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PubMed code 31112891

Compile data set for download or QSAR
Found 30 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 1A


(Homo sapiens (Human))		BDBM21393
PNG
(7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-o...)
Show SMILES CCCN(CCC)C1CCc2cccc(O)c2C1
Show InChI InChI=1S/C16H25NO/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14/h5-7,14,18H,3-4,8-12H2,1-2H3
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 0.180n/an/an/an/an/an/an/an/a



National University of Ireland Galway

Curated by ChEMBL


Assay Description
Displacement of [3H]OH-DPAT from human recombinant 5-HT1A receptor measured after 60 mins by scintillation counter method

Eur J Med Chem 176: 292-309 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.064
BindingDB Entry DOI: 10.7270/Q2NP27V8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM21395
PNG
(3-(2-(4-(4-Fluorobenzoyl)piperidinol)ethyl)-2,4(1H...)
Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
Show InChI InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
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 0.450n/an/an/an/an/an/an/an/a



National University of Ireland Galway

Curated by ChEMBL


Assay Description
Displacement of [3H] ketanserin from human recombinant 5-HT2A receptor measured after 60 mins by scintillation counter method

Eur J Med Chem 176: 292-309 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.064
BindingDB Entry DOI: 10.7270/Q2NP27V8
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50010859
PNG
(CHEMBL11 | IMIPRAMINE HYDROCHLORIDE | IMIPRAMINE P...)
Show SMILES CN(C)CCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
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 1.90n/an/an/an/an/an/an/an/a



National University of Ireland Galway

Curated by ChEMBL


Assay Description
Displacement of [3H] imipramine from human recombinant 5-HT transporter measured after 60 mins by scintillation counter method

Eur J Med Chem 176: 292-309 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.064
BindingDB Entry DOI: 10.7270/Q2NP27V8
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))		BDBM50024204
PNG
(1H-imidazo[4,5-c]pyridine derivative | 2N-[4,7-dim...)
Show SMILES CN(C)S(=O)(=O)N[C@H]1C[C@H]2[C@@H](Cc3cn(C)c4cccc2c34)N(C)C1
Show InChI InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3/t13-,15+,17+/m0/s1
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 2.80n/an/an/an/an/an/an/an/a



National University of Ireland Galway

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant 5-HT2B receptor in CHOK1 cells measured after 30 mins by HTRF assay

Eur J Med Chem 176: 292-309 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.064
BindingDB Entry DOI: 10.7270/Q2NP27V8
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))		BDBM50524648
PNG
(CHEMBL4579120)
Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])Cn3cc(COCCCCCCN(CCc4ccc5ccccc5c4)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)nn3 |r|
Show InChI InChI=1S/C37H54N4O5/c1-27(2)17-22-43-34-32-16-20-40(19-15-28-13-14-29-11-7-8-12-30(29)23-28)18-9-5-6-10-21-42-26-31-24-41(39-38-31)25-33(44-32)35-36(34)46-37(3,4)45-35/h7-8,11-14,23-24,27,32-36H,5-6,9-10,15-22,25-26H2,1-4H3/t32-,33-,34+,35+,36-/m1/s1
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 140n/an/an/an/an/an/an/an/a



National University of Ireland Galway

Curated by ChEMBL


Assay Description
Displacement of [125I]NKA from human recombinant NK2 receptor measured after 60 mins by scintillation counter method

Eur J Med Chem 176: 292-309 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.064
BindingDB Entry DOI: 10.7270/Q2NP27V8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50524648
PNG
(CHEMBL4579120)
Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])Cn3cc(COCCCCCCN(CCc4ccc5ccccc5c4)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)nn3 |r|
Show InChI InChI=1S/C37H54N4O5/c1-27(2)17-22-43-34-32-16-20-40(19-15-28-13-14-29-11-7-8-12-30(29)23-28)18-9-5-6-10-21-42-26-31-24-41(39-38-31)25-33(44-32)35-36(34)46-37(3,4)45-35/h7-8,11-14,23-24,27,32-36H,5-6,9-10,15-22,25-26H2,1-4H3/t32-,33-,34+,35+,36-/m1/s1
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 310n/an/an/an/an/an/an/an/a



