22)
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0.5 -52.6n/an/an/an/an/a7.222



F. Hoffmann-La Roche AG

US Patent


Assay Description
To determine the inhibition constants (Ki) of Examples 1-240, compounds were diluted serially in DMSO and added to 50 μL kinase reactions contai...


US Patent US8697708 (2014)


BindingDB Entry DOI: 10.7270/Q2J38R6F
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM120143
PNG
(US8697708, 236)
Show SMILES Cc1nc(CO)cc(Nc2nccc3nc(sc23)-c2c(Cl)cccc2[N+]#[C-])n1
Show InChI InChI=1S/C19H13ClN6OS/c1-10-23-11(9-27)8-15(24-10)26-18-17-14(6-7-22-18)25-19(28-17)16-12(20)4-3-5-13(16)21-2/h3-8,27H,9H2,1H3,(H,22,23,24,26)
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0.5 -52.6n/an/an/an/an/a7.222



F. Hoffmann-La Roche AG

US Patent


Assay Description
To determine the inhibition constants (Ki) of Examples 1-240, compounds were diluted serially in DMSO and added to 50 μL kinase reactions contai...


US Patent US8697708 (2014)


BindingDB Entry DOI: 10.7270/Q2J38R6F
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM120142
PNG
(US8697708, 227)
Show SMILES Cc1cc(Nc2nccc3nc(sc23)-c2c(cc(cc2[N+]#[C-])C#N)[N+]#[C-])nc(C)n1
Show InChI InChI=1S/C21H12N8S/c1-11-7-17(27-12(2)26-11)29-20-19-14(5-6-25-20)28-21(30-19)18-15(23-3)8-13(10-22)9-16(18)24-4/h5-9H,1-2H3,(H,25,26,27,29)
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0.800 -51.4n/an/an/an/an/a7.222



F. Hoffmann-La Roche AG

US Patent


Assay Description
To determine the inhibition constants (Ki) of Examples 1-240, compounds were diluted serially in DMSO and added to 50 μL kinase reactions contai...


US Patent US8697708 (2014)


BindingDB Entry DOI: 10.7270/Q2J38R6F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50179077
PNG
((4R,9aR)-6-bromo-4-methyl-1,2,3,4,9,9a-hexahydro-2...)
Show SMILES C[C@@H]1CNC[C@H]2Cc3ccc(Br)nc3N12
Show InChI InChI=1S/C11H14BrN3/c1-7-5-13-6-9-4-8-2-3-10(12)14-11(8)15(7)9/h2-3,7,9,13H,4-6H2,1H3/t7-,9-/m1/s1
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0.800n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-5HT from human recombinant 5HT2C receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1207-11 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.083
BindingDB Entry DOI: 10.7270/Q21R6Q3T
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM120133
PNG
(US8697708, 22)
Show SMILES Cc1cc(Nc2nccc3nc(sc23)-c2c(Cl)cc(CO)cc2Cl)ncn1
Show InChI InChI=1S/C18H13Cl2N5OS/c1-9-4-14(23-8-22-9)25-17-16-13(2-3-21-17)24-18(27-16)15-11(19)5-10(7-26)6-12(15)20/h2-6,8,26H,7H2,1H3,(H,21,22,23,25)
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1 -50.9n/an/an/an/an/a7.222



F. Hoffmann-La Roche AG

US Patent


Assay Description
To determine the inhibition constants (Ki) of Examples 1-240, compounds were diluted serially in DMSO and added to 50 μL kinase reactions contai...


US Patent US8697708 (2014)


BindingDB Entry DOI: 10.7270/Q2J38R6F
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM120131
PNG
(US8697708, 16)
Show SMILES Fc1cccc(Cl)c1-c1nc2ccnc(NC(=O)NC3CC3)c2s1
Show InChI InChI=1S/C16H12ClFN4OS/c17-9-2-1-3-10(18)12(9)15-21-11-6-7-19-14(13(11)24-15)22-16(23)20-8-4-5-8/h1-3,6-8H,4-5H2,(H2,19,20,22,23)
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1.40 -50.0n/an/an/an/an/a7.222



F. Hoffmann-La Roche AG

US Patent


Assay Description
To determine the inhibition constants (Ki) of Examples 1-240, compounds were diluted serially in DMSO and added to 50 μL kinase reactions contai...


