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Patent code US10105349

Compile Data Set for Download or QSAR
Found 6 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
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50166893
PNG
(2-(3,4-Dimethoxy-benzyl)-7-[(R)-1-((R)-1-hydroxy-e...)
Show SMILES COc1ccc(Cc2nn3c(nc(C)c3c(=O)[nH]2)[C@@H](CCCc2ccccc2)[C@@H](C)O)cc1OC
Show InChI InChI=1S/C27H32N4O4/c1-17-25-27(33)29-24(16-20-13-14-22(34-3)23(15-20)35-4)30-31(25)26(28-17)21(18(2)32)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,18,21,32H,8,11-12,16H2,1-4H3,(H,29,30,33)/t18-,21+/m1/s1
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US Patent
n/an/a 1n/an/an/an/a7.225



INTRA-CELLULAR THERAPIES, INC.

US Patent


Assay Description
Assay: PDE2A is assayed with FL-cAMP as substrate. An enzyme titration is first performed to determine the working concentration of PDE. The concentr...


US Patent US10105349 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM292716
PNG
(1-(2-Chloro-5-(cyclobutylmethoxy)phenyl)-8-methoxy...)
Show SMILES COc1ccc2[nH]c(=O)c3c(C)nn(-c4cc(OCC5CCC5)ccc4Cl)c3c2n1
Show InChI InChI=1S/C22H21ClN4O3/c1-12-19-21(20-16(24-22(19)28)8-9-18(25-20)29-2)27(26-12)17-10-14(6-7-15(17)23)30-11-13-4-3-5-13/h6-10,13H,3-5,11H2,1-2H3,(H,24,28)
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US Patent
n/an/a 5.90n/an/an/an/a7.225



INTRA-CELLULAR THERAPIES, INC.

US Patent


Assay Description
Assay: PDE2A is assayed with FL-cAMP as substrate. An enzyme titration is first performed to determine the working concentration of PDE. The concentr...


US Patent US10105349 (2018)

More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM292715
PNG
(1-(5-Butoxy-2-chlorophenyl)-8-methoxy-3-methyl-1H-...)
Show SMILES CCCCOc1ccc(Cl)c(c1)-n1nc(C)c2c1c1nc(OC)ccc1[nH]c2=O
Show InChI InChI=1S/C21H21ClN4O3/c1-4-5-10-29-13-6-7-14(22)16(11-13)26-20-18(12(2)25-26)21(27)23-15-8-9-17(28-3)24-19(15)20/h6-9,11H,4-5,10H2,1-3H3,(H,23,27)
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US Patent
n/an/a 9.40n/an/an/an/a7.225



INTRA-CELLULAR THERAPIES, INC.

US Patent


Assay Description
Assay: PDE2A is assayed with FL-cAMP as substrate. An enzyme titration is first performed to determine the working concentration of PDE. The concentr...


US Patent US10105349 (2018)

More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM292713
PNG
(1-(5-Butoxy-2-chlorophenyl)-8-chloro-3-methyl-1H-p...)
Show SMILES CCCCOc1ccc(Cl)c(c1)-n1nc(C)c2c1c1nc(Cl)ccc1[nH]c2=O
Show InChI InChI=1S/C20H18Cl2N4O2/c1-3-4-9-28-12-5-6-13(21)15(10-12)26-19-17(11(2)25-26)20(27)23-14-7-8-16(22)24-18(14)19/h5-8,10H,3-4,9H2,1-2H3,(H,23,27)
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US Patent
n/an/a 12n/an/an/an/a7.225



INTRA-CELLULAR THERAPIES, INC.

US Patent


Assay Description
Assay: PDE2A is assayed with FL-cAMP as substrate. An enzyme titration is first performed to determine the working concentration of PDE. The concentr...


US Patent US10105349 (2018)

More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM292714
PNG
(1-(5-Butoxy-2-chlorophenyl)-3-methyl-1H-pyrazolo[4...)
Show SMILES CCCCOc1ccc(Cl)c(c1)-n1nc(C)c2c1c1ncccc1[nH]c2=O
Show InChI InChI=1S/C20H19ClN4O2/c1-3-4-10-27-13-7-8-14(21)16(11-13)25-19-17(12(2)24-25)20(26)23-15-6-5-9-22-18(15)19/h5-9,11H,3-4,10H2,1-2H3,(H,23,26)
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n/an/a 28n/an/an/an/a7.225



INTRA-CELLULAR THERAPIES, INC.

US Patent


Assay Description
Assay: PDE2A is assayed with FL-cAMP as substrate. An enzyme titration is first performed to determine the working concentration of PDE. The concentr...


US Patent US10105349 (2018)

More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM292712
PNG
(8-Chloro-1-(2,5-dichlorophenyl)-3-methyl-1H-pyrazo...)
Show SMILES Cc1nn(-c2cc(Cl)ccc2Cl)c2c1c(=O)[nH]c1ccc(Cl)nc21
Show InChI InChI=1S/C16H9Cl3N4O/c1-7-13-15(14-10(20-16(13)24)4-5-12(19)21-14)23(22-7)11-6-8(17)2-3-9(11)18/h2-6H,1H3,(H,20,24)
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US Patent
n/an/a 73n/an/an/an/a7.225



INTRA-CELLULAR THERAPIES, INC.

US Patent


Assay Description
Assay: PDE2A is assayed with FL-cAMP as substrate. An enzyme titration is first performed to determine the working concentration of PDE. The concentr...


US Patent US10105349 (2018)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%