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Compile Data Set for Download or QSAR

Found 238 hits with Last Name = 'rosenbrock' and Initial = 'h'   
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
Glycine transporter 1


(Homo sapiens (Human))
BDBM201090
PNG
(US9233953, 51)
Show SMILES Fc1ccc(cc1)[C@@H]1CN(CCN1C(=O)C1CCS(=O)(=O)CC1)c1cc(on1)C(F)(F)F |r|
Show InChI InChI=1/C20H21F4N3O4S/c21-15-3-1-13(2-4-15)16-12-26(18-11-17(31-25-18)20(22,23)24)7-8-27(16)19(28)14-5-9-32(29,30)10-6-14/h1-4,11,14,16H,5-10,12H2/t16-/s2
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n/an/a 1n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Cells expressing either endogenously the GlyT1 transporter like JAR cells (human placental choriocarcinoma cells; e.g. WO 2008/002583) or SK-N-MC cel...


US Patent US9233953 (2016)


BindingDB Entry DOI: 10.7270/Q2Q81BVM
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM201161
PNG
(US9233953, 121)
Show SMILES FC(F)(F)c1ccc(cc1)N1CCN(C(C1)c1ccccc1)C(=O)C1CCS(=O)(=O)CC1
Show InChI InChI=1/C23H25F3N2O3S/c24-23(25,26)19-6-8-20(9-7-19)27-12-13-28(21(16-27)17-4-2-1-3-5-17)22(29)18-10-14-32(30,31)15-11-18/h1-9,18,21H,10-16H2
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n/an/a 1n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Cells expressing either endogenously the GlyT1 transporter like JAR cells (human placental choriocarcinoma cells; e.g. WO 2008/002583) or SK-N-MC cel...


US Patent US9233953 (2016)


BindingDB Entry DOI: 10.7270/Q2Q81BVM
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM201186
PNG
(US9233953, 148)
Show SMILES FC(F)(F)c1nnc(s1)N1CCN([C@@H](C1)c1ccc(Cl)s1)C(=O)C1CCS(=O)(=O)CC1 |r|
Show InChI InChI=1/C17H18ClF3N4O3S3/c18-13-2-1-12(29-13)11-9-24(16-23-22-15(30-16)17(19,20)21)5-6-25(11)14(26)10-3-7-31(27,28)8-4-10/h1-2,10-11H,3-9H2/t11-/s2
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n/an/a 1n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Cells expressing either endogenously the GlyT1 transporter like JAR cells (human placental choriocarcinoma cells; e.g. WO 2008/002583) or SK-N-MC cel...


US Patent US9233953 (2016)


BindingDB Entry DOI: 10.7270/Q2Q81BVM
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM111911
PNG
(US8623901, 239)
Show SMILES Cn1cc(cn1)-c1ccc(F)cc1Cc1nc2n(ncc2c(=O)[nH]1)C1CCOCC1
Show InChI InChI=1S/C21H21FN6O2/c1-27-12-14(10-23-27)17-3-2-15(22)8-13(17)9-19-25-20-18(21(29)26-19)11-24-28(20)16-4-6-30-7-5-16/h2-3,8,10-12,16H,4-7,9H2,1H3,(H,25,26,29)
PDB
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n/an/a 2n/an/an/an/a7.50



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US8623901 (2014)


BindingDB Entry DOI: 10.7270/Q2Z036TP
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM201081
PNG
(US9233953, 42)
Show SMILES Fc1ccc(cc1)[C@@H]1CN(CCN1C(=O)C1CCS(=O)(=O)CC1)c1ccc(cn1)C(F)(F)F |r|
Show InChI InChI=1/C22H23F4N3O3S/c23-18-4-1-15(2-5-18)19-14-28(20-6-3-17(13-27-20)22(24,25)26)9-10-29(19)21(30)16-7-11-33(31,32)12-8-16/h1-6,13,16,19H,7-12,14H2/t19-/s2
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n/an/a 2n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Cells expressing either endogenously the GlyT1 transporter like JAR cells (human placental choriocarcinoma cells; e.g. WO 2008/002583) or SK-N-MC cel...


US Patent US9233953 (2016)


BindingDB Entry DOI: 10.7270/Q2Q81BVM
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM111910
PNG
(US8623901, 234)
Show SMILES Cc1nnc([nH]1)-c1ccccc1Cc1nc2n(ncc2c(=O)[nH]1)C1CCOCC1
Show InChI InChI=1S/C20H21N7O2/c1-12-22-18(26-25-12)15-5-3-2-4-13(15)10-17-23-19-16(20(28)24-17)11-21-27(19)14-6-8-29-9-7-14/h2-5,11,14H,6-10H2,1H3,(H,22,25,26)(H,23,24,28)
PDB
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n/an/a 3n/an/an/an/a7.50



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US8623901 (2014)


BindingDB Entry DOI: 10.7270/Q2Z036TP
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM201115
PNG
(US9233953, 76)
Show SMILES Fc1ccccc1C1CN(CCN1C(=O)C1CCS(=O)(=O)CC1)c1cc(on1)C(F)(F)F
Show InChI InChI=1/C20H21F4N3O4S/c21-15-4-2-1-3-14(15)16-12-26(18-11-17(31-25-18)20(22,23)24)7-8-27(16)19(28)13-5-9-32(29,30)10-6-13/h1-4,11,13,16H,5-10,12H2
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n/an/a 3n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Cells expressing either endogenously the GlyT1 transporter like JAR cells (human placental choriocarcinoma cells; e.g. WO 2008/002583) or SK-N-MC cel...


