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Compile Data Set for Download or QSAR

Found 483 hits with Last Name = 'alanine' and Initial = 'a'   
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 7 (5-HT7)


(Homo sapiens (human))
BDBM50371462
PNG
(CHEMBL258075)
Show SMILES CC(C)Oc1cccc2C(C)NC(N)=Nc12
Show InChI InChI=1S/C12H17N3O/c1-7(2)16-10-6-4-5-9-8(3)14-12(13)15-11(9)10/h4-8H,1-3H3,(H3,13,14,15)
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1n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in HEK293-EBNA cells


Bioorg Med Chem Lett 18: 256-61 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.080
BindingDB Entry DOI: 10.7270/Q2KD1ZQD
More data for this
Ligand-Target Pair
HTR5A


(RAT)
BDBM50371998
PNG
(CHEMBL404372)
Show SMILES C[C@@H]1NC(N)=Nc2cccc(Cl)c12
Show InChI InChI=1S/C9H10ClN3/c1-5-8-6(10)3-2-4-7(8)13-9(11)12-5/h2-5H,1H3,(H3,11,12,13)/t5-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to rat 5HT5A receptor


Bioorg Med Chem Lett 18: 262-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.078
BindingDB Entry DOI: 10.7270/Q2FJ2HNN
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50371998
PNG
(CHEMBL404372)
Show SMILES C[C@@H]1NC(N)=Nc2cccc(Cl)c12
Show InChI InChI=1S/C9H10ClN3/c1-5-8-6(10)3-2-4-7(8)13-9(11)12-5/h2-5H,1H3,(H3,11,12,13)/t5-/m0/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
Binding affinity to human 5HT5A receptor


Bioorg Med Chem Lett 18: 262-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.078
BindingDB Entry DOI: 10.7270/Q2FJ2HNN
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50371981
PNG
(CHEMBL256694)
Show SMILES C[C@@H]1NC(NCC(F)F)=Nc2ccc(Cl)c(Cl)c12
Show InChI InChI=1S/C11H11Cl2F2N3/c1-5-9-7(3-2-6(12)10(9)13)18-11(17-5)16-4-8(14)15/h2-3,5,8H,4H2,1H3,(H2,16,17,18)/t5-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT5A receptor


Bioorg Med Chem Lett 18: 262-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.078
BindingDB Entry DOI: 10.7270/Q2FJ2HNN
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50371464
PNG
(CHEMBL273170)
Show SMILES CC1NC(N)=Nc2ccc(Cl)c(Cl)c12
Show InChI InChI=1S/C9H9Cl2N3/c1-4-7-6(14-9(12)13-4)3-2-5(10)8(7)11/h2-4H,1H3,(H3,12,13,14)
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2n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells


Bioorg Med Chem Lett 18: 256-61 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.080
BindingDB Entry DOI: 10.7270/Q2KD1ZQD
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (human))
BDBM50371461
PNG
(CHEMBL402179)
Show SMILES CNC1=Nc2c(OC(C)C)cccc2C(C)N1
Show InChI InChI=1S/C13H19N3O/c1-8(2)17-11-7-5-6-10-9(3)15-13(14-4)16-12(10)11/h5-9H,1-4H3,(H2,14,15,16)
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2.40n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in HEK293-EBNA cells


Bioorg Med Chem Lett 18: 256-61 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.080
BindingDB Entry DOI: 10.7270/Q2KD1ZQD
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (human))
BDBM50371459
PNG
(CHEMBL272781)
Show SMILES CC1NC(N)=Nc2c(Cl)ccc(Cl)c12
Show InChI InChI=1S/C9H9Cl2N3/c1-4-7-5(10)2-3-6(11)8(7)14-9(12)13-4/h2-4H,1H3,(H3,12,13,14)
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2.40n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in HEK293-EBNA cells


