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Found 823 hits with Last Name = 'jaeschke' and Initial = 'g'   
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
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50181073
PNG
(2-(3-chloro-benzyloxy)-6-methyl-isonicotinonitrile...)
Show SMILES Cc1cc(cc(OCc2cccc(Cl)c2)n1)C#N
Show InChI InChI=1S/C14H11ClN2O/c1-10-5-12(8-16)7-14(17-10)18-9-11-3-2-4-13(15)6-11/h2-7H,9H2,1H3
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PubMed
1n/an/an/an/an/an/an/an/a



F. Hoffman-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from recombinant human mGlu5 receptor


Bioorg Med Chem Lett 16: 1892-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.088
BindingDB Entry DOI: 10.7270/Q2ZG6RT8
More data for this
Ligand-Target Pair
Dopamine D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM180718
PNG
(US8829029, 18)
Show SMILES OC1(CC1)C(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2noc3cc(F)ccc23)CC1
Show InChI InChI=1/C24H32FN3O3/c25-18-3-6-20-21(15-18)31-27-22(20)17-8-13-28(14-9-17)12-7-16-1-4-19(5-2-16)26-23(29)24(30)10-11-24/h3,6,15-17,19,30H,1-2,4-5,7-14H2,(H,26,29)/t16-,19-
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1.44n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
Dopamine D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM180713
PNG
(US8829029, 13)
Show SMILES COc1cc(ccn1)C(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2noc3cc(F)ccc23)CC1
Show InChI InChI=1/C27H33FN4O3/c1-34-25-16-20(8-12-29-25)27(33)30-22-5-2-18(3-6-22)9-13-32-14-10-19(11-15-32)26-23-7-4-21(28)17-24(23)35-31-26/h4,7-8,12,16-19,22H,2-3,5-6,9-11,13-15H2,1H3,(H,30,33)/t18-,22-
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1.62n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
Dopamine D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM180752
PNG
(US8829029, 47)
Show SMILES CCS(=O)(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2noc3cc(F)ccc23)CC1
Show InChI InChI=1/C22H32FN3O3S/c1-2-30(27,28)25-19-6-3-16(4-7-19)9-12-26-13-10-17(11-14-26)22-20-8-5-18(23)15-21(20)29-24-22/h5,8,15-17,19,25H,2-4,6-7,9-14H2,1H3/t16-,19-
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1.66n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
Dopamine D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM180723
PNG
(US8829029, 23)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)c2ccc3OCOc3c2)CC1
Show InChI InChI=1/C28H32FN3O4/c29-21-4-7-23-25(16-21)36-31-27(23)19-10-13-32(14-11-19)12-9-18-1-5-22(6-2-18)30-28(33)20-3-8-24-26(15-20)35-17-34-24/h3-4,7-8,15-16,18-19,22H,1-2,5-6,9-14,17H2,(H,30,33)/t18-,22-
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1.71n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
Dopamine D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM180709
PNG
(US8829029, 9)
Show SMILES CC(C)(C)Oc1ccc(cc1)C(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2noc3cc(F)ccc23)CC1
Show InChI InChI=1/C31H40FN3O3/c1-31(2,3)37-26-11-6-23(7-12-26)30(36)33-25-9-4-21(5-10-25)14-17-35-18-15-22(16-19-35)29-27-13-8-24(32)20-28(27)38-34-29/h6-8,11-13,20-22,25H,4-5,9-10,14-19H2,1-3H3,(H,33,36)/t21-,25-
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1.72n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
Dopamine D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM180698
PNG
(US8829029, 2)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)C2CCOCC2)CC1
Show InChI InChI=1/C26H36FN3O3/c27-21-3-6-23-24(17-21)33-29-25(23)19-8-13-30(14-9-19)12-7-18-1-4-22(5-2-18)28-26(31)20-10-15-32-16-11-20/h3,6,17-20,22H,1-2,4-5,7-16H2,(H,28,31)/t18-,22-
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1.74n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
Dopamine D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM180699
PNG
(US8829029, 3)
Show SMILES COCCC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2noc3cc(F)ccc23)CC1
Show InChI InChI=1/C24H34FN3O3/c1-30-15-11-23(29)26-20-5-2-17(3-6-20)8-12-28-13-9-18(10-14-28)24-21-7-4-19(25)16-22(21)31-27-24/h4,7,16-18,20H,2-3,5-6,8-15H2,1H3,(H,26,29)/t17-,20-
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1.81n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM180755
PNG
(US8829029, 50)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NS(=O)(=O)c2cccnc2)CC1
Show InChI InChI=1/C25H31FN4O3S/c26-20-5-8-23-24(16-20)33-28-25(23)19-10-14-30(15-11-19)13-9-18-3-6-21(7-4-18)29-34(31,32)22-2-1-12-27-17-22/h1-2,5,8,12,16-19,21,29H,3-4,6-7,9-11,13-15H2/t18-,21-
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1.95n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