National University of Ireland Galway

Curated by ChEMBL


Assay Description
Displacement of [3H]OH-DPAT from human recombinant 5-HT1A receptor measured after 60 mins by scintillation counter method

Eur J Med Chem 176: 292-309 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.064
BindingDB Entry DOI: 10.7270/Q2NP27V8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50524649
PNG
(CHEMBL4562303)
Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])COCc3cn(C[C@@]4([H])O[C@]([H])(CCN(CCc5ccc6ccccc6c5)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)[C@H](OCCC(C)C)[C@@]1([H])OC(C)(C)O[C@@]41[H])nn3 |r|
Show InChI InChI=1S/C47H70N4O9/c1-30(2)18-23-53-40-36-16-21-50(20-15-32-13-14-33-11-9-10-12-34(33)25-32)22-17-37-41(54-24-19-31(3)4)45-43(58-47(7,8)60-45)39(56-37)29-52-28-35-26-51(49-48-35)27-38(55-36)42-44(40)59-46(5,6)57-42/h9-14,25-26,30-31,36-45H,15-24,27-29H2,1-8H3/t36-,37-,38-,39-,40+,41+,42+,43+,44-,45-/m1/s1
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 420n/an/an/an/an/an/an/an/a



National University of Ireland Galway

Curated by ChEMBL


Assay Description
Displacement of [3H]OH-DPAT from human recombinant 5-HT1A receptor measured after 60 mins by scintillation counter method

Eur J Med Chem 176: 292-309 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.064
BindingDB Entry DOI: 10.7270/Q2NP27V8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))		BDBM50524648
PNG
(CHEMBL4579120)
Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])Cn3cc(COCCCCCCN(CCc4ccc5ccccc5c4)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)nn3 |r|
Show InChI InChI=1S/C37H54N4O5/c1-27(2)17-22-43-34-32-16-20-40(19-15-28-13-14-29-11-7-8-12-30(29)23-28)18-9-5-6-10-21-42-26-31-24-41(39-38-31)25-33(44-32)35-36(34)46-37(3,4)45-35/h7-8,11-14,23-24,27,32-36H,5-6,9-10,15-22,25-26H2,1-4H3/t32-,33-,34+,35+,36-/m1/s1
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 870n/an/an/an/an/an/an/an/a



National University of Ireland Galway

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant 5-HT2B receptor in CHOK1 cells measured after 30 mins by HTRF assay

Eur J Med Chem 176: 292-309 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.064
BindingDB Entry DOI: 10.7270/Q2NP27V8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50524648
PNG
(CHEMBL4579120)
Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])Cn3cc(COCCCCCCN(CCc4ccc5ccccc5c4)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)nn3 |r|
Show InChI InChI=1S/C37H54N4O5/c1-27(2)17-22-43-34-32-16-20-40(19-15-28-13-14-29-11-7-8-12-30(29)23-28)18-9-5-6-10-21-42-26-31-24-41(39-38-31)25-33(44-32)35-36(34)46-37(3,4)45-35/h7-8,11-14,23-24,27,32-36H,5-6,9-10,15-22,25-26H2,1-4H3/t32-,33-,34+,35+,36-/m1/s1
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 970n/an/an/an/an/an/an/an/a



National University of Ireland Galway

Curated by ChEMBL


Assay Description
Displacement of [3H] ketanserin from human recombinant 5-HT2A receptor measured after 60 mins by scintillation counter method

Eur J Med Chem 176: 292-309 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.064
BindingDB Entry DOI: 10.7270/Q2NP27V8
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))		BDBM50524649
PNG
(CHEMBL4562303)
Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])COCc3cn(C[C@@]4([H])O[C@]([H])(CCN(CCc5ccc6ccccc6c5)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)[C@H](OCCC(C)C)[C@@]1([H])OC(C)(C)O[C@@]41[H])nn3 |r|
Show InChI InChI=1S/C47H70N4O9/c1-30(2)18-23-53-40-36-16-21-50(20-15-32-13-14-33-11-9-10-12-34(33)25-32)22-17-37-41(54-24-19-31(3)4)45-43(58-47(7,8)60-45)39(56-37)29-52-28-35-26-51(49-48-35)27-38(55-36)42-44(40)59-46(5,6)57-42/h9-14,25-26,30-31,36-45H,15-24,27-29H2,1-8H3/t36-,37-,38-,39-,40+,41+,42+,43+,44-,45-/m1/s1
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 1.60E+3n/an/an/an/an/an/an/an/a