US Patent US9233953 (2016)


BindingDB Entry DOI: 10.7270/Q2Q81BVM
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM201135
PNG
(US9233953, 96)
Show SMILES Fc1ccc(s1)C1CN(CCN1C(=O)C1CCS(=O)(=O)CC1)c1cnc(cn1)C(F)(F)F
Show InChI InChI=1/C19H20F4N4O3S2/c20-16-2-1-14(31-16)13-11-26(17-10-24-15(9-25-17)19(21,22)23)5-6-27(13)18(28)12-3-7-32(29,30)8-4-12/h1-2,9-10,12-13H,3-8,11H2
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n/an/a 3n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Cells expressing either endogenously the GlyT1 transporter like JAR cells (human placental choriocarcinoma cells; e.g. WO 2008/002583) or SK-N-MC cel...


US Patent US9233953 (2016)


BindingDB Entry DOI: 10.7270/Q2Q81BVM
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM201138
PNG
(US9233953, 99)
Show SMILES Fc1ccc(s1)C1CN(CCN1C(=O)C1CCS(=O)(=O)CC1)c1ncc(cn1)C(F)(F)F
Show InChI InChI=1/C19H20F4N4O3S2/c20-16-2-1-15(31-16)14-11-26(18-24-9-13(10-25-18)19(21,22)23)5-6-27(14)17(28)12-3-7-32(29,30)8-4-12/h1-2,9-10,12,14H,3-8,11H2
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n/an/a 3n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Cells expressing either endogenously the GlyT1 transporter like JAR cells (human placental choriocarcinoma cells; e.g. WO 2008/002583) or SK-N-MC cel...


US Patent US9233953 (2016)


BindingDB Entry DOI: 10.7270/Q2Q81BVM
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM201141
PNG
(US9233953, 102)
Show SMILES FC(F)(F)c1cnc(nc1)N1CCN([C@@H](C1)c1ccc(Cl)s1)C(=O)C1CCS(=O)(=O)CC1 |r|
Show InChI InChI=1/C19H20ClF3N4O3S2/c20-16-2-1-15(31-16)14-11-26(18-24-9-13(10-25-18)19(21,22)23)5-6-27(14)17(28)12-3-7-32(29,30)8-4-12/h1-2,9-10,12,14H,3-8,11H2/t14-/s2
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n/an/a 3n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Cells expressing either endogenously the GlyT1 transporter like JAR cells (human placental choriocarcinoma cells; e.g. WO 2008/002583) or SK-N-MC cel...


US Patent US9233953 (2016)


BindingDB Entry DOI: 10.7270/Q2Q81BVM
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM201162
PNG
(US9233953, 122)
Show SMILES Clc1ccc(cc1)N1CCN(C(C1)c1ccccc1)C(=O)C1CCS(=O)(=O)CC1
Show InChI InChI=1/C22H25ClN2O3S/c23-19-6-8-20(9-7-19)24-12-13-25(21(16-24)17-4-2-1-3-5-17)22(26)18-10-14-29(27,28)15-11-18/h1-9,18,21H,10-16H2
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n/an/a 3n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Cells expressing either endogenously the GlyT1 transporter like JAR cells (human placental choriocarcinoma cells; e.g. WO 2008/002583) or SK-N-MC cel...


US Patent US9233953 (2016)


BindingDB Entry DOI: 10.7270/Q2Q81BVM
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM111932
PNG
(US8623901, 261)
Show SMILES COc1ccc(nc1)-c1ccccc1Cc1nc2n(ncc2c(=O)[nH]1)C1CCOCC1
Show InChI InChI=1S/C23H23N5O3/c1-30-17-6-7-20(24-13-17)18-5-3-2-4-15(18)12-21-26-22-19(23(29)27-21)14-25-28(22)16-8-10-31-11-9-16/h2-7,13-14,16H,8-12H2,1H3,(H,26,27,29)
PDB
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n/an/a 4n/an/an/an/a7.50



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US8623901 (2014)


BindingDB Entry DOI: 10.7270/Q2Z036TP
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM201040
PNG
(US9233953, 1)
Show SMILES Fc1cccc(C2CN(CCN2C(=O)C2CCS(=O)(=O)CC2)c2ncc(cn2)C(F)(F)F)c1F
Show InChI InChI=1/C21H21F5N4O3S/c22-16-3-1-2-15(18(16)23)17-12-29(20-27-10-14(11-28-20)21(24,25)26)6-7-30(17)19(31)13-4-8-34(32,33)9-5-13/h1-3,10-11,13,17H,4-9,12H2
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n/an/a 4n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Cells expressing either endogenously the GlyT1 transporter like JAR cells (human placental choriocarcinoma cells; e.g. WO 2008/002583) or SK-N-MC cel...