Dopamine D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM180707
PNG
(US8829029, 7)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)Cc2ccc3OCOc3c2)CC1
Show InChI InChI=1/C29H34FN3O4/c30-22-4-7-24-26(17-22)37-32-29(24)21-10-13-33(14-11-21)12-9-19-1-5-23(6-2-19)31-28(34)16-20-3-8-25-27(15-20)36-18-35-25/h3-4,7-8,15,17,19,21,23H,1-2,5-6,9-14,16,18H2,(H,31,34)/t19-,23-
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2.09n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
Dopamine D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM180697
PNG
(US8829029, 1)
Show SMILES CC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2noc3cc(F)ccc23)CC1
Show InChI InChI=1/C22H30FN3O2/c1-15(27)24-19-5-2-16(3-6-19)8-11-26-12-9-17(10-13-26)22-20-7-4-18(23)14-21(20)28-25-22/h4,7,14,16-17,19H,2-3,5-6,8-13H2,1H3,(H,24,27)/t16-,19-
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2.22n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
Dopamine D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM180719
PNG
(US8829029, 19)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)C2(CCC2)C(F)(F)F)CC1
Show InChI InChI=1/C26H33F4N3O2/c27-19-4-7-21-22(16-19)35-32-23(21)18-9-14-33(15-10-18)13-8-17-2-5-20(6-3-17)31-24(34)25(11-1-12-25)26(28,29)30/h4,7,16-18,20H,1-3,5-6,8-15H2,(H,31,34)/t17-,20-
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2.26n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM180724
PNG
(US8829029, 24)
Show SMILES CC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2noc3ccc(F)cc23)CC1
Show InChI InChI=1/C22H30FN3O2/c1-15(27)24-19-5-2-16(3-6-19)8-11-26-12-9-17(10-13-26)22-20-14-18(23)4-7-21(20)28-25-22/h4,7,14,16-17,19H,2-3,5-6,8-13H2,1H3,(H,24,27)/t16-,19-
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2.44n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
Dopamine D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM180717
PNG
(US8829029, 17)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)c2ccc(cc2)-n2cccc2)CC1
Show InChI InChI=1/C31H35FN4O2/c32-25-7-12-28-29(21-25)38-34-30(28)23-14-19-35(20-15-23)18-13-22-3-8-26(9-4-22)33-31(37)24-5-10-27(11-6-24)36-16-1-2-17-36/h1-2,5-7,10-12,16-17,21-23,26H,3-4,8-9,13-15,18-20H2,(H,33,37)/t22-,26-
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2.45n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
Dopamine D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM180704
PNG
(US8829029, 4D)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)c2cnc(nc2)N2CCOCC2)CC1
Show InChI InChI=1/C29H37FN6O3/c30-23-3-6-25-26(17-23)39-34-27(25)21-8-11-35(12-9-21)10-7-20-1-4-24(5-2-20)33-28(37)22-18-31-29(32-19-22)36-13-15-38-16-14-36/h3,6,17-21,24H,1-2,4-5,7-16H2,(H,33,37)/t20-,24-
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2.45n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
Dopamine D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM180712
PNG
(US8829029, 12)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)c2ccnc(c2)N2CCOCC2)CC1
Show InChI InChI=1/C30H38FN5O3/c31-24-3-6-26-27(20-24)39-34-29(26)22-9-13-35(14-10-22)12-8-21-1-4-25(5-2-21)33-30(37)23-7-11-32-28(19-23)36-15-17-38-18-16-36/h3,6-7,11,19-22,25H,1-2,4-5,8-10,12-18H2,(H,33,37)/t21-,25-
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2.46n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
Dopamine D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM180755
PNG
(US8829029, 50)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NS(=O)(=O)c2cccnc2)CC1
Show InChI InChI=1/C25H31FN4O3S/c26-20-5-8-23-24(16-20)33-28-25(23)19-10-14-30(15-11-19)13-9-18-3-6-21(7-4-18)29-34(31,32)22-2-1-12-27-17-22/h1-2,5,8,12,16-19,21,29H,3-4,6-7,9-11,13-15H2/t18-,21-
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2.48n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
Dopamine D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM180711
PNG
(US8829029, 11)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)c2ccc(cc2)N2CCS(=O)(=O)CC2)CC1
Show InChI InChI=1/C31H39FN4O4S/c32-25-5-10-28-29(21-25)40-34-30(28)23-12-15-35(16-13-23)14-11-22-1-6-26(7-2-22)33-31(37)24-3-8-27(9-4-24)36-17-19-41(38,39)20-18-36/h3-5,8-10,21-23,26H,1-2,6-7,11-20H2,(H,33,37)/t22-,26-
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2.48n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
Dopamine D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM180715
PNG
(US8829029, 15)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)C2COc3ccccc3O2)CC1
Show InChI InChI=1/C29H34FN3O4/c30-21-7-10-23-26(17-21)37-32-28(23)20-12-15-33(16-13-20)14-11-19-5-8-22(9-6-19)31-29(34)27-18-35-24-3-1-2-4-25(24)36-27/h1-4,7,10,17,19-20,22,27H,5-6,8-9,11-16,18H2,(H,31,34)/t19-,22-,27?