Bioorg Med Chem Lett 18: 256-61 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.080
BindingDB Entry DOI: 10.7270/Q2KD1ZQD
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (human))
BDBM50371460
PNG
(CHEMBL401745)
Show SMILES COc1cc(Cl)c(C)c2C(C)NC(N)=Nc12
Show InChI InChI=1S/C11H14ClN3O/c1-5-7(12)4-8(16-3)10-9(5)6(2)14-11(13)15-10/h4,6H,1-3H3,(H3,13,14,15)
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2.5n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in HEK293-EBNA cells


Bioorg Med Chem Lett 18: 256-61 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.080
BindingDB Entry DOI: 10.7270/Q2KD1ZQD
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50371981
PNG
(CHEMBL256694)
Show SMILES C[C@@H]1NC(NCC(F)F)=Nc2ccc(Cl)c(Cl)c12
Show InChI InChI=1S/C11H11Cl2F2N3/c1-5-9-7(3-2-6(12)10(9)13)18-11(17-5)16-4-8(14)15/h2-3,5,8H,4H2,1H3,(H2,16,17,18)/t5-/m0/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
Binding affinity to histamine H1 receptor


Bioorg Med Chem Lett 18: 262-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.078
BindingDB Entry DOI: 10.7270/Q2FJ2HNN
More data for this
Ligand-Target Pair
HTR5A


(RAT)
BDBM50371996
PNG
(CHEMBL541993)
Show SMILES C[C@@H]1NC(NCC(F)F)=Nc2cccc(Cl)c12
Show InChI InChI=1S/C11H12ClF2N3/c1-6-10-7(12)3-2-4-8(10)17-11(16-6)15-5-9(13)14/h2-4,6,9H,5H2,1H3,(H2,15,16,17)/t6-/m0/s1
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2.90n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to rat 5HT5A receptor


Bioorg Med Chem Lett 18: 262-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.078
BindingDB Entry DOI: 10.7270/Q2FJ2HNN
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (human))
BDBM50371980
PNG
(CHEMBL446459)
Show SMILES CC(C)Oc1cccc2C(C)NC(NCC(F)F)=Nc12
Show InChI InChI=1S/C14H19F2N3O/c1-8(2)20-11-6-4-5-10-9(3)18-14(19-13(10)11)17-7-12(15)16/h4-6,8-9,12H,7H2,1-3H3,(H2,17,18,19)
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4.20n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT7 receptor


Bioorg Med Chem Lett 18: 262-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.078
BindingDB Entry DOI: 10.7270/Q2FJ2HNN
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50371460
PNG
(CHEMBL401745)
Show SMILES COc1cc(Cl)c(C)c2C(C)NC(N)=Nc12
Show InChI InChI=1S/C11H14ClN3O/c1-5-7(12)4-8(16-3)10-9(5)6(2)14-11(13)15-10/h4,6H,1-3H3,(H3,13,14,15)
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4.70n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells


Bioorg Med Chem Lett 18: 256-61 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.080
BindingDB Entry DOI: 10.7270/Q2KD1ZQD
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50139717
PNG
(CHEMBL166429 | Phenyl-thioacetic acid [1-pyridin-3...)
Show SMILES S=C(Cc1ccccc1)NN=Cc1cccnc1
Show InChI InChI=1S/C14H13N3S/c18-14(9-12-5-2-1-3-6-12)17-16-11-13-7-4-8-15-10-13/h1-8,10-11H,9H2,(H,17,18)
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5n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]-SCH-58,261 radioligand.