National University of Ireland Galway

Curated by ChEMBL


Assay Description
Displacement of [125I]NKA from human recombinant NK2 receptor measured after 60 mins by scintillation counter method

Eur J Med Chem 176: 292-309 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.064
BindingDB Entry DOI: 10.7270/Q2NP27V8
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50524648
PNG
(CHEMBL4579120)
Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])Cn3cc(COCCCCCCN(CCc4ccc5ccccc5c4)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)nn3 |r|
Show InChI InChI=1S/C37H54N4O5/c1-27(2)17-22-43-34-32-16-20-40(19-15-28-13-14-29-11-7-8-12-30(29)23-28)18-9-5-6-10-21-42-26-31-24-41(39-38-31)25-33(44-32)35-36(34)46-37(3,4)45-35/h7-8,11-14,23-24,27,32-36H,5-6,9-10,15-22,25-26H2,1-4H3/t32-,33-,34+,35+,36-/m1/s1
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 3.40E+3n/an/an/an/an/an/an/an/a



National University of Ireland Galway

Curated by ChEMBL


Assay Description
Displacement of [3H] imipramine from human recombinant 5-HT transporter measured after 60 mins by scintillation counter method

Eur J Med Chem 176: 292-309 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.064
BindingDB Entry DOI: 10.7270/Q2NP27V8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50524649
PNG
(CHEMBL4562303)
Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])COCc3cn(C[C@@]4([H])O[C@]([H])(CCN(CCc5ccc6ccccc6c5)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)[C@H](OCCC(C)C)[C@@]1([H])OC(C)(C)O[C@@]41[H])nn3 |r|
Show InChI InChI=1S/C47H70N4O9/c1-30(2)18-23-53-40-36-16-21-50(20-15-32-13-14-33-11-9-10-12-34(33)25-32)22-17-37-41(54-24-19-31(3)4)45-43(58-47(7,8)60-45)39(56-37)29-52-28-35-26-51(49-48-35)27-38(55-36)42-44(40)59-46(5,6)57-42/h9-14,25-26,30-31,36-45H,15-24,27-29H2,1-8H3/t36-,37-,38-,39-,40+,41+,42+,43+,44-,45-/m1/s1
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 4.70E+3n/an/an/an/an/an/an/an/a



National University of Ireland Galway

Curated by ChEMBL


Assay Description
Displacement of [3H] ketanserin from human recombinant 5-HT2A receptor measured after 60 mins by scintillation counter method

Eur J Med Chem 176: 292-309 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.064
BindingDB Entry DOI: 10.7270/Q2NP27V8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))		BDBM50524649
PNG
(CHEMBL4562303)
Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])COCc3cn(C[C@@]4([H])O[C@]([H])(CCN(CCc5ccc6ccccc6c5)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)[C@H](OCCC(C)C)[C@@]1([H])OC(C)(C)O[C@@]41[H])nn3 |r|
Show InChI InChI=1S/C47H70N4O9/c1-30(2)18-23-53-40-36-16-21-50(20-15-32-13-14-33-11-9-10-12-34(33)25-32)22-17-37-41(54-24-19-31(3)4)45-43(58-47(7,8)60-45)39(56-37)29-52-28-35-26-51(49-48-35)27-38(55-36)42-44(40)59-46(5,6)57-42/h9-14,25-26,30-31,36-45H,15-24,27-29H2,1-8H3/t36-,37-,38-,39-,40+,41+,42+,43+,44-,45-/m1/s1
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 8.20E+3n/an/an/an/an/an/an/an/a



National University of Ireland Galway

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant 5-HT2B receptor in CHOK1 cells measured after 30 mins by HTRF assay