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2.57n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
Dopamine D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM180714
PNG
(US8829029, 14)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)c2ccc(cc2)N2CCCCC2)CC1
Show InChI InChI=1/C32H41FN4O2/c33-26-8-13-29-30(22-26)39-35-31(29)24-15-20-36(21-16-24)19-14-23-4-9-27(10-5-23)34-32(38)25-6-11-28(12-7-25)37-17-2-1-3-18-37/h6-8,11-13,22-24,27H,1-5,9-10,14-21H2,(H,34,38)/t23-,27-
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2.60n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM180717
PNG
(US8829029, 17)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)c2ccc(cc2)-n2cccc2)CC1
Show InChI InChI=1/C31H35FN4O2/c32-25-7-12-28-29(21-25)38-34-30(28)23-14-19-35(20-15-23)18-13-22-3-8-26(9-4-22)33-31(37)24-5-10-27(11-6-24)36-16-1-2-17-36/h1-2,5-7,10-12,16-17,21-23,26H,3-4,8-9,13-15,18-20H2,(H,33,37)/t22-,26-
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2.61n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
Dopamine D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM180710
PNG
(US8829029, 10)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)c2ccc(Cl)cc2)CC1
Show InChI InChI=1/C27H31ClFN3O2/c28-21-5-3-20(4-6-21)27(33)30-23-8-1-18(2-9-23)11-14-32-15-12-19(13-16-32)26-24-10-7-22(29)17-25(24)34-31-26/h3-7,10,17-19,23H,1-2,8-9,11-16H2,(H,30,33)/t18-,23-
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2.67n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
Dopamine D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM180701
PNG
(US8829029, 4A)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)c2ccc(nc2)N2CCOCC2)CC1
Show InChI InChI=1/C30H38FN5O3/c31-24-4-7-26-27(19-24)39-34-29(26)22-10-13-35(14-11-22)12-9-21-1-5-25(6-2-21)33-30(37)23-3-8-28(32-20-23)36-15-17-38-18-16-36/h3-4,7-8,19-22,25H,1-2,5-6,9-18H2,(H,33,37)/t21-,25-
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2.70n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM180723
PNG
(US8829029, 23)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)c2ccc3OCOc3c2)CC1
Show InChI InChI=1/C28H32FN3O4/c29-21-4-7-23-25(16-21)36-31-27(23)19-10-13-32(14-11-19)12-9-18-1-5-22(6-2-18)30-28(33)20-3-8-24-26(15-20)35-17-34-24/h3-4,7-8,15-16,18-19,22H,1-2,5-6,9-14,17H2,(H,30,33)/t18-,22-
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2.75n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
Dopamine D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM180720
PNG
(US8829029, 20)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)CC(F)(F)F)CC1
Show InChI InChI=1/C23H29F4N3O2/c24-17-3-6-19-20(13-17)32-29-22(19)16-8-11-30(12-9-16)10-7-15-1-4-18(5-2-15)28-21(31)14-23(25,26)27/h3,6,13,15-16,18H,1-2,4-5,7-12,14H2,(H,28,31)/t15-,18-
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2.78n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
Dopamine D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM180716
PNG
(US8829029, 16)
Show SMILES Cc1ccn(CC(=O)N[C@H]2CC[C@H](CCN3CCC(CC3)c3noc4cc(F)ccc34)CC2)n1
Show InChI InChI=1/C26H34FN5O2/c1-18-8-15-32(29-18)17-25(33)28-22-5-2-19(3-6-22)9-12-31-13-10-20(11-14-31)26-23-7-4-21(27)16-24(23)34-30-26/h4,7-8,15-16,19-20,22H,2-3,5-6,9-14,17H2,1H3,(H,28,33)/t19-,22-
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2.79n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
Dopamine D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM180721
PNG
(US8829029, 21)
Show SMILES COc1cc(CC(=O)N[C@H]2CC[C@H](CCN3CCC(CC3)c3noc4cc(F)ccc34)CC2)cc(OC)c1
Show InChI InChI=1/C30H38FN3O4/c1-36-25-15-21(16-26(19-25)37-2)17-29(35)32-24-6-3-20(4-7-24)9-12-34-13-10-22(11-14-34)30-27-8-5-23(31)18-28(27)38-33-30/h5,8,15-16,18-20,22,24H,3-4,6-7,9-14,17H2,1-2H3,(H,32,35)/t20-,24-
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2.95n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM180726
PNG
(US8829029, 26)
Show SMILES COCCC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2noc3ccc(F)cc23)CC1
Show InChI InChI=1/C24H34FN3O3/c1-30-15-11-23(29)26-20-5-2-17(3-6-20)8-12-28-13-9-18(10-14-28)24-21-16-19(25)4-7-22(21)31-27-24/h4,7,16-18,20H,2-3,5-6,8-15H2,1H3,(H,26,29)/t17-,20-
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3.10n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50084137
PNG
(2-Methyl-6-(phenylethynyl)pyridine | 2-Methyl-6-ph...)
Show SMILES Cc1cccc(n1)C#Cc1ccccc1
Show InChI InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3
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3.10n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 315: 711-21 (2005)