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50371466
PNG
(CHEMBL270177)
Show SMILES CC1NC(N)=Nc2cccc(Cl)c12
Show InChI InChI=1S/C9H10ClN3/c1-5-8-6(10)3-2-4-7(8)13-9(11)12-5/h2-5H,1H3,(H3,11,12,13)
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5.10n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells


Bioorg Med Chem Lett 18: 256-61 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.080
BindingDB Entry DOI: 10.7270/Q2KD1ZQD
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50371974
PNG
(CHEMBL256047)
Show SMILES C[C@H]1NC(NCC(F)F)=Nc2ccc(Cl)c(Cl)c12
Show InChI InChI=1S/C11H11Cl2F2N3/c1-5-9-7(3-2-6(12)10(9)13)18-11(17-5)16-4-8(14)15/h2-3,5,8H,4H2,1H3,(H2,16,17,18)/t5-/m1/s1
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5.70n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT5A receptor


Bioorg Med Chem Lett 18: 262-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.078
BindingDB Entry DOI: 10.7270/Q2FJ2HNN
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (human))
BDBM50371998
PNG
(CHEMBL404372)
Show SMILES C[C@@H]1NC(N)=Nc2cccc(Cl)c12
Show InChI InChI=1S/C9H10ClN3/c1-5-8-6(10)3-2-4-7(8)13-9(11)12-5/h2-5H,1H3,(H3,11,12,13)/t5-/m0/s1
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6n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT7 receptor


Bioorg Med Chem Lett 18: 262-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.078
BindingDB Entry DOI: 10.7270/Q2FJ2HNN
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50371463
PNG
(CHEMBL271298)
Show SMILES CNC1=Nc2ccc(Cl)c(Cl)c2C(C)N1
Show InChI InChI=1S/C10H11Cl2N3/c1-5-8-7(15-10(13-2)14-5)4-3-6(11)9(8)12/h3-5H,1-2H3,(H2,13,14,15)
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6.30n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells


Bioorg Med Chem Lett 18: 256-61 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.080
BindingDB Entry DOI: 10.7270/Q2KD1ZQD
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50371445
PNG
(CHEMBL408152)
Show SMILES COc1cccc2C(C)NC(N)=Nc12
Show InChI InChI=1S/C10H13N3O/c1-6-7-4-3-5-8(14-2)9(7)13-10(11)12-6/h3-6H,1-2H3,(H3,11,12,13)
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6.30n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells


Bioorg Med Chem Lett 18: 256-61 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.080
BindingDB Entry DOI: 10.7270/Q2KD1ZQD
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50371459
PNG
(CHEMBL272781)
Show SMILES CC1NC(N)=Nc2c(Cl)ccc(Cl)c12
Show InChI InChI=1S/C9H9Cl2N3/c1-4-7-5(10)2-3-6(11)8(7)14-9(12)13-4/h2-4H,1H3,(H3,12,13,14)
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6.5n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells


Bioorg Med Chem Lett 18: 256-61 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.080
BindingDB Entry DOI: 10.7270/Q2KD1ZQD
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50371996
PNG
(CHEMBL541993)
Show SMILES C[C@@H]1NC(NCC(F)F)=Nc2cccc(Cl)c12
Show InChI InChI=1S/C11H12ClF2N3/c1-6-10-7(12)3-2-4-8(10)17-11(16-6)15-5-9(13)14/h2-4,6,9H,5H2,1H3,(H2,15,16,17)/t6-/m0/s1
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6.80n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT5A receptor


Bioorg Med Chem Lett 18: 262-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.078
BindingDB Entry DOI: 10.7270/Q2FJ2HNN
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (human))
BDBM50371981
PNG
(CHEMBL256694)
Show SMILES C[C@@H]1NC(NCC(F)F)=Nc2ccc(Cl)c(Cl)c12
Show InChI InChI=1S/C11H11Cl2F2N3/c1-5-9-7(3-2-6(12)10(9)13)18-11(17-5)16-4-8(14)15/h2-3,5,8H,4H2,1H3,(H2,16,17,18)/t5-/m0/s1
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7.70n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT7 receptor


Bioorg Med Chem Lett 18: 262-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.078
BindingDB Entry DOI: 10.7270/Q2FJ2HNN
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50371464
PNG
(CHEMBL273170)
Show SMILES CC1NC(N)=Nc2ccc(Cl)c(Cl)c12
Show InChI InChI=1S/C9H9Cl2N3/c1-4-7-6(14-9(12)13-4)3-2-5(10)8(7)11/h2-4H,1H3,(H3,12,13,14)
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8n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to histamine H1 receptor


