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Compile Data Set for Download or QSAR

Found 2029 hits with Last Name = 'egbert' and Initial = 'm'   
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
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50270877
PNG
((R)-4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex...)
Show SMILES CC1(C)CCC(=C(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)C1)c1ccc(Cl)cc1 |r,t:5|
Show InChI InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1
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0.0440n/an/an/an/an/an/an/an/a



Boston University

Curated by ChEMBL


Assay Description
Inhibition of Bcl2 (unknown origin)


J Med Chem 62: 10005-10025 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01732
BindingDB Entry DOI: 10.7270/Q2ZG6WHW
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM50075098
PNG
(CHEMBL3414626 | US10143704, Compound A2 | US944606...)
Show SMILES CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H]1C[C@H](CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1 |r,wU:24.27,22.24,10.11,8.8,wD:5.4,7.12,(-.55,4.43,;-1.02,5.57,;-2.24,5.73,;-.08,6.8,;1.45,6.59,;2.04,5.17,;1.23,3.86,;2.24,2.7,;3.65,3.27,;4.7,2.61,;3.54,4.8,;4.48,5.6,;1.76,1.24,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.56,;-1.03,-2.79,;-2.38,-.77,;-2.38,.77,;-1.03,1.56,;.3,.77,;-.67,8.22,;-.05,9.59,;-1.48,10.19,;-2.06,11.61,;-1.11,12.83,;-1.7,14.26,;-.89,15.53,;-1.87,16.71,;-1.63,18.24,;-2.86,19.2,;-4.29,18.63,;-4.52,17.09,;-3.29,16.14,;-3.19,14.61,;-2.65,20.73,;-1.51,21.19,;-3.62,21.48,;-2.48,21.95,;-2.07,8.77,)|
Show InChI InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17-,19+,22-,25-,26-,29-/m1/s1
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0.0800n/an/an/an/an/an/an/an/a



Boston University

Curated by ChEMBL


Assay Description
Inhibition of human DOT1-like Histone H3 Methyltransferase preincubated for 30 mins followed by 3H-SAM addition and measured after 120 mins