Article DOI: 10.1124/jpet.105.089839
BindingDB Entry DOI: 10.7270/Q2BC3X4M
More data for this
Ligand-Target Pair
Dopamine D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM180703
PNG
(US8829029, 4C)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)c2ccc(nn2)N2CCOCC2)CC1
Show InChI InChI=1/C29H37FN6O3/c30-22-3-6-24-26(19-22)39-34-28(24)21-10-13-35(14-11-21)12-9-20-1-4-23(5-2-20)31-29(37)25-7-8-27(33-32-25)36-15-17-38-18-16-36/h3,6-8,19-21,23H,1-2,4-5,9-18H2,(H,31,37)/t20-,23-
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3.18n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM180759
PNG
(US8829029, 54)
Show SMILES Clc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)CC2CC2)CC1
Show InChI InChI=1/C25H34ClN3O2/c26-20-5-8-22-23(16-20)31-28-25(22)19-10-13-29(14-11-19)12-9-17-3-6-21(7-4-17)27-24(30)15-18-1-2-18/h5,8,16-19,21H,1-4,6-7,9-15H2,(H,27,30)/t17-,21-
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3.21n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50084137
PNG
(2-Methyl-6-(phenylethynyl)pyridine | 2-Methyl-6-ph...)
Show SMILES Cc1cccc(n1)C#Cc1ccccc1
Show InChI InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3
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3.30n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 315: 711-21 (2005)