Bioorg Med Chem Lett 18: 256-61 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.080
BindingDB Entry DOI: 10.7270/Q2KD1ZQD
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (human))
BDBM50371445
PNG
(CHEMBL408152)
Show SMILES COc1cccc2C(C)NC(N)=Nc12
Show InChI InChI=1S/C10H13N3O/c1-6-7-4-3-5-8(14-2)9(7)13-10(11)12-6/h3-6H,1-2H3,(H3,11,12,13)
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8.20n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in HEK293-EBNA cells


Bioorg Med Chem Lett 18: 256-61 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.080
BindingDB Entry DOI: 10.7270/Q2KD1ZQD
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (human))
BDBM50371464
PNG
(CHEMBL273170)
Show SMILES CC1NC(N)=Nc2ccc(Cl)c(Cl)c12
Show InChI InChI=1S/C9H9Cl2N3/c1-4-7-6(14-9(12)13-4)3-2-5(10)8(7)11/h2-4H,1H3,(H3,12,13,14)
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8.70n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in HEK293-EBNA cells


Bioorg Med Chem Lett 18: 256-61 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.080
BindingDB Entry DOI: 10.7270/Q2KD1ZQD
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50139719
PNG
(3-(3-Bromo-benzyl)-5-(3-methoxy-phenyl)-1H-[1,2,4]...)
Show SMILES COc1cccc(c1)-c1nnc(Cc2cccc(Br)c2)[nH]1
Show InChI InChI=1S/C16H14BrN3O/c1-21-14-7-3-5-12(10-14)16-18-15(19-20-16)9-11-4-2-6-13(17)8-11/h2-8,10H,9H2,1H3,(H,18,19,20)
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10n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]-SCH-58,261 radioligand.


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50139728
PNG
(CHEMBL168334 | Phenyl-thioacetic acid [1-(2-hydrox...)
Show SMILES Oc1ccc(cc1[CH+][N-][N-]C(=[SH+])Cc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C15H12N3O3S/c19-14-7-6-13(18(20)21)9-12(14)10-16-17-15(22)8-11-4-2-1-3-5-11/h1-7,9-10H,8H2,(H-,17,19,22)/q-1/p+1
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10n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]-SCH-58,261 radioligand.


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50371462
PNG
(CHEMBL258075)
Show SMILES CC(C)Oc1cccc2C(C)NC(N)=Nc12
Show InChI InChI=1S/C12H17N3O/c1-7(2)16-10-6-4-5-9-8(3)14-12(13)15-11(9)10/h4-8H,1-3H3,(H3,13,14,15)
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10n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells


Bioorg Med Chem Lett 18: 256-61 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.080
BindingDB Entry DOI: 10.7270/Q2KD1ZQD
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50371985
PNG
(CHEMBL404511)
Show SMILES CC1NC(NCC(F)F)=Nc2cccc(Cl)c12
Show InChI InChI=1S/C11H12ClF2N3/c1-6-10-7(12)3-2-4-8(10)17-11(16-6)15-5-9(13)14/h2-4,6,9H,5H2,1H3,(H2,15,16,17)
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10.1n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT5A receptor


Bioorg Med Chem Lett 18: 262-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.078
BindingDB Entry DOI: 10.7270/Q2FJ2HNN
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50371465
PNG
(CHEMBL269964)
Show SMILES CNC1=Nc2cccc(Cl)c2C(C)N1
Show InChI InChI=1S/C10H12ClN3/c1-6-9-7(11)4-3-5-8(9)14-10(12-2)13-6/h3-6H,1-2H3,(H2,12,13,14)
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10.8n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells


