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Compile Data Set for Download or QSAR

Found 685 hits with Last Name = 'blasco' and Initial = 'f'   
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
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378529
PNG
(CHEMBL566189)
Show SMILES CCOC(=O)c1ncn-2c1Cn1ncnc1-c1ccccc-21
Show InChI InChI=1S/C15H13N5O2/c1-2-22-15(21)13-12-7-20-14(16-8-18-20)10-5-3-4-6-11(10)19(12)9-17-13/h3-6,8-9H,2,7H2,1H3
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0.200n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378517
PNG
(CHEMBL567243)
Show SMILES CCOC(=O)c1ncn-2c1Cn1ncnc1-c1cc(Cl)ccc-21
Show InChI InChI=1S/C15H12ClN5O2/c1-2-23-15(22)13-12-6-21-14(17-7-19-21)10-5-9(16)3-4-11(10)20(12)8-18-13/h3-5,7-8H,2,6H2,1H3
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0.200n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378525
PNG
(CHEMBL571466)
Show SMILES CCOC(=O)c1ncn-2c1Cn1ncnc1-c1cc(OC)ccc-21
Show InChI InChI=1S/C16H15N5O3/c1-3-24-16(22)14-13-7-21-15(17-8-19-21)11-6-10(23-2)4-5-12(11)20(13)9-18-14/h4-6,8-9H,3,7H2,1-2H3
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0.200n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378486
PNG
(CHEMBL566181)
Show SMILES CCOc1ncn-2c1Cn1nccc1-c1ccccc-21
Show InChI InChI=1S/C15H14N4O/c1-2-20-15-14-9-19-13(7-8-17-19)11-5-3-4-6-12(11)18(14)10-16-15/h3-8,10H,2,9H2,1H3
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0.200n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378518
PNG
(CHEMBL565560)
Show SMILES CCOC(=O)c1ncn-2c1Cn1ncnc1-c1cc(Br)ccc-21
Show InChI InChI=1S/C15H12BrN5O2/c1-2-23-15(22)13-12-6-21-14(17-7-19-21)10-5-9(16)3-4-11(10)20(12)8-18-13/h3-5,7-8H,2,6H2,1H3
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0.300n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378469
PNG
(CHEMBL576426)
Show SMILES CCc1ncn-2c1Cn1ncnc1-c1ccccc-21
Show InChI InChI=1S/C14H13N5/c1-2-11-13-7-19-14(15-8-17-19)10-5-3-4-6-12(10)18(13)9-16-11/h3-6,8-9H,2,7H2,1H3
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0.5n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378519
PNG
(CHEMBL566188)
Show SMILES CCOC(=O)c1ncn-2c1Cn1ncnc1-c1cc(C)ccc-21
Show InChI InChI=1S/C16H15N5O2/c1-3-23-16(22)14-13-7-21-15(17-8-19-21)11-6-10(2)4-5-12(11)20(13)9-18-14/h4-6,8-9H,3,7H2,1-2H3
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0.5n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378504
PNG
(CHEMBL565345)
Show SMILES CCOC(=O)c1ncn-2c1Cn1cnnc1-c1cc(O)ccc-21
Show InChI InChI=1S/C15H13N5O3/c1-2-23-15(22)13-12-6-19-8-17-18-14(19)10-5-9(21)3-4-11(10)20(12)7-16-13/h3-5,7-8,21H,2,6H2,1H3
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0.600n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378520
PNG
(CHEMBL571465)
Show SMILES CCOC(=O)c1ncn-2c1Cn1ncnc1-c1cc(ccc-21)C1CC1
Show InChI InChI=1S/C18H17N5O2/c1-2-25-18(24)16-15-8-23-17(19-9-21-23)13-7-12(11-3-4-11)5-6-14(13)22(15)10-20-16/h5-7,9-11H,2-4,8H2,1H3
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0.600n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378527
PNG
(CHEMBL569010)
Show SMILES CCOC(=O)c1ncn-2c1Cn1ncnc1-c1cc(ccc-21)C#C
Show InChI InChI=1S/C17H13N5O2/c1-3-11-5-6-13-12(7-11)16-18-9-20-22(16)8-14-15(17(23)24-4-2)19-10-21(13)14/h1,5-7,9-10H,4,8H2,2H3
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0.600n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378501
PNG
(CHEMBL567019)
Show SMILES CCOC(=O)c1ncn-2c1Cn1cnnc1-c1cc(Br)ccc-21
Show InChI InChI=1S/C15H12BrN5O2/c1-2-23-15(22)13-12-6-20-8-18-19-14(20)10-5-9(16)3-4-11(10)21(12)7-17-13/h3-5,7-8H,2,6H2,1H3
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0.600n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378498
PNG
(CHEMBL577290)
Show SMILES CCOC(=O)c1ncn-2c1Cn1cnnc1-c1ccccc-21
Show InChI InChI=1S/C15H13N5O2/c1-2-22-15(21)13-12-7-19-9-17-18-14(19)10-5-3-4-6-11(10)20(12)8-16-13/h3-6,8-9H,2,7H2,1H3
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0.800n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378526
PNG
(CHEMBL569273)
Show SMILES CCOC(=O)c1ncn-2c1Cn1ncnc1-c1cc(OC(F)(F)F)ccc-21
Show InChI InChI=1S/C16H12F3N5O3/c1-2-26-15(25)13-12-6-24-14(20-7-22-24)10-5-9(27-16(17,18)19)3-4-11(10)23(12)8-21-13/h3-5,7-8H,2,6H2,1H3
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0.800n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378490
PNG
(CHEMBL565510)
Show SMILES O=C(C1CC1)c1ncn-2c1Cn1nccc1-c1ccccc-21
Show InChI InChI=1S/C17H14N4O/c22-17(11-5-6-11)16-15-9-21-14(7-8-19-21)12-3-1-2-4-13(12)20(15)10-18-16/h1-4,7-8,10-11H,5-6,9H2
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1n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (Human))
BDBM50371462
PNG
(CHEMBL258075)
Show SMILES CC(C)Oc1cccc2C(C)NC(N)=Nc12 |c:13|
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
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378500
PNG
(CHEMBL577411)
Show SMILES CCOC(=O)c1ncn-2c1Cn1cnnc1-c1cc(Cl)ccc-21
Show InChI InChI=1S/C15H12ClN5O2/c1-2-23-15(22)13-12-6-20-8-18-19-14(20)10-5-9(16)3-4-11(10)21(12)7-17-13/h3-5,7-8H,2,6H2,1H3
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1.20n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
More data for this
Ligand-Target Pair
HTR5A