US Patent US9233953 (2016)


BindingDB Entry DOI: 10.7270/Q2Q81BVM
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM201047
PNG
(US9233953, 8)
Show SMILES Fc1ccccc1[C@@H]1CN(CCN1C(=O)C1CCS(=O)(=O)CC1)c1ncc(cn1)C(F)(F)F |r|
Show InChI InChI=1/C21H22F4N4O3S/c22-17-4-2-1-3-16(17)18-13-28(20-26-11-15(12-27-20)21(23,24)25)7-8-29(18)19(30)14-5-9-33(31,32)10-6-14/h1-4,11-12,14,18H,5-10,13H2/t18-/s2
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n/an/a 4n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Cells expressing either endogenously the GlyT1 transporter like JAR cells (human placental choriocarcinoma cells; e.g. WO 2008/002583) or SK-N-MC cel...


US Patent US9233953 (2016)


BindingDB Entry DOI: 10.7270/Q2Q81BVM
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM201057
PNG
(US9233953, 18)
Show SMILES Fc1cccc(C2CN(CCN2C(=O)C2CCS(=O)(=O)CC2)c2cc(on2)C(F)(F)F)c1F
Show InChI InChI=1/C20H20F5N3O4S/c21-14-3-1-2-13(18(14)22)15-11-27(17-10-16(32-26-17)20(23,24)25)6-7-28(15)19(29)12-4-8-33(30,31)9-5-12/h1-3,10,12,15H,4-9,11H2
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n/an/a 4n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Cells expressing either endogenously the GlyT1 transporter like JAR cells (human placental choriocarcinoma cells; e.g. WO 2008/002583) or SK-N-MC cel...


US Patent US9233953 (2016)


BindingDB Entry DOI: 10.7270/Q2Q81BVM
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM201070
PNG
(US9233953, 31)
Show SMILES Fc1ccc(C2CN(CCN2C(=O)C2CCS(=O)(=O)CC2)c2cc(on2)C(F)(F)F)c(F)c1
Show InChI InChI=1/C20H20F5N3O4S/c21-13-1-2-14(15(22)9-13)16-11-27(18-10-17(32-26-18)20(23,24)25)5-6-28(16)19(29)12-3-7-33(30,31)8-4-12/h1-2,9-10,12,16H,3-8,11H2
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n/an/a 4n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Cells expressing either endogenously the GlyT1 transporter like JAR cells (human placental choriocarcinoma cells; e.g. WO 2008/002583) or SK-N-MC cel...


US Patent US9233953 (2016)


BindingDB Entry DOI: 10.7270/Q2Q81BVM
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM201071
PNG
(US9233953, 32)
Show SMILES Fc1ccc(cc1F)C1CN(CCN1C(=O)C1CCS(=O)(=O)CC1)c1cc(on1)C(F)(F)F
Show InChI InChI=1/C20H20F5N3O4S/c21-14-2-1-13(9-15(14)22)16-11-27(18-10-17(32-26-18)20(23,24)25)5-6-28(16)19(29)12-3-7-33(30,31)8-4-12/h1-2,9-10,12,16H,3-8,11H2
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Cells expressing either endogenously the GlyT1 transporter like JAR cells (human placental choriocarcinoma cells; e.g. WO 2008/002583) or SK-N-MC cel...


US Patent US9233953 (2016)


BindingDB Entry DOI: 10.7270/Q2Q81BVM
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM201110
PNG
(US9233953, 71)
Show SMILES FC(F)c1nc(no1)N1CCN(C(C1)c1ccc(Cl)s1)C(=O)C1CCS(=O)(=O)CC1
Show InChI InChI=1/C17H19ClF2N4O4S2/c18-13-2-1-12(29-13)11-9-23(17-21-15(14(19)20)28-22-17)5-6-24(11)16(25)10-3-7-30(26,27)8-4-10/h1-2,10-11,14H,3-9H2
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Cells expressing either endogenously the GlyT1 transporter like JAR cells (human placental choriocarcinoma cells; e.g. WO 2008/002583) or SK-N-MC cel...