Bioorg Med Chem Lett 18: 256-61 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.080
BindingDB Entry DOI: 10.7270/Q2KD1ZQD
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50007674
PNG
((+)-erythro 4-[2-(4-Benzyl-piperidin-1-yl)-1-hydro...)
Show SMILES C[C@@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
Show InChI InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3/t16-,21-/m0/s1
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12n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards Alpha-1 adrenergic receptor in rat brain using [3H]prazosin


Bioorg Med Chem Lett 13: 1759-62 (2003)


Article DOI: 10.1016/s0960-894x(03)00232-4
BindingDB Entry DOI: 10.7270/Q2513XKF
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (human))
BDBM50371444
PNG
(CHEMBL258073)
Show SMILES COc1c(Cl)ccc2N=C(N)NC(C)c12
Show InChI InChI=1S/C10H12ClN3O/c1-5-8-7(14-10(12)13-5)4-3-6(11)9(8)15-2/h3-5H,1-2H3,(H3,12,13,14)
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12.4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in HEK293-EBNA cells


Bioorg Med Chem Lett 18: 256-61 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.080
BindingDB Entry DOI: 10.7270/Q2KD1ZQD
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (human))
BDBM50371463
PNG
(CHEMBL271298)
Show SMILES CNC1=Nc2ccc(Cl)c(Cl)c2C(C)N1
Show InChI InChI=1S/C10H11Cl2N3/c1-5-8-7(15-10(13-2)14-5)4-3-6(11)9(8)12/h3-5H,1-2H3,(H2,13,14,15)
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13.2n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in HEK293-EBNA cells


Bioorg Med Chem Lett 18: 256-61 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.080
BindingDB Entry DOI: 10.7270/Q2KD1ZQD
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (human))
BDBM50371465
PNG
(CHEMBL269964)
Show SMILES CNC1=Nc2cccc(Cl)c2C(C)N1
Show InChI InChI=1S/C10H12ClN3/c1-6-9-7(11)4-3-5-8(9)14-10(12-2)13-6/h3-6H,1-2H3,(H2,12,13,14)
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15.3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in HEK293-EBNA cells


Bioorg Med Chem Lett 18: 256-61 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.080
BindingDB Entry DOI: 10.7270/Q2KD1ZQD
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (human))
BDBM50371466
PNG
(CHEMBL270177)
Show SMILES CC1NC(N)=Nc2cccc(Cl)c12
Show InChI InChI=1S/C9H10ClN3/c1-5-8-6(10)3-2-4-7(8)13-9(11)12-5/h2-5H,1H3,(H3,11,12,13)
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15.9n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in HEK293-EBNA cells


Bioorg Med Chem Lett 18: 256-61 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.080
BindingDB Entry DOI: 10.7270/Q2KD1ZQD
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (human))
BDBM50371983
PNG
(CHEMBL257744)
Show SMILES COc1c(Cl)ccc2N=C(NCC(F)F)NC(C)c12
Show InChI InChI=1S/C12H14ClF2N3O/c1-6-10-8(4-3-7(13)11(10)19-2)18-12(17-6)16-5-9(14)15/h3-4,6,9H,5H2,1-2H3,(H2,16,17,18)
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17.6n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT7 receptor


Bioorg Med Chem Lett 18: 262-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.078
BindingDB Entry DOI: 10.7270/Q2FJ2HNN
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50371974
PNG
(CHEMBL256047)
Show SMILES C[C@H]1NC(NCC(F)F)=Nc2ccc(Cl)c(Cl)c12
Show InChI InChI=1S/C11H11Cl2F2N3/c1-5-9-7(3-2-6(12)10(9)13)18-11(17-5)16-4-8(14)15/h2-3,5,8H,4H2,1H3,(H2,16,17,18)/t5-/m1/s1
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18.3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to histamine H1 receptor


Bioorg Med Chem Lett 18: 262-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.078
BindingDB Entry DOI: 10.7270/Q2FJ2HNN
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50371460
PNG
(CHEMBL401745)
Show SMILES COc1cc(Cl)c(C)c2C(C)NC(N)=Nc12
Show InChI InChI=1S/C11H14ClN3O/c1-5-7(12)4-8(16-3)10-9(5)6(2)14-11(13)15-10/h4,6H,1-3H3,(H3,13,14,15)
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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 [3H]mesulergine from human recombinant 5HT2C receptor expressed in HEK293-EBNA cells


