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Patent code US10561656

Compile Data Set for Download or QSAR
Found 9 hits of Enzyme Inhibition Constant Data   
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
Calcium/calmodulin-dependent 3',5'-cyclic phosphodiesterase 1A


(Homo sapiens (Human))		BDBM433319
PNG
(3-(ethylthio)-2-(4-(6-fluoropyridin-2-yl)benzyl)-5...)
Show SMILES CCSc1c2c(nn1Cc1ccc(cc1)-c1cccc(F)n1)N1CC(C)(C)N=C1N(C)C2=O
Show InChI InChI=1S/C24H25FN6OS/c1-5-33-22-19-20(30-14-24(2,3)27-23(30)29(4)21(19)32)28-31(22)13-15-9-11-16(12-10-15)17-7-6-8-18(25)26-17/h6-12H,5,13-14H2,1-4H3
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n/an/a 1n/an/an/an/an/an/a



INTRA-CELLULAR THERAPIES, INC.

US Patent


Assay Description
Assay: The following phosphodiesterase enzymes may be used: 3′,5′-cyclic-nucleotide-specific bovine brain phosphodiesterase (Sigma, St. L...

US Patent US10561656 (2020)


BindingDB Entry DOI: 10.7270/Q2ZP48HR
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent 3',5'-cyclic phosphodiesterase 1A


(Homo sapiens (Human))		BDBM433321
PNG
((6aR,9aS)-5,6a,7,8,9,9a-hexahydro-5-methyl-3-(ethy...)
Show SMILES CCSc1c2c(nn1Cc1ccc(cc1)-c1cccc(F)n1)N1[C@H]3CCC[C@H]3N=C1N(C)C2=O
Show InChI InChI=1S/C25H25FN6OS/c1-3-34-24-21-22(32-19-8-4-7-18(19)28-25(32)30(2)23(21)33)29-31(24)14-15-10-12-16(13-11-15)17-6-5-9-20(26)27-17/h5-6,9-13,18-19H,3-4,7-8,14H2,1-2H3/t18-,19+/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



INTRA-CELLULAR THERAPIES, INC.

US Patent


Assay Description
Assay: The following phosphodiesterase enzymes may be used: 3′,5′-cyclic-nucleotide-specific bovine brain phosphodiesterase (Sigma, St. L...

US Patent US10561656 (2020)


BindingDB Entry DOI: 10.7270/Q2ZP48HR
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent 3',5'-cyclic phosphodiesterase 1A


(Homo sapiens (Human))		BDBM433318
PNG
(3-(ethylthio)-2-(4-(5-fluoropyridin-2-yl)benzyl)-5...)
Show SMILES CCSc1c2c(nn1Cc1ccc(cc1)-c1ccc(F)cn1)N1CC(C)(C)N=C1N(C)C2=O
Show InChI InChI=1S/C24H25FN6OS/c1-5-33-22-19-20(30-14-24(2,3)27-23(30)29(4)21(19)32)28-31(22)13-15-6-8-16(9-7-15)18-11-10-17(25)12-26-18/h6-12H,5,13-14H2,1-4H3
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n/an/a 2.70n/an/an/an/an/an/a



INTRA-CELLULAR THERAPIES, INC.

US Patent


Assay Description
Assay: The following phosphodiesterase enzymes may be used: 3′,5′-cyclic-nucleotide-specific bovine brain phosphodiesterase (Sigma, St. L...

US Patent US10561656 (2020)


BindingDB Entry DOI: 10.7270/Q2ZP48HR
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent 3',5'-cyclic phosphodiesterase 1A


(Homo sapiens (Human))		BDBM433320
PNG
(2-(4-(6-fluoropyridin-2-yl(benzyl)-3-(isopropylthi...)
Show SMILES CC(C)Sc1c2c(nn1Cc1ccc(cc1)-c1cccc(F)n1)N1CC(C)(C)N=C1N(C)C2=O
Show InChI InChI=1S/C25H27FN6OS/c1-15(2)34-23-20-21(31-14-25(3,4)28-24(31)30(5)22(20)33)29-32(23)13-16-9-11-17(12-10-16)18-7-6-8-19(26)27-18/h6-12,15H,13-14H2,1-5H3
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n/an/a 5n/an/an/an/an/an/a



INTRA-CELLULAR THERAPIES, INC.

US Patent


Assay Description
Assay: The following phosphodiesterase enzymes may be used: 3′,5′-cyclic-nucleotide-specific bovine brain phosphodiesterase (Sigma, St. L...

US Patent US10561656 (2020)


BindingDB Entry DOI: 10.7270/Q2ZP48HR
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent 3',5'-cyclic phosphodiesterase 1A


(Homo sapiens (Human))		BDBM433322
PNG
((6aR,9aS)-5,6a,7,8,9,9a-hexahydro-5-methyl-3-(isop...)
Show SMILES CC(C)Sc1c2c(nn1Cc1ccc(cc1)-c1cccc(F)n1)N1[C@H]3CCC[C@H]3N=C1N(C)C2=O
Show InChI InChI=1S/C26H27FN6OS/c1-15(2)35-25-22-23(33-20-8-4-7-19(20)29-26(33)31(3)24(22)34)30-32(25)14-16-10-12-17(13-11-16)18-6-5-9-21(27)28-18/h5-6,9-13,15,19-20H,4,7-8,14H2,1-3H3/t19-,20+/m1/s1
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n/an/a 6n/an/an/an/an/an/a



INTRA-CELLULAR THERAPIES, INC.