US Patent US8697708 (2014)


BindingDB Entry DOI: 10.7270/Q2J38R6F
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM120129
PNG
(US8697708, 9)
Show SMILES COC(=O)Nc1nccc2nc(sc12)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C14H9Cl2N3O2S/c1-21-14(20)19-12-11-9(5-6-17-12)18-13(22-11)10-7(15)3-2-4-8(10)16/h2-6H,1H3,(H,17,19,20)
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1.40 -50.0n/an/an/an/an/a7.222



F. Hoffmann-La Roche AG

US Patent


Assay Description
To determine the inhibition constants (Ki) of Examples 1-240, compounds were diluted serially in DMSO and added to 50 μL kinase reactions contai...


US Patent US8697708 (2014)


BindingDB Entry DOI: 10.7270/Q2J38R6F
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM120139
PNG
(US8697708, 213)
Show SMILES Fc1cnc(NC(=O)C2CC2)c2sc(nc12)-c1c(Cl)cc(cc1Cl)C#N
Show InChI InChI=1S/C17H9Cl2FN4OS/c18-9-3-7(5-21)4-10(19)12(9)17-23-13-11(20)6-22-15(14(13)26-17)24-16(25)8-1-2-8/h3-4,6,8H,1-2H2,(H,22,24,25)
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1.5 -49.9n/an/an/an/an/a7.222



F. Hoffmann-La Roche AG

US Patent


Assay Description
To determine the inhibition constants (Ki) of Examples 1-240, compounds were diluted serially in DMSO and added to 50 μL kinase reactions contai...


US Patent US8697708 (2014)


BindingDB Entry DOI: 10.7270/Q2J38R6F
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM120137
PNG
(US8697708, 129)
Show SMILES CCc1cc(Nc2nccc3nc(sc23)-c2c(Cl)cc(cc2Cl)C(N)=O)ncn1
Show InChI InChI=1S/C19H14Cl2N6OS/c1-2-10-7-14(25-8-24-10)27-18-16-13(3-4-23-18)26-19(29-16)15-11(20)5-9(17(22)28)6-12(15)21/h3-8H,2H2,1H3,(H2,22,28)(H,23,24,25,27)
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1.60 -49.7n/an/an/an/an/a7.222



F. Hoffmann-La Roche AG

US Patent


Assay Description
To determine the inhibition constants (Ki) of Examples 1-240, compounds were diluted serially in DMSO and added to 50 μL kinase reactions contai...


US Patent US8697708 (2014)