J Med Chem 62: 10005-10025 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01732
BindingDB Entry DOI: 10.7270/Q2ZG6WHW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))
BDBM355246
PNG
(US9815796, Example 337)
Show SMILES CC(C)(C)[C@@H](NC(=O)c1cc(=O)[nH]c(n1)-c1ccccc1)c1ccc(cc1)C(F)(F)F |r|
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0.400n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM354912
PNG
(1-Methylcyclopropanamine Oxalate | US9815796, Exam...)
Show SMILES COc1ccc(Cc2nc(cc(=O)[nH]2)C(=O)NC2(CC2)c2ccc(cc2)C(F)(F)F)cc1OC
Show InChI InChI=1S/C24H22F3N3O4/c1-33-18-8-3-14(11-19(18)34-2)12-20-28-17(13-21(31)29-20)22(32)30-23(9-10-23)15-4-6-16(7-5-15)24(25,26)27/h3-8,11,13H,9-10,12H2,1-2H3,(H,30,32)(H,28,29,31)
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0.450n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM355376
PNG
(N-{(1R)-2,2-dimethyl-1-[4- (trifluoromethoxy)pheny...)
Show SMILES COc1ccc(Cc2nc(cc(=O)[nH]2)C(=O)N[C@@H](c2ccc(OC(F)(F)F)cc2)C(C)(C)C)cc1 |r|
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0.490n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM355552
PNG
(N-{(1S)-1-[2-chloro-4- (trifluoromethyl)phenyl]-2-...)
Show SMILES C[C@](CO)(NC(=O)c1cc(=O)[nH]c(n1)-c1ccccc1)c1ccc(cc1Cl)C(F)(F)F |r|
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0.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM355445
PNG
(N-[(1R)-1-(4-cyclopropylphenyl)- 2,2-dimethylpropy...)
Show SMILES CC(C)(C)[C@@H](NC(=O)c1cc(=O)[nH]c(n1)-c1ccccc1)c1ccc(cc1)C1CC1 |r|
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0.510n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM354913
PNG
(2-Methyl-2-(1H-pyrazol-1-yl)propanimidamide acetat...)
Show SMILES COc1ccc(Cc2nc(cc(=O)[nH]2)C(=O)N[C@H](C)c2ccc(cc2)C(F)(F)F)cc1OC |r|
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0.520n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))
BDBM354912
PNG
(1-Methylcyclopropanamine Oxalate | US9815796, Exam...)
Show SMILES COc1ccc(Cc2nc(cc(=O)[nH]2)C(=O)NC2(CC2)c2ccc(cc2)C(F)(F)F)cc1OC
Show InChI InChI=1S/C24H22F3N3O4/c1-33-18-8-3-14(11-19(18)34-2)12-20-28-17(13-21(31)29-20)22(32)30-23(9-10-23)15-4-6-16(7-5-15)24(25,26)27/h3-8,11,13H,9-10,12H2,1-2H3,(H,30,32)(H,28,29,31)
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0.540n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))
BDBM354913
PNG
(2-Methyl-2-(1H-pyrazol-1-yl)propanimidamide acetat...)
Show SMILES COc1ccc(Cc2nc(cc(=O)[nH]2)C(=O)N[C@H](C)c2ccc(cc2)C(F)(F)F)cc1OC |r|
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0.560n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM355364
PNG
(N-{(1R)-2,2-dimethyl-1-[4- (trifluoromethyl)phenyl...)
Show SMILES COc1ccc(Cc2nc(cc(=O)[nH]2)C(=O)N[C@@H](c2ccc(cc2)C(F)(F)F)C(C)(C)C)cc1 |r|
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0.600n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))
BDBM355373
PNG
(N-{(1R)-1-[3-fluoro-4- (trifluoromethoxy)phenyl]-2...)
Show SMILES COc1ccc(Cc2nc(cc(=O)[nH]2)C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)C(C)(C)C)cc1 |r|
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0.600n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))
BDBM355374
PNG
(N-[(1R)-2,2-dimethyl-1-{4- [(trifluoromethyl)sulfa...)
Show SMILES COc1ccc(Cc2nc(cc(=O)[nH]2)C(=O)N[C@@H](c2ccc(SC(F)(F)F)cc2)C(C)(C)C)cc1 |r|
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0.620n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))
BDBM355376
PNG
(N-{(1R)-2,2-dimethyl-1-[4- (trifluoromethoxy)pheny...)
Show SMILES COc1ccc(Cc2nc(cc(=O)[nH]2)C(=O)N[C@@H](c2ccc(OC(F)(F)F)cc2)C(C)(C)C)cc1 |r|
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0.620n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM355374
PNG
(N-[(1R)-2,2-dimethyl-1-{4- [(trifluoromethyl)sulfa...)
Show SMILES COc1ccc(Cc2nc(cc(=O)[nH]2)C(=O)N[C@@H](c2ccc(SC(F)(F)F)cc2)C(C)(C)C)cc1 |r|
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0.620n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM355366
PNG
(N-{(1R)-2,2-dimethyl-1-[4- (trifluoromethyl)phenyl...)
Show SMILES COc1ccc(Cc2nc(cc(=O)[nH]2)C(=O)N[C@@H](c2ccc(cc2)C(F)(F)F)C(C)(C)C)cc1F |r|
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0.640n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))
BDBM355171
PNG
(2-cyclopropyl-N-{(1R)-2,2-dimethyl- 1-[4-(trifluor...)
Show SMILES CC(C)(C)[C@@H](NC(=O)c1cc(=O)[nH]c(n1)C1CC1)c1ccc(cc1)C(F)(F)F |r|
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0.650n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))
BDBM355366
PNG
(N-{(1R)-2,2-dimethyl-1-[4- (trifluoromethyl)phenyl...)
Show SMILES COc1ccc(Cc2nc(cc(=O)[nH]2)C(=O)N[C@@H](c2ccc(cc2)C(F)(F)F)C(C)(C)C)cc1F |r|
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0.680n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))
BDBM355364
PNG
(N-{(1R)-2,2-dimethyl-1-[4- (trifluoromethyl)phenyl...)
Show SMILES COc1ccc(Cc2nc(cc(=O)[nH]2)C(=O)N[C@@H](c2ccc(cc2)C(F)(F)F)C(C)(C)C)cc1 |r|
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0.680n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM355373
PNG
(N-{(1R)-1-[3-fluoro-4- (trifluoromethoxy)phenyl]-2...)
Show SMILES COc1ccc(Cc2nc(cc(=O)[nH]2)C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)C(C)(C)C)cc1 |r|
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0.690n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50148733
PNG
((9beta,10alpha,11alpha,14beta,16alpha,17alpha)-9,2...)
Show SMILES C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl |c:11,t:7|
Show InChI InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,21+,24+,25+,26+,27+/m1/s1
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0.700n/an/an/an/an/an/an/an/a