US Patent US9233953 (2016)


BindingDB Entry DOI: 10.7270/Q2Q81BVM
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM201113
PNG
(US9233953, 74)
Show SMILES Fc1ccc(cc1)[C@@H]1CN(CCN1C(=O)C1CCS(=O)(=O)CC1)c1ncc(cn1)C(F)(F)F |r|
Show InChI InChI=1/C21H22F4N4O3S/c22-17-3-1-14(2-4-17)18-13-28(20-26-11-16(12-27-20)21(23,24)25)7-8-29(18)19(30)15-5-9-33(31,32)10-6-15/h1-4,11-12,15,18H,5-10,13H2/t18-/s2
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n/an/a 4n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Cells expressing either endogenously the GlyT1 transporter like JAR cells (human placental choriocarcinoma cells; e.g. WO 2008/002583) or SK-N-MC cel...


US Patent US9233953 (2016)


BindingDB Entry DOI: 10.7270/Q2Q81BVM
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM201136
PNG
(US9233953, 97)
Show SMILES Fc1ccc(s1)C1CN(CCN1C(=O)C1CCS(=O)(=O)CC1)c1ncc(cn1)C1CC1
Show InChI InChI=1/C21H25FN4O3S2/c22-19-4-3-18(30-19)17-13-25(21-23-11-16(12-24-21)14-1-2-14)7-8-26(17)20(27)15-5-9-31(28,29)10-6-15/h3-4,11-12,14-15,17H,1-2,5-10,13H2
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n/an/a 4n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Cells expressing either endogenously the GlyT1 transporter like JAR cells (human placental choriocarcinoma cells; e.g. WO 2008/002583) or SK-N-MC cel...


US Patent US9233953 (2016)


BindingDB Entry DOI: 10.7270/Q2Q81BVM
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM201188
PNG
(US9233953, 150)
Show SMILES FC(F)(F)c1cc(no1)N1CCN(C(C1)c1ccccc1)C(=O)C1CCS(=O)(=O)CC1
Show InChI InChI=1/C20H22F3N3O4S/c21-20(22,23)17-12-18(24-30-17)25-8-9-26(16(13-25)14-4-2-1-3-5-14)19(27)15-6-10-31(28,29)11-7-15/h1-5,12,15-16H,6-11,13H2
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n/an/a 4n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Cells expressing either endogenously the GlyT1 transporter like JAR cells (human placental choriocarcinoma cells; e.g. WO 2008/002583) or SK-N-MC cel...


US Patent US9233953 (2016)


BindingDB Entry DOI: 10.7270/Q2Q81BVM
More data for this
Ligand-Target Pair
Phosphodiesterase 9A (PDE9A2)


(Homo sapiens (Human))
BDBM224784
PNG
(US9328120, 14 (enantiomer 1) | US9328120, 15 (enan...)
Show SMILES FC1(F)CCC(CC1)n1ncc2c1nc([nH]c2=O)C1CCC1c1ncccn1
Show InChI InChI=1/C19H20F2N6O/c20-19(21)6-4-11(5-7-19)27-17-14(10-24-27)18(28)26-16(25-17)13-3-2-12(13)15-22-8-1-9-23-15/h1,8-13H,2-7H2,(H,25,26,28)
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n/an/a 4n/an/an/an/an/a25



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US9328120 (2016)


BindingDB Entry DOI: 10.7270/Q2V123MS
More data for this
Ligand-Target Pair
Phosphodiesterase 9A (PDE9A2)


(Homo sapiens (Human))
BDBM224803
PNG
(US9328120, 33 (enantiomer 1) | US9328120, 34 (enan...)
Show SMILES FC1(F)CCC(CC1)n1ncc2c1nc([nH]c2=O)C1CCC1c1ccccn1
Show InChI InChI=1/C20H21F2N5O/c21-20(22)8-6-12(7-9-20)27-18-15(11-24-27)19(28)26-17(25-18)14-5-4-13(14)16-3-1-2-10-23-16/h1-3,10-14H,4-9H2,(H,25,26,28)
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n/an/a 4n/an/an/an/an/a25



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US9328120 (2016)


BindingDB Entry DOI: 10.7270/Q2V123MS
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM111892
PNG
(US8623901, 220)
Show SMILES COc1cncc(c1)-c1ccccc1Cc1nc2n(ncc2c(=O)[nH]1)C1CCOCC1
Show InChI InChI=1S/C23H23N5O3/c1-30-18-10-16(12-24-13-18)19-5-3-2-4-15(19)11-21-26-22-20(23(29)27-21)14-25-28(22)17-6-8-31-9-7-17/h2-5,10,12-14,17H,6-9,11H2,1H3,(H,26,27,29)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US8623901 (2014)


BindingDB Entry DOI: 10.7270/Q2Z036TP
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM111896
PNG
(US8623901, 223)
Show SMILES O=c1[nH]c(Cc2ccccc2-c2ccc(nc2)N2CCOCC2)nc2n(ncc12)C1CCOCC1
Show InChI InChI=1S/C26H28N6O3/c33-26-22-17-28-32(20-7-11-34-12-8-20)25(22)29-23(30-26)15-18-3-1-2-4-21(18)19-5-6-24(27-16-19)31-9-13-35-14-10-31/h1-6,16-17,20H,7-15H2,(H,29,30,33)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US8623901 (2014)