BindingDB Entry DOI: 10.7270/Q2J38R6F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50179080
PNG
((4R,9aR)-6-chloro-4-methyl-1,2,3,4,9,9a-hexahydro-...)
Show SMILES C[C@@H]1CNC[C@H]2Cc3ccc(Cl)nc3N12
Show InChI InChI=1S/C11H14ClN3/c1-7-5-13-6-9-4-8-2-3-10(12)14-11(8)15(7)9/h2-3,7,9,13H,4-6H2,1H3/t7-,9-/m1/s1
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1.60n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-5HT from human recombinant 5HT2C receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1207-11 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.083
BindingDB Entry DOI: 10.7270/Q21R6Q3T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50169261
PNG
((4R,10aS)-7-Chloro-4,6-dimethyl-1,2,3,4,10,10a-hex...)
Show SMILES C[C@@H]1CNC[C@@H]2Cc3ccc(Cl)c(C)c3N12
Show InChI InChI=1S/C13H17ClN2/c1-8-6-15-7-11-5-10-3-4-12(14)9(2)13(10)16(8)11/h3-4,8,11,15H,5-7H2,1-2H3/t8-,11+/m1/s1
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1.90n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-5HT from human recombinant 5HT2C receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1207-11 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.083
BindingDB Entry DOI: 10.7270/Q21R6Q3T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50179087
PNG
((4R,9aR)-6-[1-((S)-ethoxy)-ethyl]-4-methyl-1,2,3,4...)
Show SMILES CCO[C@@H](C)c1ccc2C[C@@H]3CNC[C@@H](C)N3c2n1
Show InChI InChI=1S/C15H23N3O/c1-4-19-11(3)14-6-5-12-7-13-9-16-8-10(2)18(13)15(12)17-14/h5-6,10-11,13,16H,4,7-9H2,1-3H3/t10-,11+,13-/m1/s1
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2.30n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-5HT from human recombinant 5HT2C receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1207-11 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.083
BindingDB Entry DOI: 10.7270/Q21R6Q3T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50169264
PNG
((4R,10aR)-7-Chloro-4,6-dimethyl-1,2,3,4,10,10a-hex...)
Show SMILES C[C@@H]1CNC[C@H]2Cc3ccc(Cl)c(C)c3N12
Show InChI InChI=1S/C13H17ClN2/c1-8-6-15-7-11-5-10-3-4-12(14)9(2)13(10)16(8)11/h3-4,8,11,15H,5-7H2,1-2H3/t8-,11-/m1/s1
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2.60n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1207-11 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.083
BindingDB Entry DOI: 10.7270/Q21R6Q3T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50179086
PNG
((4R,9aR)-4,6-dimethyl-1,2,3,4,9,9a-hexahydro-2,4a,...)
Show SMILES C[C@@H]1CNC[C@H]2Cc3ccc(C)nc3N12
Show InChI InChI=1S/C12H17N3/c1-8-3-4-10-5-11-7-13-6-9(2)15(11)12(10)14-8/h3-4,9,11,13H,5-7H2,1-2H3/t9-,11-/m1/s1
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2.70n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-5HT from human recombinant 5HT2C receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1207-11 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.083
BindingDB Entry DOI: 10.7270/Q21R6Q3T
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50169264
PNG
((4R,10aR)-7-Chloro-4,6-dimethyl-1,2,3,4,10,10a-hex...)
Show SMILES C[C@@H]1CNC[C@H]2Cc3ccc(Cl)c(C)c3N12
Show InChI InChI=1S/C13H17ClN2/c1-8-6-15-7-11-5-10-3-4-12(14)9(2)13(10)16(8)11/h3-4,8,11,15H,5-7H2,1-2H3/t8-,11-/m1/s1
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3.20n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-5HT from human recombinant 5HT2B receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1207-11 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.083
BindingDB Entry DOI: 10.7270/Q21R6Q3T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50179073
PNG
((4R,9aR)-6-Cyclopropylmethoxymethyl-4-methyl-1,2,3...)
Show SMILES C[C@@H]1CNC[C@H]2Cc3ccc(COCC4CC4)nc3N12
Show InChI InChI=1S/C16H23N3O/c1-11-7-17-8-15-6-13-4-5-14(18-16(13)19(11)15)10-20-9-12-2-3-12/h4-5,11-12,15,17H,2-3,6-10H2,1H3/t11-,15-/m1/s1
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3.60n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-5HT from human recombinant 5HT2C receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1207-11 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.083
BindingDB Entry DOI: 10.7270/Q21R6Q3T
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM120138
PNG
(US8697708, 138)
Show SMILES Cc1cc(Nc2nccc3nc(sc23)-c2c(Cl)cc(cc2Cl)C2CC2)ncn1
Show InChI InChI=1S/C20H15Cl2N5S/c1-10-6-16(25-9-24-10)27-19-18-15(4-5-23-19)26-20(28-18)17-13(21)7-12(8-14(17)22)11-2-3-11/h4-9,11H,2-3H2,1H3,(H,23,24,25,27)
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4.10 -47.4n/an/an/an/an/a7.222



F. Hoffmann-La Roche AG

US Patent


Assay Description
To determine the inhibition constants (Ki) of Examples 1-240, compounds were diluted serially in DMSO and added to 50 μL kinase reactions contai...


US Patent US8697708 (2014)


BindingDB Entry DOI: 10.7270/Q2J38R6F
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM120134
PNG
(US8697708, 24)
Show SMILES Clc1cccc(Cl)c1-c1nc2ncnc(NC(=O)C3CC3)c2s1
Show InChI InChI=1S/C15H10Cl2N4OS/c16-8-2-1-3-9(17)10(8)15-21-13-11(23-15)12(18-6-19-13)20-14(22)7-4-5-7/h1-3,6-7H,4-5H2,(H,18,19,20,22)
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6.20 -46.4n/an/an/an/an/a7.222



F. Hoffmann-La Roche AG

US Patent


Assay Description
To determine the inhibition constants (Ki) of Examples 1-240, compounds were diluted serially in DMSO and added to 50 μL kinase reactions contai...


