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Compile Data Set for Download or QSAR

Found 1612 hits with Last Name = 'kilburn' and Initial = 'jp'   
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
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM173706
PNG
(US9102591, (+)2-chloro-N-[3-[1-(trifluoromethyl)cy...)
Show SMILES FC(F)(F)c1ccc(cn1)C(CNC(=O)c1ccccc1Cl)CC1(CC1)C(F)(F)F
Show InChI InChI=1/C20H17ClF6N2O/c21-15-4-2-1-3-14(15)17(30)29-11-13(9-18(7-8-18)20(25,26)27)12-5-6-16(28-10-12)19(22,23)24/h1-6,10,13H,7-9,11H2,(H,29,30)
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n/an/a 0.0900n/an/an/an/a7.425



H. Lundbeck A/S

US Patent


Assay Description
Fluorescent Imaging Plate Reader (FLIPR) assay: Briefly, 293-human or mouse P2X7 stable cells were incubated in sucrose buffer, pH 7.4 [KCl (5 mM), N...


US Patent US9102591 (2015)


BindingDB Entry DOI: 10.7270/Q2028Q92
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM173706
PNG
(US9102591, (+)2-chloro-N-[3-[1-(trifluoromethyl)cy...)
Show SMILES FC(F)(F)c1ccc(cn1)C(CNC(=O)c1ccccc1Cl)CC1(CC1)C(F)(F)F
Show InChI InChI=1/C20H17ClF6N2O/c21-15-4-2-1-3-14(15)17(30)29-11-13(9-18(7-8-18)20(25,26)27)12-5-6-16(28-10-12)19(22,23)24/h1-6,10,13H,7-9,11H2,(H,29,30)
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H. Lundbeck A/S

US Patent




US Patent US9649308 (2017)


Article DOI: 10.1016/j.bmcl.2006.10.057
BindingDB Entry DOI: 10.7270/Q2BG2R29
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM127925
PNG
(US8796304, 2-[2-(5,8-Dimethyl-[1,2,4]triazolo[1,5-...)
Show SMILES Cc1cnc(C)c2nc(CCc3cn4Cc5cc(F)ccc5-c4n3)nn12
Show InChI InChI=1S/C19H17FN6/c1-11-8-21-12(2)18-23-17(24-26(11)18)6-4-15-10-25-9-13-7-14(20)3-5-16(13)19(25)22-15/h3,5,7-8,10H,4,6,9H2,1-2H3
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n/an/a 0.180n/an/an/an/an/a25



H. Lundbeck A/S

US Patent


Assay Description
A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme...


US Patent US8796304 (2014)


BindingDB Entry DOI: 10.7270/Q2FN14WW
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM127925
PNG
(US8796304, 2-[2-(5,8-Dimethyl-[1,2,4]triazolo[1,5-...)
Show SMILES Cc1cnc(C)c2nc(CCc3cn4Cc5cc(F)ccc5-c4n3)nn12
Show InChI InChI=1S/C19H17FN6/c1-11-8-21-12(2)18-23-17(24-26(11)18)6-4-15-10-25-9-13-7-14(20)3-5-16(13)19(25)22-15/h3,5,7-8,10H,4,6,9H2,1-2H3
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n/an/a 0.180n/an/an/an/an/a25



H. Lundbeck A/S

US Patent


Assay Description
The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (sufficient to convert 20-25% of the cyclic nucleotide s...


US Patent US9062060 (2015)


BindingDB Entry DOI: 10.7270/Q25719S0
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM142416
PNG
(US8927738, 2-[2-(2-Furan-3-yl-1H-imidazol-4-yl)-et...)
Show SMILES Cc1cnc(C)c2nc(CCc3c[nH]c(n3)-c3ccoc3)nn12
Show InChI InChI=1S/C16H16N6O/c1-10-7-17-11(2)16-20-14(21-22(10)16)4-3-13-8-18-15(19-13)12-5-6-23-9-12/h5-9H,3-4H2,1-2H3,(H,18,19)
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n/an/a 0.270n/an/an/an/an/a25



H. Lundbeck A/S

US Patent


Assay Description
A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme...


US Patent US8927738 (2015)


BindingDB Entry DOI: 10.7270/Q2183571
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM173649
PNG
(US9102591, 2,3-dichloro-N-[[4,4-difluoro-1-(6-fluo...)
Show SMILES Fc1ccc(cn1)C1(CNC(=O)c2cccc(Cl)c2Cl)CCC(F)(F)CC1
Show InChI InChI=1S/C19H17Cl2F3N2O/c20-14-3-1-2-13(16(14)21)17(27)26-11-18(6-8-19(23,24)9-7-18)12-4-5-15(22)25-10-12/h1-5,10H,6-9,11H2,(H,26,27)
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n/an/a 0.280n/an/an/an/an/an/a



H. Lundbeck A/S

US Patent




US Patent US9649308 (2017)