BindingDB Entry DOI: 10.7270/Q2Z036TP
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM111904
PNG
(US8623901, 230-1)
Show SMILES O=c1[nH]c(Cc2ccccc2-c2cnc(nc2)N2CCOCC2)nc2n(ncc12)C1CCOCC1
Show InChI InChI=1S/C25H27N7O3/c33-24-21-16-28-32(19-5-9-34-10-6-19)23(21)29-22(30-24)13-17-3-1-2-4-20(17)18-14-26-25(27-15-18)31-7-11-35-12-8-31/h1-4,14-16,19H,5-13H2,(H,29,30,33)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US8623901 (2014)


BindingDB Entry DOI: 10.7270/Q2Z036TP
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM111905
PNG
(US8623901, 230-2)
Show SMILES Cn1cc(cn1)-c1ccccc1Cc1nc2n(ncc2c(=O)[nH]1)C1CCOCC1
Show InChI InChI=1S/C21H22N6O2/c1-26-13-15(11-22-26)17-5-3-2-4-14(17)10-19-24-20-18(21(28)25-19)12-23-27(20)16-6-8-29-9-7-16/h2-5,11-13,16H,6-10H2,1H3,(H,24,25,28)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US8623901 (2014)


BindingDB Entry DOI: 10.7270/Q2Z036TP
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM111912
PNG
(US8623901, 240)
Show SMILES O=c1[nH]c(Cc2ccccc2-c2ccccn2)nc2n(ncc12)C1CCOCC1
Show InChI InChI=1S/C22H21N5O2/c28-22-18-14-24-27(16-8-11-29-12-9-16)21(18)25-20(26-22)13-15-5-1-2-6-17(15)19-7-3-4-10-23-19/h1-7,10,14,16H,8-9,11-13H2,(H,25,26,28)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US8623901 (2014)


BindingDB Entry DOI: 10.7270/Q2Z036TP
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM111928
PNG
(US8623901, 256)
Show SMILES Clc1ccc(c(Cc2nc3n(ncc3c(=O)[nH]2)C2CCOCC2)c1)-n1cccn1
Show InChI InChI=1S/C20H19ClN6O2/c21-14-2-3-17(26-7-1-6-22-26)13(10-14)11-18-24-19-16(20(28)25-18)12-23-27(19)15-4-8-29-9-5-15/h1-3,6-7,10,12,15H,4-5,8-9,11H2,(H,24,25,28)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US8623901 (2014)


BindingDB Entry DOI: 10.7270/Q2Z036TP
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM201041
PNG
(US9233953, 2)
Show SMILES Fc1cccc([C@@H]2CN(CCN2C(=O)C2CCS(=O)(=O)CC2)c2ncc(cn2)C(F)(F)F)c1F |r|
Show InChI InChI=1/C21H21F5N4O3S/c22-16-3-1-2-15(18(16)23)17-12-29(20-27-10-14(11-28-20)21(24,25)26)6-7-30(17)19(31)13-4-8-34(32,33)9-5-13/h1-3,10-11,13,17H,4-9,12H2/t17-/s2
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Cells expressing either endogenously the GlyT1 transporter like JAR cells (human placental choriocarcinoma cells; e.g. WO 2008/002583) or SK-N-MC cel...


US Patent US9233953 (2016)


BindingDB Entry DOI: 10.7270/Q2Q81BVM
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM201044
PNG
(US9233953, 5)
Show SMILES Fc1cccc(c1)[C@@H]1CN(CCN1C(=O)C1CCS(=O)(=O)CC1)c1ncc(cn1)C(F)(F)F |r|
Show InChI InChI=1/C21H22F4N4O3S/c22-17-3-1-2-15(10-17)18-13-28(20-26-11-16(12-27-20)21(23,24)25)6-7-29(18)19(30)14-4-8-33(31,32)9-5-14/h1-3,10-12,14,18H,4-9,13H2/t18-/s2
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n/an/a 5n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Cells expressing either endogenously the GlyT1 transporter like JAR cells (human placental choriocarcinoma cells; e.g. WO 2008/002583) or SK-N-MC cel...


US Patent US9233953 (2016)


BindingDB Entry DOI: 10.7270/Q2Q81BVM
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM201052
PNG
(US9233953, 13)
Show SMILES Fc1ccc(C2CN(CCN2C(=O)C2CCS(=O)(=O)CC2)c2ncc(cn2)C(F)(F)F)c(F)c1
Show InChI InChI=1/C21H21F5N4O3S/c22-15-1-2-16(17(23)9-15)18-12-29(20-27-10-14(11-28-20)21(24,25)26)5-6-30(18)19(31)13-3-7-34(32,33)8-4-13/h1-2,9-11,13,18H,3-8,12H2
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n/an/a 5n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Cells expressing either endogenously the GlyT1 transporter like JAR cells (human placental choriocarcinoma cells; e.g. WO 2008/002583) or SK-N-MC cel...