US Patent US8697708 (2014)


BindingDB Entry DOI: 10.7270/Q2J38R6F
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM120136
PNG
(US8697708, 56)
Show SMILES Cc1cc(Nc2nccc3nc(sc23)-c2ccccc2Cl)nc(C)n1
Show InChI InChI=1S/C18H14ClN5S/c1-10-9-15(22-11(2)21-10)24-17-16-14(7-8-20-17)23-18(25-16)12-5-3-4-6-13(12)19/h3-9H,1-2H3,(H,20,21,22,24)
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8.60 -45.6n/an/an/an/an/a7.222



F. Hoffmann-La Roche AG

US Patent


Assay Description
To determine the inhibition constants (Ki) of Examples 1-240, compounds were diluted serially in DMSO and added to 50 μL kinase reactions contai...


US Patent US8697708 (2014)


BindingDB Entry DOI: 10.7270/Q2J38R6F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50179079
PNG
((4R,9aR)-4-methyl-6-trifluoromethyl-1,2,3,4,9,9a-h...)
Show SMILES C[C@@H]1CNC[C@H]2Cc3ccc(nc3N12)C(F)(F)F
Show InChI InChI=1S/C12H14F3N3/c1-7-5-16-6-9-4-8-2-3-10(12(13,14)15)17-11(8)18(7)9/h2-3,7,9,16H,4-6H2,1H3/t7-,9-/m1/s1
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14n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-5HT from human recombinant 5HT2C receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1207-11 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.083
BindingDB Entry DOI: 10.7270/Q21R6Q3T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50179078
PNG
((4R,9aR)-6-methoxymethyl-4-methyl-1,2,3,4,9,9a-hex...)
Show SMILES COCc1ccc2C[C@@H]3CNC[C@@H](C)N3c2n1
Show InChI InChI=1S/C13H19N3O/c1-9-6-14-7-12-5-10-3-4-11(8-17-2)15-13(10)16(9)12/h3-4,9,12,14H,5-8H2,1-2H3/t9-,12-/m1/s1
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16n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-5HT from human recombinant 5HT2C receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1207-11 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.083
BindingDB Entry DOI: 10.7270/Q21R6Q3T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50169261
PNG
((4R,10aS)-7-Chloro-4,6-dimethyl-1,2,3,4,10,10a-hex...)
Show SMILES C[C@@H]1CNC[C@@H]2Cc3ccc(Cl)c(C)c3N12
Show InChI InChI=1S/C13H17ClN2/c1-8-6-15-7-11-5-10-3-4-12(14)9(2)13(10)16(8)11/h3-4,8,11,15H,5-7H2,1-2H3/t8-,11+/m1/s1
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19n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1207-11 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.083
BindingDB Entry DOI: 10.7270/Q21R6Q3T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50179076
PNG
((4R,9aS)-6-bromo-4-methyl-1,2,3,4,9,9a-hexahydro-2...)
Show SMILES C[C@@H]1CNC[C@@H]2Cc3ccc(Br)nc3N12
Show InChI InChI=1S/C11H14BrN3/c1-7-5-13-6-9-4-8-2-3-10(12)14-11(8)15(7)9/h2-3,7,9,13H,4-6H2,1H3/t7-,9+/m1/s1
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21n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-5HT from human recombinant 5HT2C receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1207-11 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.083
BindingDB Entry DOI: 10.7270/Q21R6Q3T
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM120130
PNG
(US8697708, 10)
Show SMILES OCC(=O)Nc1nccc2nc(sc12)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C14H9Cl2N3O2S/c15-7-2-1-3-8(16)11(7)14-18-9-4-5-17-13(12(9)22-14)19-10(21)6-20/h1-5,20H,6H2,(H,17,19,21)
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23 -43.2n/an/an/an/an/a7.222



F. Hoffmann-La Roche AG

US Patent


Assay Description
To determine the inhibition constants (Ki) of Examples 1-240, compounds were diluted serially in DMSO and added to 50 μL kinase reactions contai...


US Patent US8697708 (2014)