Article DOI: 10.1016/j.bmcl.2006.10.057
BindingDB Entry DOI: 10.7270/Q2BG2R29
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM173649
PNG
(US9102591, 2,3-dichloro-N-[[4,4-difluoro-1-(6-fluo...)
Show SMILES Fc1ccc(cn1)C1(CNC(=O)c2cccc(Cl)c2Cl)CCC(F)(F)CC1
Show InChI InChI=1S/C19H17Cl2F3N2O/c20-14-3-1-2-13(16(14)21)17(27)26-11-18(6-8-19(23,24)9-7-18)12-4-5-15(22)25-10-12/h1-5,10H,6-9,11H2,(H,26,27)
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H. Lundbeck A/S

US Patent




US Patent US9649308 (2017)


Article DOI: 10.1016/j.bmcl.2006.10.057
BindingDB Entry DOI: 10.7270/Q2BG2R29
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM173649
PNG
(US9102591, 2,3-dichloro-N-[[4,4-difluoro-1-(6-fluo...)
Show SMILES Fc1ccc(cn1)C1(CNC(=O)c2cccc(Cl)c2Cl)CCC(F)(F)CC1
Show InChI InChI=1S/C19H17Cl2F3N2O/c20-14-3-1-2-13(16(14)21)17(27)26-11-18(6-8-19(23,24)9-7-18)12-4-5-15(22)25-10-12/h1-5,10H,6-9,11H2,(H,26,27)
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n/an/a 0.280n/an/an/an/a7.425



H. Lundbeck A/S

US Patent


Assay Description
Fluorescent Imaging Plate Reader (FLIPR) assay: Briefly, 293-human or mouse P2X7 stable cells were incubated in sucrose buffer, pH 7.4 [KCl (5 mM), N...


US Patent US9102591 (2015)


BindingDB Entry DOI: 10.7270/Q2028Q92
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM127929
PNG
(US8796304, 2-[2-(5,8-Dimethyl-[1,2,4]triazolo[1,5-...)
Show SMILES COc1ccc-2c(Cn3cc(CCc4nc5c(C)ncc(C)n5n4)nc-23)c1
Show InChI InChI=1S/C20H20N6O/c1-12-9-21-13(2)19-23-18(24-26(12)19)7-4-15-11-25-10-14-8-16(27-3)5-6-17(14)20(25)22-15/h5-6,8-9,11H,4,7,10H2,1-3H3
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n/an/a 0.290n/an/an/an/an/a25



H. Lundbeck A/S

US Patent


Assay Description
A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme...


US Patent US8796304 (2014)


BindingDB Entry DOI: 10.7270/Q2FN14WW
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM127929
PNG
(US8796304, 2-[2-(5,8-Dimethyl-[1,2,4]triazolo[1,5-...)
Show SMILES COc1ccc-2c(Cn3cc(CCc4nc5c(C)ncc(C)n5n4)nc-23)c1
Show InChI InChI=1S/C20H20N6O/c1-12-9-21-13(2)19-23-18(24-26(12)19)7-4-15-11-25-10-14-8-16(27-3)5-6-17(14)20(25)22-15/h5-6,8-9,11H,4,7,10H2,1-3H3
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n/an/a 0.290n/an/an/an/an/a25



H. Lundbeck A/S

US Patent


Assay Description
The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (sufficient to convert 20-25% of the cyclic nucleotide s...


US Patent US9062060 (2015)


BindingDB Entry DOI: 10.7270/Q25719S0
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM173675
PNG
(US9102591, (+)2,3-dichloro-N-[3-cyclopropyl-2-[6-(...)
Show SMILES FC(F)(F)c1ccc(cn1)C(CNC(=O)c1cccc(Cl)c1Cl)CC1CC1
Show InChI InChI=1/C19H17Cl2F3N2O/c20-15-3-1-2-14(17(15)21)18(27)26-10-13(8-11-4-5-11)12-6-7-16(25-9-12)19(22,23)24/h1-3,6-7,9,11,13H,4-5,8,10H2,(H,26,27)
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H. Lundbeck A/S

US Patent




US Patent US9649308 (2017)


Article DOI: 10.1016/j.bmcl.2006.10.057
BindingDB Entry DOI: 10.7270/Q2BG2R29
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM173675
PNG
(US9102591, (+)2,3-dichloro-N-[3-cyclopropyl-2-[6-(...)
Show SMILES FC(F)(F)c1ccc(cn1)C(CNC(=O)c1cccc(Cl)c1Cl)CC1CC1
Show InChI InChI=1/C19H17Cl2F3N2O/c20-15-3-1-2-14(17(15)21)18(27)26-10-13(8-11-4-5-11)12-6-7-16(25-9-12)19(22,23)24/h1-3,6-7,9,11,13H,4-5,8,10H2,(H,26,27)
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n/an/a 0.310n/an/an/an/a7.425



H. Lundbeck A/S

US Patent


Assay Description
Fluorescent Imaging Plate Reader (FLIPR) assay: Briefly, 293-human or mouse P2X7 stable cells were incubated in sucrose buffer, pH 7.4 [KCl (5 mM), N...