(RAT)
BDBM50371998
PNG
(CHEMBL404372)
Show SMILES C[C@@H]1NC(N)=Nc2cccc(Cl)c12 |c:4|
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
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378487
PNG
(CHEMBL578395)
Show SMILES CCOc1ncn-2c1Cn1nccc1-c1cc(Cl)ccc-21
Show InChI InChI=1S/C15H13ClN4O/c1-2-21-15-14-8-20-13(5-6-18-20)11-7-10(16)3-4-12(11)19(14)9-17-15/h3-7,9H,2,8H2,1H3
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1.40n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378503
PNG
(CHEMBL565344)
Show SMILES CCOC(=O)c1ncn-2c1Cn1cnnc1-c1cc(OC)ccc-21
Show InChI InChI=1S/C16H15N5O3/c1-3-24-16(22)14-13-7-20-9-18-19-15(20)11-6-10(23-2)4-5-12(11)21(13)8-17-14/h4-6,8-9H,3,7H2,1-2H3
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1.40n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378497
PNG
(CHEMBL568539)
Show SMILES Cc1ncn-2c1Cn1cc(CN3CCCC3=O)nc1-c1cc(Br)ccc-21
Show InChI InChI=1S/C19H18BrN5O/c1-12-17-10-24-9-14(8-23-6-2-3-18(23)26)22-19(24)15-7-13(20)4-5-16(15)25(17)11-21-12/h4-5,7,9,11H,2-3,6,8,10H2,1H3
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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 GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
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 |c:4|
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
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378499
PNG
(CHEMBL565293)
Show SMILES CCOC(=O)c1ncn-2c1Cn1cnnc1-c1cc(F)ccc-21
Show InChI InChI=1S/C15H12FN5O2/c1-2-23-15(22)13-12-6-20-8-18-19-14(20)10-5-9(16)3-4-11(10)21(12)7-17-13/h3-5,7-8H,2,6H2,1H3
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1.70n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
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 |c:8|
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 |c:4|
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
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378489
PNG
(CHEMBL584095)
Show SMILES Clc1ncn-2c1Cn1nccc1-c1ccccc-21
Show InChI InChI=1S/C13H9ClN4/c14-13-12-7-18-11(5-6-16-18)9-3-1-2-4-10(9)17(12)8-15-13/h1-6,8H,7H2
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2n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378502
PNG
(CHEMBL565557)
Show SMILES CCOC(=O)c1ncn-2c1Cn1cnnc1-c1cc(C)ccc-21
Show InChI InChI=1S/C16H15N5O2/c1-3-23-16(22)14-13-7-20-9-18-19-15(20)11-6-10(2)4-5-12(11)21(13)8-17-14/h4-6,8-9H,3,7H2,1-2H3
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2.10n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378505
PNG
(CHEMBL569008)
Show SMILES CCOC(=O)c1ncn-2c1Cn1cnnc1-c1cc(ccc-21)C#C
Show InChI InChI=1S/C17H13N5O2/c1-3-11-5-6-13-12(7-11)16-20-19-10-21(16)8-14-15(17(23)24-4-2)18-9-22(13)14/h1,5-7,9-10H,4,8H2,2H3
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2.30n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
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 |t:2|
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 |c:4|
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 |c:13|
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 |c:8|
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 |c:8|
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
Coagulation factor X