Bioorg Med Chem Lett 18: 256-61 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.080
BindingDB Entry DOI: 10.7270/Q2KD1ZQD
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50139723
PNG
(3-(2,3-Difluoro-benzyl)-5-(3-methoxy-phenyl)-1H-[1...)
Show SMILES COc1cccc(c1)-c1nnc(Cc2cccc(F)c2F)[nH]1
Show InChI InChI=1S/C16H13F2N3O/c1-22-12-6-2-5-11(8-12)16-19-14(20-21-16)9-10-4-3-7-13(17)15(10)18/h2-8H,9H2,1H3,(H,19,20,21)
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20n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]-SCH-58,261 radioligand.


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50139737
PNG
(CHEMBL168424 | Phenyl-thioacetic acid [1-(2-hydrox...)
Show SMILES COc1ccc(O)c(C=NNC(=S)Cc2ccccc2)c1
Show InChI InChI=1S/C16H16N2O2S/c1-20-14-7-8-15(19)13(10-14)11-17-18-16(21)9-12-5-3-2-4-6-12/h2-8,10-11,19H,9H2,1H3,(H,18,21)
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20n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]-SCH-58,261 radioligand.


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50139733
PNG
(3-(2-Bromo-benzyl)-5-(3-methoxy-phenyl)-1H-[1,2,4]...)
Show SMILES COc1cccc(c1)-c1nnc(Cc2ccccc2Br)[nH]1
Show InChI InChI=1S/C16H14BrN3O/c1-21-13-7-4-6-12(9-13)16-18-15(19-20-16)10-11-5-2-3-8-14(11)17/h2-9H,10H2,1H3,(H,18,19,20)
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20n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]-SCH-58,261 radioligand.


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (human))
BDBM50139713
PNG
(3-(3,4-Dimethyl-benzyl)-5-(3-methoxy-phenyl)-1H-[1...)
Show SMILES COc1cccc(c1)-c1nnc(Cc2ccc(C)c(C)c2)[nH]1
Show InChI InChI=1S/C18H19N3O/c1-12-7-8-14(9-13(12)2)10-17-19-18(21-20-17)15-5-4-6-16(11-15)22-3/h4-9,11H,10H2,1-3H3,(H,19,20,21)
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20n/an/an/an/an/an/an/an/a



F Hoffmann-La Roche AG

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]-SCH-58,261 radioligand.


Bioorg Med Chem Lett 14: 817-21 (2004)


Article DOI: 10.1016/j.bmcl.2003.09.095
BindingDB Entry DOI: 10.7270/Q25X28CG
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50371983
PNG
(CHEMBL257744)
Show SMILES COc1c(Cl)ccc2N=C(NCC(F)F)NC(C)c12
Show InChI InChI=1S/C12H14ClF2N3O/c1-6-10-8(4-3-7(13)11(10)19-2)18-12(17-6)16-5-9(14)15/h3-4,6,9H,5H2,1-2H3,(H2,16,17,18)
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22.2n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT5A receptor


Bioorg Med Chem Lett 18: 262-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.078
BindingDB Entry DOI: 10.7270/Q2FJ2HNN
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50371980
PNG
(CHEMBL446459)
Show SMILES CC(C)Oc1cccc2C(C)NC(NCC(F)F)=Nc12
Show InChI InChI=1S/C14H19F2N3O/c1-8(2)20-11-6-4-5-10-9(3)18-14(19-13(10)11)17-7-12(15)16/h4-6,8-9,12H,7H2,1-3H3,(H2,17,18,19)
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22.2n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT5A receptor