BindingDB Entry DOI: 10.7270/Q2J38R6F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50179083
PNG
(1-((4R,9aR)-4-methyl-1,2,3,4,9,9a-hexahydro-2,4a,5...)
Show SMILES C[C@H](O)c1ccc2C[C@@H]3CNC[C@@H](C)N3c2n1
Show InChI InChI=1S/C13H19N3O/c1-8-6-14-7-11-5-10-3-4-12(9(2)17)15-13(10)16(8)11/h3-4,8-9,11,14,17H,5-7H2,1-2H3/t8-,9+,11-/m1/s1
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39n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-5HT from human recombinant 5HT2C receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1207-11 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.083
BindingDB Entry DOI: 10.7270/Q21R6Q3T
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50169261
PNG
((4R,10aS)-7-Chloro-4,6-dimethyl-1,2,3,4,10,10a-hex...)
Show SMILES C[C@@H]1CNC[C@@H]2Cc3ccc(Cl)c(C)c3N12
Show InChI InChI=1S/C13H17ClN2/c1-8-6-15-7-11-5-10-3-4-12(14)9(2)13(10)16(8)11/h3-4,8,11,15H,5-7H2,1-2H3/t8-,11+/m1/s1
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40n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-5HT from human recombinant 5HT2B receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1207-11 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.083
BindingDB Entry DOI: 10.7270/Q21R6Q3T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50179080
PNG
((4R,9aR)-6-chloro-4-methyl-1,2,3,4,9,9a-hexahydro-...)
Show SMILES C[C@@H]1CNC[C@H]2Cc3ccc(Cl)nc3N12
Show InChI InChI=1S/C11H14ClN3/c1-7-5-13-6-9-4-8-2-3-10(12)14-11(8)15(7)9/h2-3,7,9,13H,4-6H2,1H3/t7-,9-/m1/s1
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42n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1207-11 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.083
BindingDB Entry DOI: 10.7270/Q21R6Q3T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50179079
PNG
((4R,9aR)-4-methyl-6-trifluoromethyl-1,2,3,4,9,9a-h...)
Show SMILES C[C@@H]1CNC[C@H]2Cc3ccc(nc3N12)C(F)(F)F
Show InChI InChI=1S/C12H14F3N3/c1-7-5-16-6-9-4-8-2-3-10(12(13,14)15)17-11(8)18(7)9/h2-3,7,9,16H,4-6H2,1H3/t7-,9-/m1/s1
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43n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1207-11 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.083
BindingDB Entry DOI: 10.7270/Q21R6Q3T
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50179080
PNG
((4R,9aR)-6-chloro-4-methyl-1,2,3,4,9,9a-hexahydro-...)
Show SMILES C[C@@H]1CNC[C@H]2Cc3ccc(Cl)nc3N12
Show InChI InChI=1S/C11H14ClN3/c1-7-5-13-6-9-4-8-2-3-10(12)14-11(8)15(7)9/h2-3,7,9,13H,4-6H2,1H3/t7-,9-/m1/s1
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48n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-5HT from human recombinant 5HT2B receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1207-11 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.083
BindingDB Entry DOI: 10.7270/Q21R6Q3T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50179081
PNG
((4R,9aS)-6-chloro-4-methyl-1,2,3,4,9,9a-hexahydro-...)
Show SMILES C[C@@H]1CNC[C@@H]2Cc3ccc(Cl)nc3N12
Show InChI InChI=1S/C11H14ClN3/c1-7-5-13-6-9-4-8-2-3-10(12)14-11(8)15(7)9/h2-3,7,9,13H,4-6H2,1H3/t7-,9+/m1/s1
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52n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-5HT from human recombinant 5HT2C receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1207-11 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.083
BindingDB Entry DOI: 10.7270/Q21R6Q3T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50179077
PNG
((4R,9aR)-6-bromo-4-methyl-1,2,3,4,9,9a-hexahydro-2...)
Show SMILES C[C@@H]1CNC[C@H]2Cc3ccc(Br)nc3N12
Show InChI InChI=1S/C11H14BrN3/c1-7-5-13-6-9-4-8-2-3-10(12)14-11(8)15(7)9/h2-3,7,9,13H,4-6H2,1H3/t7-,9-/m1/s1
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53n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1207-11 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.083
BindingDB Entry DOI: 10.7270/Q21R6Q3T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50179082
PNG
(((4R,9aR)-4-methyl-1,2,3,4,9,9a-hexahydro-2,4a,5-t...)
Show SMILES C[C@@H]1CNC[C@H]2Cc3ccc(CO)nc3N12
Show InChI InChI=1S/C12H17N3O/c1-8-5-13-6-11-4-9-2-3-10(7-16)14-12(9)15(8)11/h2-3,8,11,13,16H,4-7H2,1H3/t8-,11-/m1/s1
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54n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-5HT from human recombinant 5HT2C receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1207-11 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.083
BindingDB Entry DOI: 10.7270/Q21R6Q3T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50179081
PNG
((4R,9aS)-6-chloro-4-methyl-1,2,3,4,9,9a-hexahydro-...)
Show SMILES C[C@@H]1CNC[C@@H]2Cc3ccc(Cl)nc3N12