US Patent US9102591 (2015)


BindingDB Entry DOI: 10.7270/Q2028Q92
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50398017
PNG
(CHEMBL2180411 | US9018217, 5,8-Dimethyl-2-[2-(1-me...)
Show SMILES Cc1ccc(C)n2nc(CCc3nc(cn3C)-c3ccccc3)nc12
Show InChI InChI=1S/C20H21N5/c1-14-9-10-15(2)25-20(14)22-18(23-25)11-12-19-21-17(13-24(19)3)16-7-5-4-6-8-16/h4-10,13H,11-12H2,1-3H3
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n/an/a 0.320n/an/an/an/an/an/a



H. Lundbeck A/S

US Patent




US Patent US9592230 (2017)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2CV4KSH
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50398017
PNG
(CHEMBL2180411 | US9018217, 5,8-Dimethyl-2-[2-(1-me...)
Show SMILES Cc1ccc(C)n2nc(CCc3nc(cn3C)-c3ccccc3)nc12
Show InChI InChI=1S/C20H21N5/c1-14-9-10-15(2)25-20(14)22-18(23-25)11-12-19-21-17(13-24(19)3)16-7-5-4-6-8-16/h4-10,13H,11-12H2,1-3H3
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H. Lundbeck A/S

US Patent


Assay Description
A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme...


US Patent US9018217 (2015)


BindingDB Entry DOI: 10.7270/Q2KW5DS1
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM242031
PNG
(US9415055, 2,3-Dichloro-N-[2-(4,4-difluoro-piperid...)
Show SMILES Fc1ccc(cc1)C(CNC(=O)c1cccc(Cl)c1Cl)N1CCC(F)(F)CC1
Show InChI InChI=1/C20H19Cl2F3N2O/c21-16-3-1-2-15(18(16)22)19(28)26-12-17(13-4-6-14(23)7-5-13)27-10-8-20(24,25)9-11-27/h1-7,17H,8-12H2,(H,26,28)
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H. Lundbeck A/S

US Patent




US Patent US9593105 (2017)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2R49STH
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM173175
PNG
(US9096589, 8-Methoxy-5-methyl-2-{2-[1-(2-morpholin...)
Show SMILES COc1ccc(C)n2nc(CCc3nc(cn3CCN3CCOCC3)-c3cccs3)nc12
Show InChI InChI=1S/C23H28N6O2S/c1-17-5-6-19(30-2)23-25-21(26-29(17)23)7-8-22-24-18(20-4-3-15-32-20)16-28(22)10-9-27-11-13-31-14-12-27/h3-6,15-16H,7-14H2,1-2H3
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H. Lundbeck A/S

US Patent


Assay Description
A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme...


US Patent US9096589 (2015)


BindingDB Entry DOI: 10.7270/Q25Q4TTM
More data for this
Ligand-Target Pair
PED10A


(Homo sapiens (Human))
BDBM164395
PNG
(US9669029, 98 8-Methoxy-5-methyl-2-{2-[1-(2-morpho...)
Show SMILES COC1=CC=C(C)N2N=C(CCc3nc(cn3CCN3CCOCC3)-c3cccs3)NC12 |t:2,4,8|
Show InChI InChI=1/C23H30N6O2S/c1-17-5-6-19(30-2)23-25-21(26-29(17)23)7-8-22-24-18(20-4-3-15-32-20)16-28(22)10-9-27-11-13-31-14-12-27/h3-6,15-16,23H,7-14H2,1-2H3,(H,25,26)
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TBA

US Patent


Assay Description
The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (sufficient to convert 20-25% of the cyclic nucleotide s...


US Patent US9669029 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2M4J
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM242031
PNG
(US9415055, 2,3-Dichloro-N-[2-(4,4-difluoro-piperid...)
Show SMILES Fc1ccc(cc1)C(CNC(=O)c1cccc(Cl)c1Cl)N1CCC(F)(F)CC1
Show InChI InChI=1/C20H19Cl2F3N2O/c21-16-3-1-2-15(18(16)22)19(28)26-12-17(13-4-6-14(23)7-5-13)27-10-8-20(24,25)9-11-27/h1-7,17H,8-12H2,(H,26,28)
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n/an/a 0.330n/an/an/an/a7.437



H. Lundbeck A/S

US Patent


Assay Description
Briefly, 293-human or mouse P2X7 stable cells were incubated in sucrose buffer, pH 7.4 [KCl (5 mM), NaH2PO42H2O (9.6 mM), HEPES (25 mM), sucrose (280...


US Patent US9415055 (2016)


BindingDB Entry DOI: 10.7270/Q2NC604C
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM142410
PNG
(US8927738, 5,8-Dimethyl-2-[2-(2-thiophen-2-yl-1H-i...)
Show SMILES Cc1ccc(C)n2nc(CCc3c[nH]c(n3)-c3cccs3)nc12
Show InChI InChI=1S/C17H17N5S/c1-11-5-6-12(2)22-17(11)20-15(21-22)8-7-13-10-18-16(19-13)14-4-3-9-23-14/h3-6,9-10H,7-8H2,1-2H3,(H,18,19)
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n/an/a 0.340n/an/an/an/an/a25



H. Lundbeck A/S

US Patent


Assay Description
A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme...