Eur J Med Chem 176: 292-309 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.064
BindingDB Entry DOI: 10.7270/Q2NP27V8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50524648
PNG
(CHEMBL4579120)
Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])Cn3cc(COCCCCCCN(CCc4ccc5ccccc5c4)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)nn3 |r|
Show InChI InChI=1S/C37H54N4O5/c1-27(2)17-22-43-34-32-16-20-40(19-15-28-13-14-29-11-7-8-12-30(29)23-28)18-9-5-6-10-21-42-26-31-24-41(39-38-31)25-33(44-32)35-36(34)46-37(3,4)45-35/h7-8,11-14,23-24,27,32-36H,5-6,9-10,15-22,25-26H2,1-4H3/t32-,33-,34+,35+,36-/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



National University of Ireland Galway

Curated by ChEMBL


Assay Description
Displacement of [3H] mesulergine from human recombinant 5-HT2C receptor measured after 120 mins by scintillation counter method

Eur J Med Chem 176: 292-309 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.064
BindingDB Entry DOI: 10.7270/Q2NP27V8
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50524649
PNG
(CHEMBL4562303)
Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])COCc3cn(C[C@@]4([H])O[C@]([H])(CCN(CCc5ccc6ccccc6c5)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)[C@H](OCCC(C)C)[C@@]1([H])OC(C)(C)O[C@@]41[H])nn3 |r|
Show InChI InChI=1S/C47H70N4O9/c1-30(2)18-23-53-40-36-16-21-50(20-15-32-13-14-33-11-9-10-12-34(33)25-32)22-17-37-41(54-24-19-31(3)4)45-43(58-47(7,8)60-45)39(56-37)29-52-28-35-26-51(49-48-35)27-38(55-36)42-44(40)59-46(5,6)57-42/h9-14,25-26,30-31,36-45H,15-24,27-29H2,1-8H3/t36-,37-,38-,39-,40+,41+,42+,43+,44-,45-/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



National University of Ireland Galway

Curated by ChEMBL


Assay Description
Displacement of [3H] imipramine from human recombinant 5-HT transporter measured after 60 mins by scintillation counter method

Eur J Med Chem 176: 292-309 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.064
BindingDB Entry DOI: 10.7270/Q2NP27V8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM21393
PNG
(7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-o...)
Show SMILES CCCN(CCC)C1CCc2cccc(O)c2C1
Show InChI InChI=1S/C16H25NO/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14/h5-7,14,18H,3-4,8-12H2,1-2H3
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n/an/a 0.280n/an/an/an/an/an/a



National University of Ireland Galway

Curated by ChEMBL


Assay Description
Displacement of [3H]OH-DPAT from human recombinant 5-HT1A receptor measured after 60 mins by scintillation counter method

Eur J Med Chem 176: 292-309 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.064
BindingDB Entry DOI: 10.7270/Q2NP27V8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM21395
PNG
(3-(2-(4-(4-Fluorobenzoyl)piperidinol)ethyl)-2,4(1H...)
Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
Show InChI InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
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n/an/a 0.820n/an/an/an/an/an/a



National University of Ireland Galway

Curated by ChEMBL


Assay Description
Displacement of [3H] ketanserin from human recombinant 5-HT2A receptor measured after 60 mins by scintillation counter method

Eur J Med Chem 176: 292-309 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.064
BindingDB Entry DOI: 10.7270/Q2NP27V8
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50010859
PNG
(CHEMBL11 | IMIPRAMINE HYDROCHLORIDE | IMIPRAMINE P...)
Show SMILES CN(C)CCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
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n/an/a 4.10n/an/an/an/an/an/a



National University of Ireland Galway

Curated by ChEMBL


Assay Description
Displacement of [3H] imipramine from human recombinant 5-HT transporter measured after 60 mins by scintillation counter method

Eur J Med Chem 176: 292-309 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.064
BindingDB Entry DOI: 10.7270/Q2NP27V8
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))		BDBM50024204
PNG
(1H-imidazo[4,5-c]pyridine derivative | 2N-[4,7-dim...)
Show SMILES CN(C)S(=O)(=O)N[C@H]1C[C@H]2[C@@H](Cc3cn(C)c4cccc2c34)N(C)C1
Show InChI InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3/t13-,15+,17+/m0/s1
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n/an/a 5.20n/an/an/an/an/an/a