US Patent US9233953 (2016)


BindingDB Entry DOI: 10.7270/Q2Q81BVM
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM201053
PNG
(US9233953, 14)
Show SMILES Fc1ccc([C@@H]2CN(CCN2C(=O)C2CCS(=O)(=O)CC2)c2ncc(cn2)C(F)(F)F)c(F)c1 |r|
Show InChI InChI=1/C21H21F5N4O3S/c22-15-1-2-16(17(23)9-15)18-12-29(20-27-10-14(11-28-20)21(24,25)26)5-6-30(18)19(31)13-3-7-34(32,33)8-4-13/h1-2,9-11,13,18H,3-8,12H2/t18-/s2
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n/an/a 5n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Cells expressing either endogenously the GlyT1 transporter like JAR cells (human placental choriocarcinoma cells; e.g. WO 2008/002583) or SK-N-MC cel...


US Patent US9233953 (2016)


BindingDB Entry DOI: 10.7270/Q2Q81BVM
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM201060
PNG
(US9233953, 21)
Show SMILES Fc1cccc(C2CN(CCN2C(=O)C2CCS(=O)(=O)CC2)c2ccc(cn2)C(F)(F)F)c1F
Show InChI InChI=1/C22H22F5N3O3S/c23-17-3-1-2-16(20(17)24)18-13-29(19-5-4-15(12-28-19)22(25,26)27)8-9-30(18)21(31)14-6-10-34(32,33)11-7-14/h1-5,12,14,18H,6-11,13H2
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
Cells expressing either endogenously the GlyT1 transporter like JAR cells (human placental choriocarcinoma cells; e.g. WO 2008/002583) or SK-N-MC cel...


US Patent US9233953 (2016)


BindingDB Entry DOI: 10.7270/Q2Q81BVM
More data for this
Ligand-Target Pair
Phosphodiesterase 9A (PDE9A2)


(Homo sapiens (Human))
BDBM224772
PNG
(US9328120, 2)
Show SMILES Cc1nc(oc1C)[C@@H]1CC[C@H]1c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1 |r|
Show InChI InChI=1/C19H23N5O3/c1-10-11(2)27-19(21-10)14-4-3-13(14)16-22-17-15(18(25)23-16)9-20-24(17)12-5-7-26-8-6-12/h9,12-14H,3-8H2,1-2H3,(H,22,23,25)/t13-,14-/s2
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n/an/a 5n/an/an/an/an/a25



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US9328120 (2016)


BindingDB Entry DOI: 10.7270/Q2V123MS
More data for this
Ligand-Target Pair
Phosphodiesterase 9A (PDE9A2)


(Homo sapiens (Human))
BDBM224786
PNG
(US9328120, 16)
Show SMILES Cc1cnc(nc1)[C@H]1CC[C@@H]1c1nc2n(ncc2c(=O)[nH]1)C1CCC(F)(F)CC1 |r|
Show InChI InChI=1/C20H22F2N6O/c1-11-8-23-16(24-9-11)13-2-3-14(13)17-26-18-15(19(29)27-17)10-25-28(18)12-4-6-20(21,22)7-5-12/h8-10,12-14H,2-7H2,1H3,(H,26,27,29)/t13-,14-/s2
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US9328120 (2016)


BindingDB Entry DOI: 10.7270/Q2V123MS
More data for this
Ligand-Target Pair
Phosphodiesterase 9A (PDE9A2)


(Homo sapiens (Human))
BDBM224788
PNG
(US9328120, 18 (enantiomer 1))
Show SMILES Cc1nnc(s1)[C@H]1CC[C@@H]1c1nc2n(ncc2c(=O)[nH]1)C1CCC(F)(F)CC1 |r|
Show InChI InChI=1/C18H20F2N6OS/c1-9-24-25-17(28-9)12-3-2-11(12)14-22-15-13(16(27)23-14)8-21-26(15)10-4-6-18(19,20)7-5-10/h8,10-12H,2-7H2,1H3,(H,22,23,27)/t11-,12-/s2
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US9328120 (2016)


BindingDB Entry DOI: 10.7270/Q2V123MS
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM111894
PNG
(US8623901, 221)
Show SMILES O=c1[nH]c(Cc2ccccc2-c2ccc(nc2)C#N)nc2n(ncc12)C1CCOCC1
Show InChI InChI=1S/C23H20N6O2/c24-12-17-6-5-16(13-25-17)19-4-2-1-3-15(19)11-21-27-22-20(23(30)28-21)14-26-29(22)18-7-9-31-10-8-18/h1-6,13-14,18H,7-11H2,(H,27,28,30)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US8623901 (2014)