US Patent US8927738 (2015)


BindingDB Entry DOI: 10.7270/Q2183571
More data for this
Ligand-Target Pair
PED10A


(Homo sapiens (Human))
BDBM164399
PNG
(US9669029, 102 5,8-Dimethyl-2-[2-(1-methyl-4-thiop...)
Show SMILES CC1=CN=C(C)C2NC(CCc3nc(cn3C)-c3ccco3)=NN12 |c:23,t:1,3|
Show InChI InChI=1/C17H20N6O/c1-11-9-18-12(2)17-20-15(21-23(11)17)6-7-16-19-13(10-22(16)3)14-5-4-8-24-14/h4-5,8-10,17H,6-7H2,1-3H3,(H,20,21)
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TBA

US Patent


Assay Description
The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (sufficient to convert 20-25% of the cyclic nucleotide s...


US Patent US9669029 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2M4J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM173179
PNG
(US9096589, 5,8-Dimethyl-2-[2-(1-methyl-4-thiophen-...)
Show SMILES Cc1cnc(C)c2nc(CCc3nc(cn3C)-c3cccs3)nn12
Show InChI InChI=1S/C17H18N6S/c1-11-9-18-12(2)17-20-15(21-23(11)17)6-7-16-19-13(10-22(16)3)14-5-4-8-24-14/h4-5,8-10H,6-7H2,1-3H3
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n/an/a 0.390n/an/an/an/an/a25



H. Lundbeck A/S

US Patent


Assay Description
A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme...


US Patent US9096589 (2015)


BindingDB Entry DOI: 10.7270/Q25Q4TTM
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM127920
PNG
(US8796304, 2-[2-(5,8-Bis(trideuteromethyl)-[1,2,4]...)
Show SMILES Cc1cnc(C)c2nc(CCc3cn4Cc5ccccc5-c4n3)nn12
Show InChI InChI=1S/C19H18N6/c1-12-9-20-13(2)18-22-17(23-25(12)18)8-7-15-11-24-10-14-5-3-4-6-16(14)19(24)21-15/h3-6,9,11H,7-8,10H2,1-2H3
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n/an/a 0.400n/an/an/an/an/a25



H. Lundbeck A/S

US Patent


Assay Description
A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme...


US Patent US8796304 (2014)


BindingDB Entry DOI: 10.7270/Q2FN14WW
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM127920
PNG
(US8796304, 2-[2-(5,8-Bis(trideuteromethyl)-[1,2,4]...)
Show SMILES Cc1cnc(C)c2nc(CCc3cn4Cc5ccccc5-c4n3)nn12
Show InChI InChI=1S/C19H18N6/c1-12-9-20-13(2)18-22-17(23-25(12)18)8-7-15-11-24-10-14-5-3-4-6-16(14)19(24)21-15/h3-6,9,11H,7-8,10H2,1-2H3
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H. Lundbeck A/S

US Patent


Assay Description
A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme...


US Patent US8796304 (2014)


BindingDB Entry DOI: 10.7270/Q2FN14WW
More data for this
Ligand-Target Pair
PED10A


(Homo sapiens (Human))
BDBM164544
PNG
(US9669029, 115 5,8-Dimethyl-2-[2-(1-methyl-4-thiaz...)
Show SMILES CC1=CC=C(C)N2N=C(CCc3nc(cn3C)-c3cscn3)NC12 |t:1,3,7|
Show InChI InChI=1/C17H20N6S/c1-11-4-5-12(2)23-17(11)20-15(21-23)6-7-16-19-13(8-22(16)3)14-9-24-10-18-14/h4-5,8-10,17H,6-7H2,1-3H3,(H,20,21)
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n/an/a 0.400n/an/an/an/an/a25



TBA

US Patent


Assay Description
The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (sufficient to convert 20-25% of the cyclic nucleotide s...


US Patent US9669029 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2M4J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM142414
PNG
(US8927738, 5,8-Dimethyl-2-[2-(2-thiophen-2-yl-1H-i...)
Show SMILES Cc1cnc(C)c2nc(CCc3c[nH]c(n3)-c3cccs3)nn12
Show InChI InChI=1S/C16H16N6S/c1-10-8-17-11(2)16-20-14(21-22(10)16)6-5-12-9-18-15(19-12)13-4-3-7-23-13/h3-4,7-9H,5-6H2,1-2H3,(H,18,19)
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n/an/a 0.400n/an/an/an/an/a25



H. Lundbeck A/S

US Patent


Assay Description
A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme...