National University of Ireland Galway

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant 5-HT2B receptor in CHOK1 cells measured after 30 mins by HTRF assay

Eur J Med Chem 176: 292-309 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.064
BindingDB Entry DOI: 10.7270/Q2NP27V8
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))		BDBM50524648
PNG
(CHEMBL4579120)
Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])Cn3cc(COCCCCCCN(CCc4ccc5ccccc5c4)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)nn3 |r|
Show InChI InChI=1S/C37H54N4O5/c1-27(2)17-22-43-34-32-16-20-40(19-15-28-13-14-29-11-7-8-12-30(29)23-28)18-9-5-6-10-21-42-26-31-24-41(39-38-31)25-33(44-32)35-36(34)46-37(3,4)45-35/h7-8,11-14,23-24,27,32-36H,5-6,9-10,15-22,25-26H2,1-4H3/t32-,33-,34+,35+,36-/m1/s1
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n/an/a 260n/an/an/an/an/an/a



National University of Ireland Galway

Curated by ChEMBL


Assay Description
Displacement of [125I]NKA from human recombinant NK2 receptor measured after 60 mins by scintillation counter method

Eur J Med Chem 176: 292-309 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.064
BindingDB Entry DOI: 10.7270/Q2NP27V8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50524648
PNG
(CHEMBL4579120)
Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])Cn3cc(COCCCCCCN(CCc4ccc5ccccc5c4)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)nn3 |r|
Show InChI InChI=1S/C37H54N4O5/c1-27(2)17-22-43-34-32-16-20-40(19-15-28-13-14-29-11-7-8-12-30(29)23-28)18-9-5-6-10-21-42-26-31-24-41(39-38-31)25-33(44-32)35-36(34)46-37(3,4)45-35/h7-8,11-14,23-24,27,32-36H,5-6,9-10,15-22,25-26H2,1-4H3/t32-,33-,34+,35+,36-/m1/s1
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n/an/a 490n/an/an/an/an/an/a



National University of Ireland Galway

Curated by ChEMBL


Assay Description
Displacement of [3H]OH-DPAT from human recombinant 5-HT1A receptor measured after 60 mins by scintillation counter method

Eur J Med Chem 176: 292-309 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.064
BindingDB Entry DOI: 10.7270/Q2NP27V8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50524649
PNG
(CHEMBL4562303)
Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])COCc3cn(C[C@@]4([H])O[C@]([H])(CCN(CCc5ccc6ccccc6c5)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)[C@H](OCCC(C)C)[C@@]1([H])OC(C)(C)O[C@@]41[H])nn3 |r|
Show InChI InChI=1S/C47H70N4O9/c1-30(2)18-23-53-40-36-16-21-50(20-15-32-13-14-33-11-9-10-12-34(33)25-32)22-17-37-41(54-24-19-31(3)4)45-43(58-47(7,8)60-45)39(56-37)29-52-28-35-26-51(49-48-35)27-38(55-36)42-44(40)59-46(5,6)57-42/h9-14,25-26,30-31,36-45H,15-24,27-29H2,1-8H3/t36-,37-,38-,39-,40+,41+,42+,43+,44-,45-/m1/s1
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n/an/a 680n/an/an/an/an/an/a



National University of Ireland Galway

Curated by ChEMBL


Assay Description
Displacement of [3H]OH-DPAT from human recombinant 5-HT1A receptor measured after 60 mins by scintillation counter method

Eur J Med Chem 176: 292-309 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.064
BindingDB Entry DOI: 10.7270/Q2NP27V8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))		BDBM50524648
PNG
(CHEMBL4579120)
Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])Cn3cc(COCCCCCCN(CCc4ccc5ccccc5c4)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)nn3 |r|
Show InChI InChI=1S/C37H54N4O5/c1-27(2)17-22-43-34-32-16-20-40(19-15-28-13-14-29-11-7-8-12-30(29)23-28)18-9-5-6-10-21-42-26-31-24-41(39-38-31)25-33(44-32)35-36(34)46-37(3,4)45-35/h7-8,11-14,23-24,27,32-36H,5-6,9-10,15-22,25-26H2,1-4H3/t32-,33-,34+,35+,36-/m1/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