(Homo sapiens (Human))
BDBM50295588
PNG
(5-chloro-N-((3S,4S)-1-(2-(2-fluoro-4-(2-oxopyridin...)
Show SMILES CO[C@H]1CN(CC(=O)Nc2ccc(cc2F)-n2ccccc2=O)C[C@@H]1NC(=O)c1ccc(Cl)s1 |r|
Show InChI InChI=1S/C23H22ClFN4O4S/c1-33-18-12-28(11-17(18)27-23(32)19-7-8-20(24)34-19)13-21(30)26-16-6-5-14(10-15(16)25)29-9-3-2-4-22(29)31/h2-10,17-18H,11-13H2,1H3,(H,26,30)(H,27,32)/t17-,18-/m0/s1
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3n/an/an/an/an/an/an/an/a



F Hoffmann - La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to factor 10a


Eur J Med Chem 44: 2787-95 (2009)


Article DOI: 10.1016/j.ejmech.2008.12.025
BindingDB Entry DOI: 10.7270/Q2CV4HSP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378488
PNG
(CHEMBL577296)
Show SMILES Cc1ncn-2c1Cn1nccc1-c1ccccc-21
Show InChI InChI=1S/C14H12N4/c1-10-14-8-18-13(6-7-16-18)11-4-2-3-5-12(11)17(14)9-15-10/h2-7,9H,8H2,1H3
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3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378521
PNG
(CHEMBL576711)
Show SMILES CCOC(=O)c1ncn-2c1Cc1cncnc1-c1ccccc-21
Show InChI InChI=1S/C17H14N4O2/c1-2-23-17(22)16-14-7-11-8-18-9-19-15(11)12-5-3-4-6-13(12)21(14)10-20-16/h3-6,8-10H,2,7H2,1H3
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3.70n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378470
PNG
(CHEMBL577727)
Show SMILES CCOC(=O)c1ncn-2c1Cc1cnc(C)nc1-c1ccccc-21
Show InChI InChI=1S/C18H16N4O2/c1-3-24-18(23)17-15-8-12-9-19-11(2)21-16(12)13-6-4-5-7-14(13)22(15)10-20-17/h4-7,9-10H,3,8H2,1-2H3
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3.80n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
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 |c:17|
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
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378473
PNG
(CHEMBL566357)
Show SMILES CCOC(=O)c1ncn-2c1Cc1cnc(C)nc1-c1cc(F)ccc-21
Show InChI InChI=1S/C18H15FN4O2/c1-3-25-18(24)17-15-6-11-8-20-10(2)22-16(11)13-7-12(19)4-5-14(13)23(15)9-21-17/h4-5,7-9H,3,6H2,1-2H3
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4.60n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
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 |c:13|
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
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50371466
PNG
(CHEMBL270177)
Show SMILES CC1NC(N)=Nc2cccc(Cl)c12 |c:4|
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
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378495
PNG
(CHEMBL585897)
Show SMILES CCOC(=O)c1cn2Cc3c(C)ncn3-c3ccc(Br)cc3-c2n1
Show InChI InChI=1S/C17H15BrN4O2/c1-3-24-17(23)13-7-21-8-15-10(2)19-9-22(15)14-5-4-11(18)6-12(14)16(21)20-13/h4-7,9H,3,8H2,1-2H3
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5.40n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378524
PNG
(CHEMBL584546)
Show SMILES CCCc1ncc2Cc3c(ncn3-c3ccccc3-c2n1)C(=O)OCC
Show InChI InChI=1S/C20H20N4O2/c1-3-7-17-21-11-13-10-16-19(20(25)26-4-2)22-12-24(16)15-9-6-5-8-14(15)18(13)23-17/h5-6,8-9,11-12H,3-4,7,10H2,1-2H3
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5.5n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
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 |c:8|
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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PubMed
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
Coagulation factor X