BindingDB Entry DOI: 10.7270/Q2Z036TP
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM111898
PNG
(US8623901, 225)
Show SMILES COc1cc(ccn1)-c1ccccc1Cc1nc2n(ncc2c(=O)[nH]1)C1CCOCC1
Show InChI InChI=1S/C23H23N5O3/c1-30-21-13-16(6-9-24-21)18-5-3-2-4-15(18)12-20-26-22-19(23(29)27-20)14-25-28(22)17-7-10-31-11-8-17/h2-6,9,13-14,17H,7-8,10-12H2,1H3,(H,26,27,29)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US8623901 (2014)


BindingDB Entry DOI: 10.7270/Q2Z036TP
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM111901
PNG
(US8623901, 228)
Show SMILES Fc1cc(ccn1)-c1ccccc1Cc1nc2n(ncc2c(=O)[nH]1)C1CCOCC1
Show InChI InChI=1S/C22H20FN5O2/c23-19-11-15(5-8-24-19)17-4-2-1-3-14(17)12-20-26-21-18(22(29)27-20)13-25-28(21)16-6-9-30-10-7-16/h1-5,8,11,13,16H,6-7,9-10,12H2,(H,26,27,29)
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Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US8623901 (2014)


BindingDB Entry DOI: 10.7270/Q2Z036TP
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM111907
PNG
(US8623901, 230-5)
Show SMILES O=c1[nH]c(Cc2ccccc2-c2cc[nH]n2)nc2n(ncc12)C1CCOCC1
Show InChI InChI=1S/C20H20N6O2/c27-20-16-12-22-26(14-6-9-28-10-7-14)19(16)23-18(24-20)11-13-3-1-2-4-15(13)17-5-8-21-25-17/h1-5,8,12,14H,6-7,9-11H2,(H,21,25)(H,23,24,27)
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n/an/a 6n/an/an/an/a7.50



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US8623901 (2014)


BindingDB Entry DOI: 10.7270/Q2Z036TP
More data for this
Ligand-Target Pair
Phosphodiesterase 9A


(Homo sapiens (Human))
BDBM111913
PNG
(US8623901, 241)
Show SMILES Fc1ccc(nc1)-c1ccccc1Cc1nc2n(ncc2c(=O)[nH]1)C1CCOCC1
Show InChI InChI=1S/C22H20FN5O2/c23-15-5-6-19(24-12-15)17-4-2-1-3-14(17)11-20-26-21-18(22(29)27-20)13-25-28(21)16-7-9-30-10-8-16/h1-6,12-13,16H,7-11H2,(H,26,27,29)
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UniChem
US Patent
n/an/a 6n/an/an/an/a7.50



Boehringer Ingelheim International GmbH

US Patent


Assay Description
The PDE9A2 enzymatic activity assay was run as scintillation proximity assay (SPA), in general according to the protocol of the manufacturer (GE Heal...


US Patent US8623901 (2014)


BindingDB Entry DOI: 10.7270/Q2Z036TP
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM201050
PNG
(US9233953, 11)
Show SMILES Fc1ccc(cc1F)[C@@H]1CN(CCN1C(=O)C1CCS(=O)(=O)CC1)c1ncc(cn1)C(F)(F)F |r|
Show InChI InChI=1/C21H21F5N4O3S/c22-16-2-1-14(9-17(16)23)18-12-29(20-27-10-15(11-28-20)21(24,25)26)5-6-30(18)19(31)13-3-7-34(32,33)8-4-13/h1-2,9-11,13,18H,3-8,12H2/t18-/s2
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UniChem
US Patent
n/an/a 6n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Cells expressing either endogenously the GlyT1 transporter like JAR cells (human placental choriocarcinoma cells; e.g. WO 2008/002583) or SK-N-MC cel...


US Patent US9233953 (2016)


BindingDB Entry DOI: 10.7270/Q2Q81BVM
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM201099
PNG
(US9233953, 60)
Show SMILES Fc1ccc(cc1)[C@@H]1CN(CCN1C(=O)C1CCS(=O)(=O)CC1)c1cnc(cn1)C(F)(F)F |r|
Show InChI InChI=1/C21H22F4N4O3S/c22-16-3-1-14(2-4-16)17-13-28(19-12-26-18(11-27-19)21(23,24)25)7-8-29(17)20(30)15-5-9-33(31,32)10-6-15/h1-4,11-12,15,17H,5-10,13H2/t17-/s2
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UniChem
US Patent
n/an/a 6n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Cells expressing either endogenously the GlyT1 transporter like JAR cells (human placental choriocarcinoma cells; e.g. WO 2008/002583) or SK-N-MC cel...