Show InChI InChI=1S/C11H14ClN3/c1-7-5-13-6-9-4-8-2-3-10(12)14-11(8)15(7)9/h2-3,7,9,13H,4-6H2,1H3/t7-,9+/m1/s1
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54n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1207-11 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.083
BindingDB Entry DOI: 10.7270/Q21R6Q3T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50179076
PNG
((4R,9aS)-6-bromo-4-methyl-1,2,3,4,9,9a-hexahydro-2...)
Show SMILES C[C@@H]1CNC[C@@H]2Cc3ccc(Br)nc3N12
Show InChI InChI=1S/C11H14BrN3/c1-7-5-13-6-9-4-8-2-3-10(12)14-11(8)15(7)9/h2-3,7,9,13H,4-6H2,1H3/t7-,9+/m1/s1
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58n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1207-11 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.083
BindingDB Entry DOI: 10.7270/Q21R6Q3T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50179085
PNG
((4R,9aR)-4-methyl-1,2,3,4,9,9a-hexahydro-2,4a,5-tr...)
Show SMILES C[C@@H]1CNC[C@H]2Cc3ccc(nc3N12)C#N
Show InChI InChI=1S/C12H14N4/c1-8-6-14-7-11-4-9-2-3-10(5-13)15-12(9)16(8)11/h2-3,8,11,14H,4,6-7H2,1H3/t8-,11-/m1/s1
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60n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-5HT from human recombinant 5HT2C receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1207-11 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.083
BindingDB Entry DOI: 10.7270/Q21R6Q3T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50179087
PNG
((4R,9aR)-6-[1-((S)-ethoxy)-ethyl]-4-methyl-1,2,3,4...)
Show SMILES CCO[C@@H](C)c1ccc2C[C@@H]3CNC[C@@H](C)N3c2n1
Show InChI InChI=1S/C15H23N3O/c1-4-19-11(3)14-6-5-12-7-13-9-16-8-10(2)18(13)15(12)17-14/h5-6,10-11,13,16H,4,7-9H2,1-3H3/t10-,11+,13-/m1/s1
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65n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1207-11 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.083
BindingDB Entry DOI: 10.7270/Q21R6Q3T
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50179079
PNG
((4R,9aR)-4-methyl-6-trifluoromethyl-1,2,3,4,9,9a-h...)
Show SMILES C[C@@H]1CNC[C@H]2Cc3ccc(nc3N12)C(F)(F)F
Show InChI InChI=1S/C12H14F3N3/c1-7-5-16-6-9-4-8-2-3-10(12(13,14)15)17-11(8)18(7)9/h2-3,7,9,16H,4-6H2,1H3/t7-,9-/m1/s1
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68n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-5HT from human recombinant 5HT2B receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1207-11 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.083
BindingDB Entry DOI: 10.7270/Q21R6Q3T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50179073
PNG
((4R,9aR)-6-Cyclopropylmethoxymethyl-4-methyl-1,2,3...)
Show SMILES C[C@@H]1CNC[C@H]2Cc3ccc(COCC4CC4)nc3N12
Show InChI InChI=1S/C16H23N3O/c1-11-7-17-8-15-6-13-4-5-14(18-16(13)19(11)15)10-20-9-12-2-3-12/h4-5,11-12,15,17H,2-3,6-10H2,1H3/t11-,15-/m1/s1
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74n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1207-11 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.083
BindingDB Entry DOI: 10.7270/Q21R6Q3T
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50179086
PNG
((4R,9aR)-4,6-dimethyl-1,2,3,4,9,9a-hexahydro-2,4a,...)
Show SMILES C[C@@H]1CNC[C@H]2Cc3ccc(C)nc3N12
Show InChI InChI=1S/C12H17N3/c1-8-3-4-10-5-11-7-13-6-9(2)15(11)12(10)14-8/h3-4,9,11,13H,5-7H2,1-2H3/t9-,11-/m1/s1
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77n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-5HT from human recombinant 5HT2B receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1207-11 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.083
BindingDB Entry DOI: 10.7270/Q21R6Q3T
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50179077
PNG
((4R,9aR)-6-bromo-4-methyl-1,2,3,4,9,9a-hexahydro-2...)
Show SMILES C[C@@H]1CNC[C@H]2Cc3ccc(Br)nc3N12
Show InChI InChI=1S/C11H14BrN3/c1-7-5-13-6-9-4-8-2-3-10(12)14-11(8)15(7)9/h2-3,7,9,13H,4-6H2,1H3/t7-,9-/m1/s1
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81n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-5HT from human recombinant 5HT2B receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1207-11 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.083
BindingDB Entry DOI: 10.7270/Q21R6Q3T
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM120135
PNG
(US8697708, 25)
Show SMILES OC1CN(C1)c1cc(Nc2ncnc3nc(sc23)-c2c(Cl)cccc2Cl)ncn1
Show InChI InChI=1S/C18H13Cl2N7OS/c19-10-2-1-3-11(20)14(10)18-26-17-15(29-18)16(23-8-24-17)25-12-4-13(22-7-21-12)27-5-9(28)6-27/h1-4,7-9,28H,5-6H2,(H,21,22,23,24,25)
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US Patent
87 -39.9n/an/an/an/an/a7.222