National University of Ireland Galway

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant 5-HT2B receptor in CHOK1 cells measured after 30 mins by HTRF assay

Eur J Med Chem 176: 292-309 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.064
BindingDB Entry DOI: 10.7270/Q2NP27V8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50524648
PNG
(CHEMBL4579120)
Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])Cn3cc(COCCCCCCN(CCc4ccc5ccccc5c4)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)nn3 |r|
Show InChI InChI=1S/C37H54N4O5/c1-27(2)17-22-43-34-32-16-20-40(19-15-28-13-14-29-11-7-8-12-30(29)23-28)18-9-5-6-10-21-42-26-31-24-41(39-38-31)25-33(44-32)35-36(34)46-37(3,4)45-35/h7-8,11-14,23-24,27,32-36H,5-6,9-10,15-22,25-26H2,1-4H3/t32-,33-,34+,35+,36-/m1/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



National University of Ireland Galway

Curated by ChEMBL


Assay Description
Displacement of [3H] ketanserin from human recombinant 5-HT2A receptor measured after 60 mins by scintillation counter method

Eur J Med Chem 176: 292-309 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.064
BindingDB Entry DOI: 10.7270/Q2NP27V8
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))		BDBM50524649
PNG
(CHEMBL4562303)
Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])COCc3cn(C[C@@]4([H])O[C@]([H])(CCN(CCc5ccc6ccccc6c5)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)[C@H](OCCC(C)C)[C@@]1([H])OC(C)(C)O[C@@]41[H])nn3 |r|
Show InChI InChI=1S/C47H70N4O9/c1-30(2)18-23-53-40-36-16-21-50(20-15-32-13-14-33-11-9-10-12-34(33)25-32)22-17-37-41(54-24-19-31(3)4)45-43(58-47(7,8)60-45)39(56-37)29-52-28-35-26-51(49-48-35)27-38(55-36)42-44(40)59-46(5,6)57-42/h9-14,25-26,30-31,36-45H,15-24,27-29H2,1-8H3/t36-,37-,38-,39-,40+,41+,42+,43+,44-,45-/m1/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



National University of Ireland Galway

Curated by ChEMBL


Assay Description
Displacement of [125I]NKA from human recombinant NK2 receptor measured after 60 mins by scintillation counter method

Eur J Med Chem 176: 292-309 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.064
BindingDB Entry DOI: 10.7270/Q2NP27V8
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50524648
PNG
(CHEMBL4579120)
Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])Cn3cc(COCCCCCCN(CCc4ccc5ccccc5c4)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)nn3 |r|
Show InChI InChI=1S/C37H54N4O5/c1-27(2)17-22-43-34-32-16-20-40(19-15-28-13-14-29-11-7-8-12-30(29)23-28)18-9-5-6-10-21-42-26-31-24-41(39-38-31)25-33(44-32)35-36(34)46-37(3,4)45-35/h7-8,11-14,23-24,27,32-36H,5-6,9-10,15-22,25-26H2,1-4H3/t32-,33-,34+,35+,36-/m1/s1
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n/an/a 7.40E+3n/an/an/an/an/an/a



National University of Ireland Galway

Curated by ChEMBL


Assay Description
Displacement of [3H] imipramine from human recombinant 5-HT transporter measured after 60 mins by scintillation counter method

Eur J Med Chem 176: 292-309 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.064
BindingDB Entry DOI: 10.7270/Q2NP27V8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50524649
PNG
(CHEMBL4562303)
Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])COCc3cn(C[C@@]4([H])O[C@]([H])(CCN(CCc5ccc6ccccc6c5)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)[C@H](OCCC(C)C)[C@@]1([H])OC(C)(C)O[C@@]41[H])nn3 |r|
Show InChI InChI=1S/C47H70N4O9/c1-30(2)18-23-53-40-36-16-21-50(20-15-32-13-14-33-11-9-10-12-34(33)25-32)22-17-37-41(54-24-19-31(3)4)45-43(58-47(7,8)60-45)39(56-37)29-52-28-35-26-51(49-48-35)27-38(55-36)42-44(40)59-46(5,6)57-42/h9-14,25-26,30-31,36-45H,15-24,27-29H2,1-8H3/t36-,37-,38-,39-,40+,41+,42+,43+,44-,45-/m1/s1
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n/an/a 8.70E+3n/an/an/an/an/an/a