US Patent US8927738 (2015)


BindingDB Entry DOI: 10.7270/Q2183571
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM173191
PNG
(US9096589, 5,8-Dimethyl-2-[2-(1-methyl-4-thiazol-4...)
Show SMILES Cc1ccc(C)n2nc(CCc3nc(cn3C)-c3cscn3)nc12
Show InChI InChI=1S/C17H18N6S/c1-11-4-5-12(2)23-17(11)20-15(21-23)6-7-16-19-13(8-22(16)3)14-9-24-10-18-14/h4-5,8-10H,6-7H2,1-3H3
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H. Lundbeck A/S

US Patent


Assay Description
A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme...


US Patent US9096589 (2015)


BindingDB Entry DOI: 10.7270/Q25Q4TTM
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM173192
PNG
(US9096589, 5,8-Dimethyl-2-[2-(1-methyl-4-pyrimidin...)
Show SMILES Cc1cnc(C)c2nc(CCc3nc(cn3C)-c3cncnc3)nn12
Show InChI InChI=1S/C17H18N8/c1-11-6-20-12(2)17-22-15(23-25(11)17)4-5-16-21-14(9-24(16)3)13-7-18-10-19-8-13/h6-10H,4-5H2,1-3H3
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H. Lundbeck A/S

US Patent


Assay Description
A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme...


US Patent US9096589 (2015)


BindingDB Entry DOI: 10.7270/Q25Q4TTM
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM127934
PNG
(US8796304, 2-[2-(5,8-Dimethyl-[1,2,4]triazolo[1,5-...)
Show SMILES COc1cccc-2c1Cn1cc(CCc3nc4c(C)ncc(C)n4n3)nc-21
Show InChI InChI=1S/C20H20N6O/c1-12-9-21-13(2)19-23-18(24-26(12)19)8-7-14-10-25-11-16-15(20(25)22-14)5-4-6-17(16)27-3/h4-6,9-10H,7-8,11H2,1-3H3
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n/an/a 0.440n/an/an/an/an/a25



H. Lundbeck A/S

US Patent


Assay Description
The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (sufficient to convert 20-25% of the cyclic nucleotide s...


US Patent US9062060 (2015)


BindingDB Entry DOI: 10.7270/Q25719S0
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM127934
PNG
(US8796304, 2-[2-(5,8-Dimethyl-[1,2,4]triazolo[1,5-...)
Show SMILES COc1cccc-2c1Cn1cc(CCc3nc4c(C)ncc(C)n4n3)nc-21
Show InChI InChI=1S/C20H20N6O/c1-12-9-21-13(2)19-23-18(24-26(12)19)8-7-14-10-25-11-16-15(20(25)22-14)5-4-6-17(16)27-3/h4-6,9-10H,7-8,11H2,1-3H3
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n/an/a 0.440n/an/an/an/an/a25



H. Lundbeck A/S

US Patent


Assay Description
A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme...


US Patent US8796304 (2014)


BindingDB Entry DOI: 10.7270/Q2FN14WW
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM127936
PNG
(US8796304, 2-[2-(5,8-Dimethyl-[1,2,4]triazolo[1,5-...)
Show SMILES COc1cccc2Cn3cc(CCc4nc5c(C)ncc(C)n5n4)nc3-c12
Show InChI InChI=1S/C20H20N6O/c1-12-9-21-13(2)19-23-17(24-26(12)19)8-7-15-11-25-10-14-5-4-6-16(27-3)18(14)20(25)22-15/h4-6,9,11H,7-8,10H2,1-3H3
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n/an/a 0.440n/an/an/an/an/a25



H. Lundbeck A/S

US Patent


Assay Description
A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme...


US Patent US8796304 (2014)


BindingDB Entry DOI: 10.7270/Q2FN14WW
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM127936
PNG
(US8796304, 2-[2-(5,8-Dimethyl-[1,2,4]triazolo[1,5-...)
Show SMILES COc1cccc2Cn3cc(CCc4nc5c(C)ncc(C)n5n4)nc3-c12
Show InChI InChI=1S/C20H20N6O/c1-12-9-21-13(2)19-23-17(24-26(12)19)8-7-15-11-25-10-14-5-4-6-16(27-3)18(14)20(25)22-15/h4-6,9,11H,7-8,10H2,1-3H3
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n/an/a 0.440n/an/an/an/an/a25



H. Lundbeck A/S

US Patent


Assay Description
The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (sufficient to convert 20-25% of the cyclic nucleotide s...


US Patent US9062060 (2015)


BindingDB Entry DOI: 10.7270/Q25719S0
More data for this
Ligand-Target Pair
PED10A


(Homo sapiens (Human))
BDBM164545
PNG
(US9669029, 116 5,8-Dimethyl-2-[2-(1-methyl-4-pyrim...)
Show SMILES CC1=CN=C(C)C2NC(CCc3nc(cn3C)-c3cncnc3)=NN12 |c:24,t:1,3|
Show InChI InChI=1/C17H20N8/c1-11-6-20-12(2)17-22-15(23-25(11)17)4-5-16-21-14(9-24(16)3)13-7-18-10-19-8-13/h6-10,17H,4-5H2,1-3H3,(H,22,23)
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TBA

US Patent


Assay Description
The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (sufficient to convert 20-25% of the cyclic nucleotide s...