(Homo sapiens (Human))
BDBM50295583
PNG
(4-chloro-N-(1-(2-(2-fluoro-4-(2-oxopyridin-1(2H)-y...)
Show SMILES Fc1cc(ccc1NC(=O)Cn1cnc(NC(=O)c2ccc(Cl)s2)n1)-n1ccccc1=O
Show InChI InChI=1S/C20H14ClFN6O3S/c21-16-7-6-15(32-16)19(31)25-20-23-11-27(26-20)10-17(29)24-14-5-4-12(9-13(14)22)28-8-2-1-3-18(28)30/h1-9,11H,10H2,(H,24,29)(H,25,26,31)
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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 factor 10a


Eur J Med Chem 44: 2787-95 (2009)


Article DOI: 10.1016/j.ejmech.2008.12.025
BindingDB Entry DOI: 10.7270/Q2CV4HSP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (Human))
BDBM50371998
PNG
(CHEMBL404372)
Show SMILES C[C@@H]1NC(N)=Nc2cccc(Cl)c12 |c:4|
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
Coagulation factor X


(Homo sapiens (Human))
BDBM50295581
PNG
(4-chloro-N-(1-(2-(2-fluoro-4-(2-oxopyridin-1(2H)-y...)
Show SMILES Fc1cc(ccc1NC(=O)Cn1ccc(NC(=O)c2ccc(Cl)s2)n1)-n1ccccc1=O
Show InChI InChI=1S/C21H15ClFN5O3S/c22-17-7-6-16(32-17)21(31)25-18-8-10-27(26-18)12-19(29)24-15-5-4-13(11-14(15)23)28-9-2-1-3-20(28)30/h1-11H,12H2,(H,24,29)(H,25,26,31)
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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 factor 10a


Eur J Med Chem 44: 2787-95 (2009)


Article DOI: 10.1016/j.ejmech.2008.12.025
BindingDB Entry DOI: 10.7270/Q2CV4HSP
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 |t:2|
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 |c:11|
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
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50378528
PNG
(CHEMBL565338)
Show SMILES CCOC(=O)c1ncn-2c1Cn1ncnc1-c1cc(NC(=O)C(C)C)ccc-21
Show InChI InChI=1S/C19H20N6O3/c1-4-28-19(27)16-15-8-25-17(20-9-22-25)13-7-12(23-18(26)11(2)3)5-6-14(13)24(15)10-21-16/h5-7,9-11H,4,8H2,1-3H3,(H,23,26)
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6.40n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
More data for this
Ligand-Target Pair
GABA receptor alpha-5/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50311050
PNG
(9H-benzo[f]imidazo[1,5-a][1,2,4]triazolo[1,5-d][1,...)
Show SMILES C1c2cncn2-c2ccccc2-c2ncnn12
Show InChI InChI=1S/C12H9N5/c1-2-4-11-10(3-1)12-14-7-15-17(12)6-9-5-13-8-16(9)11/h1-5,7-8H,6H2
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6.40n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor


Bioorg Med Chem Lett 19: 5746-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.153
BindingDB Entry DOI: 10.7270/Q2PR7WZC
More data for this
Ligand-Target Pair
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