National University of Ireland Galway

Curated by ChEMBL


Assay Description
Displacement of [3H] ketanserin from human recombinant 5-HT2A receptor measured after 60 mins by scintillation counter method

Eur J Med Chem 176: 292-309 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.064
BindingDB Entry DOI: 10.7270/Q2NP27V8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))		BDBM50524649
PNG
(CHEMBL4562303)
Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])COCc3cn(C[C@@]4([H])O[C@]([H])(CCN(CCc5ccc6ccccc6c5)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)[C@H](OCCC(C)C)[C@@]1([H])OC(C)(C)O[C@@]41[H])nn3 |r|
Show InChI InChI=1S/C47H70N4O9/c1-30(2)18-23-53-40-36-16-21-50(20-15-32-13-14-33-11-9-10-12-34(33)25-32)22-17-37-41(54-24-19-31(3)4)45-43(58-47(7,8)60-45)39(56-37)29-52-28-35-26-51(49-48-35)27-38(55-36)42-44(40)59-46(5,6)57-42/h9-14,25-26,30-31,36-45H,15-24,27-29H2,1-8H3/t36-,37-,38-,39-,40+,41+,42+,43+,44-,45-/m1/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



National University of Ireland Galway

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant 5-HT2B receptor in CHOK1 cells measured after 30 mins by HTRF assay

Eur J Med Chem 176: 292-309 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.064
BindingDB Entry DOI: 10.7270/Q2NP27V8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50524648
PNG
(CHEMBL4579120)
Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])Cn3cc(COCCCCCCN(CCc4ccc5ccccc5c4)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)nn3 |r|
Show InChI InChI=1S/C37H54N4O5/c1-27(2)17-22-43-34-32-16-20-40(19-15-28-13-14-29-11-7-8-12-30(29)23-28)18-9-5-6-10-21-42-26-31-24-41(39-38-31)25-33(44-32)35-36(34)46-37(3,4)45-35/h7-8,11-14,23-24,27,32-36H,5-6,9-10,15-22,25-26H2,1-4H3/t32-,33-,34+,35+,36-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



National University of Ireland Galway

Curated by ChEMBL


Assay Description
Displacement of [3H] mesulergine from human recombinant 5-HT2C receptor measured after 120 mins by scintillation counter method

Eur J Med Chem 176: 292-309 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.064
BindingDB Entry DOI: 10.7270/Q2NP27V8
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50524649
PNG
(CHEMBL4562303)
Show SMILES [H][C@]12OC(C)(C)O[C@@]1([H])[C@@]1([H])COCc3cn(C[C@@]4([H])O[C@]([H])(CCN(CCc5ccc6ccccc6c5)CC[C@@]([H])(O1)[C@@H]2OCCC(C)C)[C@H](OCCC(C)C)[C@@]1([H])OC(C)(C)O[C@@]41[H])nn3 |r|
Show InChI InChI=1S/C47H70N4O9/c1-30(2)18-23-53-40-36-16-21-50(20-15-32-13-14-33-11-9-10-12-34(33)25-32)22-17-37-41(54-24-19-31(3)4)45-43(58-47(7,8)60-45)39(56-37)29-52-28-35-26-51(49-48-35)27-38(55-36)42-44(40)59-46(5,6)57-42/h9-14,25-26,30-31,36-45H,15-24,27-29H2,1-8H3/t36-,37-,38-,39-,40+,41+,42+,43+,44-,45-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



National University of Ireland Galway

Curated by ChEMBL


Assay Description
Displacement of [3H] imipramine from human recombinant 5-HT transporter measured after 60 mins by scintillation counter method

Eur J Med Chem 176: 292-309 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.064
BindingDB Entry DOI: 10.7270/Q2NP27V8
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%