US Patent US9669029 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2M4J
More data for this
Ligand-Target Pair
PED10A


(Homo sapiens (Human))
BDBM164549
PNG
(US9669029, 117 5,8-Dimethyl-2-[2-(1-methyl-4-pyraz...)
Show SMILES CC1=CN=C(C)C2NC(CCc3nc(cn3C)-c3cnccn3)=NN12 |c:24,t:1,3|
Show InChI InChI=1/C17H20N8/c1-11-8-20-12(2)17-22-15(23-25(11)17)4-5-16-21-14(10-24(16)3)13-9-18-6-7-19-13/h6-10,17H,4-5H2,1-3H3,(H,22,23)
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n/an/a 0.520n/an/an/an/an/a25



TBA

US Patent


Assay Description
The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (sufficient to convert 20-25% of the cyclic nucleotide s...


US Patent US9669029 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2M4J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM173193
PNG
(US9096589, 5,8-Dimethyl-2-[2-(1-methyl-4-pyrazin-2...)
Show SMILES Cc1cnc(C)c2nc(CCc3nc(cn3C)-c3cnccn3)nn12
Show InChI InChI=1S/C17H18N8/c1-11-8-20-12(2)17-22-15(23-25(11)17)4-5-16-21-14(10-24(16)3)13-9-18-6-7-19-13/h6-10H,4-5H2,1-3H3
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H. Lundbeck A/S

US Patent


Assay Description
A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme...


US Patent US9096589 (2015)


BindingDB Entry DOI: 10.7270/Q25Q4TTM
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM242026
PNG
(US9415055, 2-Chloro-N-[(S)-2-(4-chloro-phenyl)-2-m...)
Show SMILES Cc1cccc(C(=O)NC[C@@H](N2CCOCC2)c2ccc(Cl)cc2)c1Cl
Show InChI InChI=1S/C20H22Cl2N2O2/c1-14-3-2-4-17(19(14)22)20(25)23-13-18(24-9-11-26-12-10-24)15-5-7-16(21)8-6-15/h2-8,18H,9-13H2,1H3,(H,23,25)/t18-/m1/s1
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H. Lundbeck A/S

US Patent




US Patent US9593105 (2017)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2R49STH
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM242026
PNG
(US9415055, 2-Chloro-N-[(S)-2-(4-chloro-phenyl)-2-m...)
Show SMILES Cc1cccc(C(=O)NC[C@@H](N2CCOCC2)c2ccc(Cl)cc2)c1Cl
Show InChI InChI=1S/C20H22Cl2N2O2/c1-14-3-2-4-17(19(14)22)20(25)23-13-18(24-9-11-26-12-10-24)15-5-7-16(21)8-6-15/h2-8,18H,9-13H2,1H3,(H,23,25)/t18-/m1/s1
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n/an/a 0.530n/an/an/an/a7.437



H. Lundbeck A/S

US Patent


Assay Description
Briefly, 293-human or mouse P2X7 stable cells were incubated in sucrose buffer, pH 7.4 [KCl (5 mM), NaH2PO42H2O (9.6 mM), HEPES (25 mM), sucrose (280...


US Patent US9415055 (2016)


BindingDB Entry DOI: 10.7270/Q2NC604C
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM173682
PNG
(US9102591, 2-chloro-N-((4,4-difluoro-1-(6-(trifluo...)
Show SMILES Cc1cccc(C(=O)NCC2(CCC(F)(F)CC2)c2ccc(nc2)C(F)(F)F)c1Cl
Show InChI InChI=1S/C21H20ClF5N2O/c1-13-3-2-4-15(17(13)22)18(30)29-12-19(7-9-20(23,24)10-8-19)14-5-6-16(28-11-14)21(25,26)27/h2-6,11H,7-10,12H2,1H3,(H,29,30)
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H. Lundbeck A/S

US Patent




US Patent US9649308 (2017)


Article DOI: 10.1016/j.bmcl.2006.10.057
BindingDB Entry DOI: 10.7270/Q2BG2R29
More data for this
Ligand-Target Pair
PED10A


(Homo sapiens (Human))
BDBM164283
PNG
(US9669029, 33 5-Methyl-2-[2-(4-thiophen-2-yl-1H-im...)
Show SMILES CC1=CC=CC2NC(CCc3nc(c[nH]3)-c3cccs3)=NN12 |c:3,21,t:1|
Show InChI InChI=1/C16H17N5S/c1-11-4-2-6-16-19-15(20-21(11)16)8-7-14-17-10-12(18-14)13-5-3-9-22-13/h2-6,9-10,16H,7-8H2,1H3,(H,17,18)(H,19,20)
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TBA

US Patent


Assay Description
The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (sufficient to convert 20-25% of the cyclic nucleotide s...