F. Hoffmann-La Roche AG

US Patent


Assay Description
To determine the inhibition constants (Ki) of Examples 1-240, compounds were diluted serially in DMSO and added to 50 μL kinase reactions contai...


US Patent US8697708 (2014)


BindingDB Entry DOI: 10.7270/Q2J38R6F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50179084
PNG
((4R,9aR)-6-[1-((R)-ethoxy)-ethyl]-4-methyl-1,2,3,4...)
Show SMILES CCO[C@H](C)c1ccc2C[C@@H]3CNC[C@@H](C)N3c2n1
Show InChI InChI=1S/C15H23N3O/c1-4-19-11(3)14-6-5-12-7-13-9-16-8-10(2)18(13)15(12)17-14/h5-6,10-11,13,16H,4,7-9H2,1-3H3/t10-,11-,13-/m1/s1
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93n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-5HT from human recombinant 5HT2C receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1207-11 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.083
BindingDB Entry DOI: 10.7270/Q21R6Q3T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50179074
PNG
((4R,9aR)-6-methoxy-4-methyl-1,2,3,4,9,9a-hexahydro...)
Show SMILES COc1ccc2C[C@@H]3CNC[C@@H](C)N3c2n1
Show InChI InChI=1S/C12H17N3O/c1-8-6-13-7-10-5-9-3-4-11(16-2)14-12(9)15(8)10/h3-4,8,10,13H,5-7H2,1-2H3/t8-,10-/m1/s1
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104n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-5HT from human recombinant 5HT2C receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1207-11 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.083
BindingDB Entry DOI: 10.7270/Q21R6Q3T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50179075
PNG
(6-chloro-1,2,3,4,9,9a-hexahydro-2,4a,5-triaza-fluo...)
Show SMILES Clc1ccc2CC3CNCCN3c2n1
Show InChI InChI=1S/C10H12ClN3/c11-9-2-1-7-5-8-6-12-3-4-14(8)10(7)13-9/h1-2,8,12H,3-6H2
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131n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-5HT from human recombinant 5HT2C receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1207-11 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.083
BindingDB Entry DOI: 10.7270/Q21R6Q3T
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50179086
PNG
((4R,9aR)-4,6-dimethyl-1,2,3,4,9,9a-hexahydro-2,4a,...)
Show SMILES C[C@@H]1CNC[C@H]2Cc3ccc(C)nc3N12
Show InChI InChI=1S/C12H17N3/c1-8-3-4-10-5-11-7-13-6-9(2)15(11)12(10)14-8/h3-4,9,11,13H,5-7H2,1-2H3/t9-,11-/m1/s1
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136n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1207-11 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.083
BindingDB Entry DOI: 10.7270/Q21R6Q3T
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50179076
PNG
((4R,9aS)-6-bromo-4-methyl-1,2,3,4,9,9a-hexahydro-2...)
Show SMILES C[C@@H]1CNC[C@@H]2Cc3ccc(Br)nc3N12
Show InChI InChI=1S/C11H14BrN3/c1-7-5-13-6-9-4-8-2-3-10(12)14-11(8)15(7)9/h2-3,7,9,13H,4-6H2,1H3/t7-,9+/m1/s1
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166n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-5HT from human recombinant 5HT2B receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 1207-11 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.083
BindingDB Entry DOI: 10.7270/Q21R6Q3T
More data for this
Ligand-Target Pair
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