US Patent US9233953 (2016)


BindingDB Entry DOI: 10.7270/Q2Q81BVM
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM201116
PNG
(US9233953, 77)
Show SMILES Fc1ccc(s1)C1CN(CCN1C(=O)C1CCS(=O)(=O)CC1)c1cc(on1)C(F)(F)F
Show InChI InChI=1/C18H19F4N3O4S2/c19-15-2-1-13(30-15)12-10-24(16-9-14(29-23-16)18(20,21)22)5-6-25(12)17(26)11-3-7-31(27,28)8-4-11/h1-2,9,11-12H,3-8,10H2
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UniChem
US Patent
n/an/a 6n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Cells expressing either endogenously the GlyT1 transporter like JAR cells (human placental choriocarcinoma cells; e.g. WO 2008/002583) or SK-N-MC cel...


US Patent US9233953 (2016)


BindingDB Entry DOI: 10.7270/Q2Q81BVM
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM201118
PNG
(US9233953, 79)
Show SMILES FC(F)(F)c1cc(no1)N1CCN(C(C1)c1ccc(Cl)s1)C(=O)C1CCS(=O)(=O)CC1
Show InChI InChI=1/C18H19ClF3N3O4S2/c19-15-2-1-13(30-15)12-10-24(16-9-14(29-23-16)18(20,21)22)5-6-25(12)17(26)11-3-7-31(27,28)8-4-11/h1-2,9,11-12H,3-8,10H2
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UniChem
US Patent
n/an/a 6n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Cells expressing either endogenously the GlyT1 transporter like JAR cells (human placental choriocarcinoma cells; e.g. WO 2008/002583) or SK-N-MC cel...


US Patent US9233953 (2016)


BindingDB Entry DOI: 10.7270/Q2Q81BVM
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM201133
PNG
(US9233953, 94)
Show SMILES Fc1ccccc1C1CN(CCN1C(=O)C1CCS(=O)(=O)CC1)c1ncc(cn1)C1CC1
Show InChI InChI=1/C23H27FN4O3S/c24-20-4-2-1-3-19(20)21-15-27(23-25-13-18(14-26-23)16-5-6-16)9-10-28(21)22(29)17-7-11-32(30,31)12-8-17/h1-4,13-14,16-17,21H,5-12,15H2
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US Patent
n/an/a 6n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Cells expressing either endogenously the GlyT1 transporter like JAR cells (human placental choriocarcinoma cells; e.g. WO 2008/002583) or SK-N-MC cel...


US Patent US9233953 (2016)


BindingDB Entry DOI: 10.7270/Q2Q81BVM
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM201140
PNG
(US9233953, 101)
Show SMILES Fc1ccc(cc1)C1CN(CCN1C(=O)C1CCS(=O)(=O)CC1)c1ncc(cn1)C1CC1
Show InChI InChI=1/C23H27FN4O3S/c24-20-5-3-17(4-6-20)21-15-27(23-25-13-19(14-26-23)16-1-2-16)9-10-28(21)22(29)18-7-11-32(30,31)12-8-18/h3-6,13-14,16,18,21H,1-2,7-12,15H2
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UniChem
US Patent
n/an/a 6n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Cells expressing either endogenously the GlyT1 transporter like JAR cells (human placental choriocarcinoma cells; e.g. WO 2008/002583) or SK-N-MC cel...


US Patent US9233953 (2016)


BindingDB Entry DOI: 10.7270/Q2Q81BVM
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM201163
PNG
(US9233953, 123)
Show SMILES Clc1ccc(cc1)N1CCN(C(C1)c1cccs1)C(=O)C1CCS(=O)(=O)CC1
Show InChI InChI=1/C20H23ClN2O3S2/c21-16-3-5-17(6-4-16)22-9-10-23(18(14-22)19-2-1-11-27-19)20(24)15-7-12-28(25,26)13-8-15/h1-6,11,15,18H,7-10,12-14H2
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US Patent
n/an/a 6n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Cells expressing either endogenously the GlyT1 transporter like JAR cells (human placental choriocarcinoma cells; e.g. WO 2008/002583) or SK-N-MC cel...


US Patent US9233953 (2016)


BindingDB Entry DOI: 10.7270/Q2Q81BVM
More data for this
Ligand-Target Pair
Glycine transporter 1


(Homo sapiens (Human))
BDBM201196
PNG
(US9233953, 158)
Show SMILES Cc1ccc(s1)C1CN(CCN1C(=O)C1CCS(=O)(=O)CC1)c1ccc(cn1)C(F)(F)F
Show InChI InChI=1/C21H24F3N3O3S2/c1-14-2-4-18(31-14)17-13-26(19-5-3-16(12-25-19)21(22,23)24)8-9-27(17)20(28)15-6-10-32(29,30)11-7-15/h2-5,12,15,17H,6-11,13H2,1H3
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UniChem
US Patent
n/an/a 6n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Cells expressing either endogenously the GlyT1 transporter like JAR cells (human placental choriocarcinoma cells; e.g. WO 2008/002583) or SK-N-MC cel...


US Patent US9233953 (2016)


BindingDB Entry DOI: 10.7270/Q2Q81BVM
More data for this
Ligand-Target Pair
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