US Patent US9669029 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2M4J
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM173682
PNG
(US9102591, 2-chloro-N-((4,4-difluoro-1-(6-(trifluo...)
Show SMILES Cc1cccc(C(=O)NCC2(CCC(F)(F)CC2)c2ccc(nc2)C(F)(F)F)c1Cl
Show InChI InChI=1S/C21H20ClF5N2O/c1-13-3-2-4-15(17(13)22)18(30)29-12-19(7-9-20(23,24)10-8-19)14-5-6-16(28-11-14)21(25,26)27/h2-6,11H,7-10,12H2,1H3,(H,29,30)
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n/an/a 0.540n/an/an/an/a7.425



H. Lundbeck A/S

US Patent


Assay Description
Fluorescent Imaging Plate Reader (FLIPR) assay: Briefly, 293-human or mouse P2X7 stable cells were incubated in sucrose buffer, pH 7.4 [KCl (5 mM), N...


US Patent US9102591 (2015)


BindingDB Entry DOI: 10.7270/Q2028Q92
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM173112
PNG
(US9096589, 5-Methyl-2-[2-(4-thiophen-2-yl-1H-imida...)
Show SMILES Cc1cccc2nc(CCc3nc(c[nH]3)-c3cccs3)nn12
Show InChI InChI=1S/C16H15N5S/c1-11-4-2-6-16-19-15(20-21(11)16)8-7-14-17-10-12(18-14)13-5-3-9-22-13/h2-6,9-10H,7-8H2,1H3,(H,17,18)
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H. Lundbeck A/S

US Patent


Assay Description
A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme...


US Patent US9096589 (2015)


BindingDB Entry DOI: 10.7270/Q25Q4TTM
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM173675
PNG
(US9102591, (+)2,3-dichloro-N-[3-cyclopropyl-2-[6-(...)
Show SMILES FC(F)(F)c1ccc(cn1)C(CNC(=O)c1cccc(Cl)c1Cl)CC1CC1
Show InChI InChI=1/C19H17Cl2F3N2O/c20-15-3-1-2-14(17(15)21)18(27)26-10-13(8-11-4-5-11)12-6-7-16(25-9-12)19(22,23)24/h1-3,6-7,9,11,13H,4-5,8,10H2,(H,26,27)
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n/an/a 0.550n/an/an/an/an/an/a



H. Lundbeck A/S

US Patent




US Patent US9649308 (2017)


Article DOI: 10.1016/j.bmcl.2006.10.057
BindingDB Entry DOI: 10.7270/Q2BG2R29
More data for this
Ligand-Target Pair
PED10A


(Homo sapiens (Human))
BDBM164560
PNG
(US9669029, 118 5,8-Dimethyl-2-[2-(1-methyl-4-pyrid...)
Show SMILES CC1=CN=C(C)C2NC(CCc3nc(cn3C)-c3ccncc3)=NN12 |c:24,t:1,3|
Show InChI InChI=1/C18H21N7/c1-12-10-20-13(2)18-22-16(23-25(12)18)4-5-17-21-15(11-24(17)3)14-6-8-19-9-7-14/h6-11,18H,4-5H2,1-3H3,(H,22,23)
PDB

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US Patent
n/an/a 0.550n/an/an/an/an/a25



TBA

US Patent


Assay Description
The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme (sufficient to convert 20-25% of the cyclic nucleotide s...


US Patent US9669029 (2017)


BindingDB Entry DOI: 10.7270/Q2BG2M4J
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM173675
PNG
(US9102591, (+)2,3-dichloro-N-[3-cyclopropyl-2-[6-(...)
Show SMILES FC(F)(F)c1ccc(cn1)C(CNC(=O)c1cccc(Cl)c1Cl)CC1CC1
Show InChI InChI=1/C19H17Cl2F3N2O/c20-15-3-1-2-14(17(15)21)18(27)26-10-13(8-11-4-5-11)12-6-7-16(25-9-12)19(22,23)24/h1-3,6-7,9,11,13H,4-5,8,10H2,(H,26,27)
PDB

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n/an/a 0.550n/an/an/an/a7.425



H. Lundbeck A/S

US Patent


Assay Description
Fluorescent Imaging Plate Reader (FLIPR) assay: Briefly, 293-human or mouse P2X7 stable cells were incubated in sucrose buffer, pH 7.4 [KCl (5 mM), N...


US Patent US9102591 (2015)


BindingDB Entry DOI: 10.7270/Q2028Q92
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM173194
PNG
(US9096589, 5,8-Dimethyl-2-[2-(1-methyl-4-pyridin-4...)
Show SMILES Cc1cnc(C)c2nc(CCc3nc(cn3C)-c3ccncc3)nn12
Show InChI InChI=1S/C18H19N7/c1-12-10-20-13(2)18-22-16(23-25(12)18)4-5-17-21-15(11-24(17)3)14-6-8-19-9-7-14/h6-11H,4-5H2,1-3H3
PDB
MMDB

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n/an/a 0.550n/an/an/an/an/a25



H. Lundbeck A/S

US Patent


Assay Description
A PDE10A assay may for example, be performed as follows: The assay is performed in 60 uL samples containing a fixed amount of the relevant PDE enzyme...