Bioorg Med Chem Lett 18: 262-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.078
BindingDB Entry DOI: 10.7270/Q2FJ2HNN
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50371444
PNG
(CHEMBL258073)
Show SMILES COc1c(Cl)ccc2N=C(N)NC(C)c12
Show InChI InChI=1S/C10H12ClN3O/c1-5-8-7(14-10(12)13-5)4-3-6(11)9(8)15-2/h3-5H,1-2H3,(H3,12,13,14)
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22.9n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells


Bioorg Med Chem Lett 18: 256-61 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.080
BindingDB Entry DOI: 10.7270/Q2KD1ZQD
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (human))
BDBM50371974
PNG
(CHEMBL256047)
Show SMILES C[C@H]1NC(NCC(F)F)=Nc2ccc(Cl)c(Cl)c12
Show InChI InChI=1S/C11H11Cl2F2N3/c1-5-9-7(3-2-6(12)10(9)13)18-11(17-5)16-4-8(14)15/h2-3,5,8H,4H2,1H3,(H2,16,17,18)/t5-/m1/s1
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23.3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT7 receptor


Bioorg Med Chem Lett 18: 262-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.078
BindingDB Entry DOI: 10.7270/Q2FJ2HNN
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50371437
PNG
(CHEMBL270841)
Show SMILES CCC1NC(N)=Nc2ccccc12
Show InChI InChI=1S/C10H13N3/c1-2-8-7-5-3-4-6-9(7)13-10(11)12-8/h3-6,8H,2H2,1H3,(H3,11,12,13)
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24n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells


Bioorg Med Chem Lett 18: 256-61 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.080
BindingDB Entry DOI: 10.7270/Q2KD1ZQD
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-1


(HUMAN-Homo sapiens (Human))
BDBM50218779
PNG
(CHEMBL306899)
Show SMILES OC(CCN1CCC(Cc2ccccc2)CC1)c1ccc(O)cc1
Show InChI InChI=1S/C21H27NO2/c23-20-8-6-19(7-9-20)21(24)12-15-22-13-10-18(11-14-22)16-17-4-2-1-3-5-17/h1-9,18,21,23-24H,10-16H2
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24n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Alpha-1 adrenergic receptor by displacing [3H]prazosin radioligand


Bioorg Med Chem Lett 11: 2173-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00392-4
BindingDB Entry DOI: 10.7270/Q2GF0SS8
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (human))
BDBM50371996
PNG
(CHEMBL541993)
Show SMILES C[C@@H]1NC(NCC(F)F)=Nc2cccc(Cl)c12
Show InChI InChI=1S/C11H12ClF2N3/c1-6-10-7(12)3-2-4-8(10)17-11(16-6)15-5-9(13)14/h2-4,6,9H,5H2,1H3,(H2,15,16,17)/t6-/m0/s1
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24.8n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT7 receptor


Bioorg Med Chem Lett 18: 262-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.078
BindingDB Entry DOI: 10.7270/Q2FJ2HNN
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50371461
PNG
(CHEMBL402179)
Show SMILES CNC1=Nc2c(OC(C)C)cccc2C(C)N1
Show InChI InChI=1S/C13H19N3O/c1-8(2)17-11-7-5-6-10-9(3)15-13(14-4)16-12(10)11/h5-9H,1-4H3,(H2,14,15,16)
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25.4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells


Bioorg Med Chem Lett 18: 256-61 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.080
BindingDB Entry DOI: 10.7270/Q2KD1ZQD
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50371464
PNG
(CHEMBL273170)
Show SMILES CC1NC(N)=Nc2ccc(Cl)c(Cl)c12
Show InChI InChI=1S/C9H9Cl2N3/c1-4-7-6(14-9(12)13-4)3-2-5(10)8(7)11/h2-4H,1H3,(H3,12,13,14)
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26n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in HEK293-EBNA cells


Bioorg Med Chem Lett 18: 256-61 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.080
BindingDB Entry DOI: 10.7270/Q2KD1ZQD
More data for this
Ligand-Target Pair
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