Article DOI: 10.1124/jpet.105.089839
BindingDB Entry DOI: 10.7270/Q2BC3X4M
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM180709
PNG
(US8829029, 9)
Show SMILES CC(C)(C)Oc1ccc(cc1)C(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2noc3cc(F)ccc23)CC1
Show InChI InChI=1/C31H40FN3O3/c1-31(2,3)37-26-11-6-23(7-12-26)30(36)33-25-9-4-21(5-10-25)14-17-35-18-15-22(16-19-35)29-27-13-8-24(32)20-28(27)38-34-29/h6-8,11-13,20-22,25H,4-5,9-10,14-19H2,1-3H3,(H,33,36)/t21-,25-
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3.42n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM180710
PNG
(US8829029, 10)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)c2ccc(Cl)cc2)CC1
Show InChI InChI=1/C27H31ClFN3O2/c28-21-5-3-20(4-6-21)27(33)30-23-8-1-18(2-9-23)11-14-32-15-12-19(13-16-32)26-24-10-7-22(29)17-25(24)34-31-26/h3-7,10,17-19,23H,1-2,8-9,11-16H2,(H,30,33)/t18-,23-
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3.50n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
Dopamine D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM180708
PNG
(US8829029, 8)
Show SMILES COc1ccc(cc1)C(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2noc3cc(F)ccc23)CC1
Show InChI InChI=1/C28H34FN3O3/c1-34-24-9-4-21(5-10-24)28(33)30-23-7-2-19(3-8-23)12-15-32-16-13-20(14-17-32)27-25-11-6-22(29)18-26(25)35-31-27/h4-6,9-11,18-20,23H,2-3,7-8,12-17H2,1H3,(H,30,33)/t19-,23-
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3.65n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM180735
PNG
(US8829029, 34B)
Show SMILES Clc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)C[C@H]2CCCCO2)CC1
Show InChI InChI=1/C27H38ClN3O3/c28-21-6-9-24-25(17-21)34-30-27(24)20-11-14-31(15-12-20)13-10-19-4-7-22(8-5-19)29-26(32)18-23-3-1-2-16-33-23/h6,9,17,19-20,22-23H,1-5,7-8,10-16,18H2,(H,29,32)/t19-,22-,23-/s2
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3.71n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM180754
PNG
(US8829029, 49)
Show SMILES COc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2noc3cc(F)ccc23)CC1
Show InChI InChI=1/C27H34FN3O4S/c1-34-23-7-9-24(10-8-23)36(32,33)30-22-5-2-19(3-6-22)12-15-31-16-13-20(14-17-31)27-25-11-4-21(28)18-26(25)35-29-27/h4,7-11,18-20,22,30H,2-3,5-6,12-17H2,1H3/t19-,22-
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3.72n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM180713
PNG
(US8829029, 13)
Show SMILES COc1cc(ccn1)C(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2noc3cc(F)ccc23)CC1
Show InChI InChI=1/C27H33FN4O3/c1-34-25-16-20(8-12-29-25)27(33)30-22-5-2-18(3-6-22)9-13-32-14-10-19(11-15-32)26-23-7-4-21(28)17-24(23)35-31-26/h4,7-8,12,16-19,22H,2-3,5-6,9-11,13-15H2,1H3,(H,30,33)/t18-,22-
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3.74n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
Dopamine D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM180702
PNG
(US8829029, 4B)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)c2cnc(cn2)N2CCOCC2)CC1
Show InChI InChI=1/C29H37FN6O3/c30-22-3-6-24-26(17-22)39-34-28(24)21-8-11-35(12-9-21)10-7-20-1-4-23(5-2-20)33-29(37)25-18-32-27(19-31-25)36-13-15-38-16-14-36/h3,6,17-21,23H,1-2,4-5,7-16H2,(H,33,37)/t20-,23-
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3.81n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM180730
PNG
(US8829029, 30)
Show SMILES Fc1ccc2onc(C3CCN(CC[C@H]4CC[C@@H](CC4)NC(=O)c4ccc5OCOc5c4)CC3)c2c1
Show InChI InChI=1/C28H32FN3O4/c29-21-4-8-24-23(16-21)27(31-36-24)19-10-13-32(14-11-19)12-9-18-1-5-22(6-2-18)30-28(33)20-3-7-25-26(15-20)35-17-34-25/h3-4,7-8,15-16,18-19,22H,1-2,5-6,9-14,17H2,(H,30,33)/t18-,22-
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3.86n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM180745
PNG
(US8829029, 42B)
Show SMILES CO[C@]1(C)CC[C@H](CC(=O)N[C@H]2CC[C@H](CCN3CCC(CC3)c3noc4cc(Cl)ccc34)CC2)CC1
Show InChI InChI=1/C30H44ClN3O3/c1-30(36-2)14-9-22(10-15-30)19-28(35)32-25-6-3-21(4-7-25)11-16-34-17-12-23(13-18-34)29-26-8-5-24(31)20-27(26)37-33-29/h5,8,20-23,25H,3-4,6-7,9-19H2,1-2H3,(H,32,35)/t21-,22-,25-,30+
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4n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM180707
PNG
(US8829029, 7)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)Cc2ccc3OCOc3c2)CC1
Show InChI InChI=1/C29H34FN3O4/c30-22-4-7-24-26(17-22)37-32-29(24)21-10-13-33(14-11-21)12-9-19-1-5-23(6-2-19)31-28(34)16-20-3-8-25-27(15-20)36-18-35-25/h3-4,7-8,15,17,19,21,23H,1-2,5-6,9-14,16,18H2,(H,31,34)/t19-,23-
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4.01n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
Dopamine D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM180754
PNG
(US8829029, 49)
Show SMILES COc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2noc3cc(F)ccc23)CC1
Show InChI InChI=1/C27H34FN3O4S/c1-34-23-7-9-24(10-8-23)36(32,33)30-22-5-2-19(3-6-22)12-15-31-16-13-20(14-17-31)27-25-11-4-21(28)18-26(25)35-29-27/h4,7-11,18-20,22,30H,2-3,5-6,12-17H2,1H3/t19-,22-
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4.39n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM180708
PNG
(US8829029, 8)
Show SMILES COc1ccc(cc1)C(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2noc3cc(F)ccc23)CC1
Show InChI InChI=1/C28H34FN3O3/c1-34-24-9-4-21(5-10-24)28(33)30-23-7-2-19(3-8-23)12-15-32-16-13-20(14-17-32)27-25-11-6-22(29)18-26(25)35-31-27/h4-6,9-11,18-20,23H,2-3,7-8,12-17H2,1H3,(H,30,33)/t19-,23-
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4.53n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM180711
PNG
(US8829029, 11)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)c2ccc(cc2)N2CCS(=O)(=O)CC2)CC1
Show InChI InChI=1/C31H39FN4O4S/c32-25-5-10-28-29(21-25)40-34-30(28)23-12-15-35(16-13-23)14-11-22-1-6-26(7-2-22)33-31(37)24-3-8-27(9-4-24)36-17-19-41(38,39)20-18-36/h3-5,8-10,21-23,26H,1-2,6-7,11-20H2,(H,33,37)/t22-,26-
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4.67n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50181066
PNG
(2-(3-(3-chlorobenzyloxy)-5-methylphenyl)isoindolin...)
Show SMILES Cc1cc(OCc2cccc(Cl)c2)cc(c1)N1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C22H16ClNO3/c1-14-9-17(24-21(25)19-7-2-3-8-20(19)22(24)26)12-18(10-14)27-13-15-5-4-6-16(23)11-15/h2-12H,13H2,1H3
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4.70n/an/an/an/an/an/an/an/a