US Patent US9096589 (2015)


BindingDB Entry DOI: 10.7270/Q25Q4TTM
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM242222
PNG
(US9415055, 2,3-Dichloro-N-[2-(4-chloro-phenyl)-2-m...)
Show SMILES Clc1ccc(cc1)C(CNC(=O)c1cccc(Cl)c1Cl)N1CCOCC1
Show InChI InChI=1/C19H19Cl3N2O2/c20-14-6-4-13(5-7-14)17(24-8-10-26-11-9-24)12-23-19(25)15-2-1-3-16(21)18(15)22/h1-7,17H,8-12H2,(H,23,25)
PDB

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n/an/a 0.600n/an/an/an/a7.437



H. Lundbeck A/S

US Patent


Assay Description
Briefly, 293-human or mouse P2X7 stable cells were incubated in sucrose buffer, pH 7.4 [KCl (5 mM), NaH2PO42H2O (9.6 mM), HEPES (25 mM), sucrose (280...


US Patent US9415055 (2016)


BindingDB Entry DOI: 10.7270/Q2NC604C
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM242040
PNG
(US9415055, 2,3-dichloro-N-[2-(4,4-difluoro-1-piper...)
Show SMILES COc1ccc(cc1)C(CNC(=O)c1cccc(Cl)c1Cl)N1CCC(F)(F)CC1
Show InChI InChI=1/C21H22Cl2F2N2O2/c1-29-15-7-5-14(6-8-15)18(27-11-9-21(24,25)10-12-27)13-26-20(28)16-3-2-4-17(22)19(16)23/h2-8,18H,9-13H2,1H3,(H,26,28)
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n/an/a 0.600n/an/an/an/an/an/a



H. Lundbeck A/S

US Patent




US Patent US9593105 (2017)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2R49STH
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM242040
PNG
(US9415055, 2,3-dichloro-N-[2-(4,4-difluoro-1-piper...)
Show SMILES COc1ccc(cc1)C(CNC(=O)c1cccc(Cl)c1Cl)N1CCC(F)(F)CC1
Show InChI InChI=1/C21H22Cl2F2N2O2/c1-29-15-7-5-14(6-8-15)18(27-11-9-21(24,25)10-12-27)13-26-20(28)16-3-2-4-17(22)19(16)23/h2-8,18H,9-13H2,1H3,(H,26,28)
PDB

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n/an/a 0.600n/an/an/an/a7.437



H. Lundbeck A/S

US Patent


Assay Description
Briefly, 293-human or mouse P2X7 stable cells were incubated in sucrose buffer, pH 7.4 [KCl (5 mM), NaH2PO42H2O (9.6 mM), HEPES (25 mM), sucrose (280...


US Patent US9415055 (2016)


BindingDB Entry DOI: 10.7270/Q2NC604C
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM242222
PNG
(US9415055, 2,3-Dichloro-N-[2-(4-chloro-phenyl)-2-m...)
Show SMILES Clc1ccc(cc1)C(CNC(=O)c1cccc(Cl)c1Cl)N1CCOCC1
Show InChI InChI=1/C19H19Cl3N2O2/c20-14-6-4-13(5-7-14)17(24-8-10-26-11-9-24)12-23-19(25)15-2-1-3-16(21)18(15)22/h1-7,17H,8-12H2,(H,23,25)
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n/an/a 0.600n/an/an/an/an/an/a



H. Lundbeck A/S

US Patent




US Patent US9593105 (2017)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2R49STH
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM242080
PNG
(US9415055, (+)2-chloro-N-[2-(4,4-difluoro-1-piperi...)
Show SMILES Fc1cccc(Cl)c1C(=O)NCC(N1CCC(F)(F)CC1)c1ccc(nc1)C(F)(F)F
Show InChI InChI=1/C20H18ClF6N3O/c21-13-2-1-3-14(22)17(13)18(31)29-11-15(30-8-6-19(23,24)7-9-30)12-4-5-16(28-10-12)20(25,26)27/h1-5,10,15H,6-9,11H2,(H,29,31)
PDB

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n/an/a 0.620n/an/an/an/an/an/a



H. Lundbeck A/S

US Patent




US Patent US9593105 (2017)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2R49STH
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM242021
PNG
(US9415055, 2,3-Dichloro-N-[(S)-2-(4-chloro-phenyl)...)
Show SMILES Clc1ccc(cc1)[C@@H](CNC(=O)c1cccc(Cl)c1Cl)N1CCOCC1 |r|
Show InChI InChI=1/C19H19Cl3N2O2/c20-14-6-4-13(5-7-14)17(24-8-10-26-11-9-24)12-23-19(25)15-2-1-3-16(21)18(15)22/h1-7,17H,8-12H2,(H,23,25)/t17-/s2
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n/an/a 0.620n/an/an/an/an/an/a



H. Lundbeck A/S

US Patent




US Patent US9593105 (2017)


Article DOI: 10.1021/jm020319p
BindingDB Entry DOI: 10.7270/Q2R49STH
More data for this
Ligand-Target Pair
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