US Patent


Assay Description
Assay: The following phosphodiesterase enzymes may be used: 3′,5′-cyclic-nucleotide-specific bovine brain phosphodiesterase (Sigma, St. L...

US Patent US10561656 (2020)


BindingDB Entry DOI: 10.7270/Q2ZP48HR
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))		BDBM433320
PNG
(2-(4-(6-fluoropyridin-2-yl(benzyl)-3-(isopropylthi...)
Show SMILES CC(C)Sc1c2c(nn1Cc1ccc(cc1)-c1cccc(F)n1)N1CC(C)(C)N=C1N(C)C2=O
Show InChI InChI=1S/C25H27FN6OS/c1-15(2)34-23-20-21(31-14-25(3,4)28-24(31)30(5)22(20)33)29-32(23)13-16-9-11-17(12-10-16)18-7-6-8-19(26)27-18/h6-12,15H,13-14H2,1-5H3
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n/an/a 3.00E+3n/an/an/an/an/an/a



INTRA-CELLULAR THERAPIES, INC.

US Patent


Assay Description
Assay: The following phosphodiesterase enzymes may be used: 3′,5′-cyclic-nucleotide-specific bovine brain phosphodiesterase (Sigma, St. L...

US Patent US10561656 (2020)


BindingDB Entry DOI: 10.7270/Q2ZP48HR
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))		BDBM433319
PNG
(3-(ethylthio)-2-(4-(6-fluoropyridin-2-yl)benzyl)-5...)
Show SMILES CCSc1c2c(nn1Cc1ccc(cc1)-c1cccc(F)n1)N1CC(C)(C)N=C1N(C)C2=O
Show InChI InChI=1S/C24H25FN6OS/c1-5-33-22-19-20(30-14-24(2,3)27-23(30)29(4)21(19)32)28-31(22)13-15-9-11-16(12-10-15)17-7-6-8-18(25)26-17/h6-12H,5,13-14H2,1-4H3
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n/an/a 4.00E+3n/an/an/an/an/an/a



INTRA-CELLULAR THERAPIES, INC.

US Patent


Assay Description
Assay: The following phosphodiesterase enzymes may be used: 3′,5′-cyclic-nucleotide-specific bovine brain phosphodiesterase (Sigma, St. L...

US Patent US10561656 (2020)


BindingDB Entry DOI: 10.7270/Q2ZP48HR
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))		BDBM433318
PNG
(3-(ethylthio)-2-(4-(5-fluoropyridin-2-yl)benzyl)-5...)
Show SMILES CCSc1c2c(nn1Cc1ccc(cc1)-c1ccc(F)cn1)N1CC(C)(C)N=C1N(C)C2=O
Show InChI InChI=1S/C24H25FN6OS/c1-5-33-22-19-20(30-14-24(2,3)27-23(30)29(4)21(19)32)28-31(22)13-15-6-8-16(9-7-15)18-11-10-17(25)12-26-18/h6-12H,5,13-14H2,1-4H3
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n/an/a 1.10E+4n/an/an/an/an/an/a



INTRA-CELLULAR THERAPIES, INC.

US Patent


Assay Description
Assay: The following phosphodiesterase enzymes may be used: 3′,5′-cyclic-nucleotide-specific bovine brain phosphodiesterase (Sigma, St. L...

US Patent US10561656 (2020)


BindingDB Entry DOI: 10.7270/Q2ZP48HR
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))		BDBM433321
PNG
((6aR,9aS)-5,6a,7,8,9,9a-hexahydro-5-methyl-3-(ethy...)
Show SMILES CCSc1c2c(nn1Cc1ccc(cc1)-c1cccc(F)n1)N1[C@H]3CCC[C@H]3N=C1N(C)C2=O
Show InChI InChI=1S/C25H25FN6OS/c1-3-34-24-21-22(32-19-8-4-7-18(19)28-25(32)30(2)23(21)33)29-31(24)14-15-10-12-16(13-11-15)17-6-5-9-20(26)27-17/h5-6,9-13,18-19H,3-4,7-8,14H2,1-2H3/t18-,19+/m1/s1
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n/an/a 2.70E+4n/an/an/an/an/an/a



INTRA-CELLULAR THERAPIES, INC.

US Patent


Assay Description
Assay: The following phosphodiesterase enzymes may be used: 3′,5′-cyclic-nucleotide-specific bovine brain phosphodiesterase (Sigma, St. L...

US Patent US10561656 (2020)


BindingDB Entry DOI: 10.7270/Q2ZP48HR
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%