F. Hoffman-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from recombinant human mGlu5 receptor


Bioorg Med Chem Lett 16: 1892-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.088
BindingDB Entry DOI: 10.7270/Q2ZG6RT8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM180699
PNG
(US8829029, 3)
Show SMILES COCCC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2noc3cc(F)ccc23)CC1
Show InChI InChI=1/C24H34FN3O3/c1-30-15-11-23(29)26-20-5-2-17(3-6-20)8-12-28-13-9-18(10-14-28)24-21-7-4-19(25)16-22(21)31-27-24/h4,7,16-18,20H,2-3,5-6,8-15H2,1H3,(H,26,29)/t17-,20-
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4.75n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM180697
PNG
(US8829029, 1)
Show SMILES CC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2noc3cc(F)ccc23)CC1
Show InChI InChI=1/C22H30FN3O2/c1-15(27)24-19-5-2-16(3-6-19)8-11-26-12-9-17(10-13-26)22-20-7-4-18(23)14-21(20)28-25-22/h4,7,14,16-17,19H,2-3,5-6,8-13H2,1H3,(H,24,27)/t16-,19-
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4.96n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50181075
PNG
(2-(3-chlorobenzyloxy)-6-chloroisonicotinonitrile |...)
Show SMILES Clc1cccc(COc2cc(cc(Cl)n2)C#N)c1
Show InChI InChI=1S/C13H8Cl2N2O/c14-11-3-1-2-9(4-11)8-18-13-6-10(7-16)5-12(15)17-13/h1-6H,8H2
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5n/an/an/an/an/an/an/an/a



F. Hoffman-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from recombinant human mGlu5 receptor


Bioorg Med Chem Lett 16: 1892-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.088
BindingDB Entry DOI: 10.7270/Q2ZG6RT8
More data for this
Ligand-Target Pair
Dopamine D2 receptor and serotonin 2a receptor


(Homo sapiens (Human))
BDBM180753
PNG
(US8829029, 48)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CC[C@H]2CC[C@@H](CC2)NS(=O)(=O)c2ccc(Cl)cc2)CC1
Show InChI InChI=1/C26H31ClFN3O3S/c27-20-3-8-23(9-4-20)35(32,33)30-22-6-1-18(2-7-22)11-14-31-15-12-19(13-16-31)26-24-10-5-21(28)17-25(24)34-29-26/h3-5,8-10,17-19,22,30H,1-2,6-7,11-16H2/t18-,22-
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5.13n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC...


US Patent US8829029 (2014)


BindingDB Entry DOI: 10.7270/Q22B8WSS
More data for this
Ligand-Target Pair
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