Boston University

Curated by ChEMBL


Assay Description
Inhibition of glucocorticoid receptor (unknown origin)


J Med Chem 62: 10005-10025 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01732
BindingDB Entry DOI: 10.7270/Q2ZG6WHW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))
BDBM355417
PNG
(2-(3-fluoro-4-methoxybenzyl)-N- {(1R)-1-[3-fluoro-...)
Show SMILES COc1ccc(Cc2nc(cc(=O)[nH]2)C(=O)N[C@@H](c2ccc(c(F)c2)C(F)(F)F)C(C)(C)C)cc1F |r|
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0.770n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM355344
PNG
(2-cyclopropyl-N-[(1R)-1-(4- cyclopropyl-3-fluoroph...)
Show SMILES CC(C)(C)[C@@H](NC(=O)c1cc(=O)[nH]c(n1)C1CC1)c1ccc(C2CC2)c(F)c1 |r|
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0.780n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM355171
PNG
(2-cyclopropyl-N-{(1R)-2,2-dimethyl- 1-[4-(trifluor...)
Show SMILES CC(C)(C)[C@@H](NC(=O)c1cc(=O)[nH]c(n1)C1CC1)c1ccc(cc1)C(F)(F)F |r|
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0.790n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM355375
PNG
(N-{(1R)-1-[3-fluoro-4- (trifluoromethyl)phenyl]-2,...)
Show SMILES COc1ccc(Cc2nc(cc(=O)[nH]2)C(=O)N[C@@H](c2ccc(c(F)c2)C(F)(F)F)C(C)(C)C)cc1 |r|
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0.790n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11/12/13/14


(Homo sapiens (Human))
BDBM15244
PNG
(5-(2,6-dichlorophenyl)-2-(2,4-difluorophenyl)sulfa...)
Show SMILES Fc1ccc(Sc2ccc3c(-c4c(Cl)cccc4Cl)c(=O)ncn3n2)c(F)c1 |(-1.69,6.87,;-1.69,5.33,;-.36,4.56,;-.36,3.02,;-1.69,2.25,;-1.69,.71,;-3.03,-.06,;-3.03,-1.6,;-4.36,-2.37,;-5.75,-1.54,;-7.08,-2.31,;-7.08,-3.85,;-5.75,-4.62,;-4.42,-3.85,;-5.75,-6.16,;-7.08,-6.93,;-8.42,-6.16,;-8.42,-4.62,;-9.75,-3.85,;-8.42,-1.54,;-9.75,-2.31,;-8.42,,;-7.08,.77,;-5.75,,;-4.36,.71,;-3.03,3.02,;-4.36,2.25,;-3.03,4.56,)|
Show InChI InChI=1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H
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0.800n/an/an/an/an/an/an/an/a



Boston University

Curated by ChEMBL


Assay Description
Inhibition of P38 mitogen activated protein kinase (unknown origin)


J Med Chem 62: 10005-10025 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01732
BindingDB Entry DOI: 10.7270/Q2ZG6WHW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM355415
PNG
(2-(3-fluoro-4-methoxybenzyl)-N- {(1R)-1-[3-fluoro-...)
Show SMILES COc1ccc(Cc2nc(cc(=O)[nH]2)C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)C(C)(C)C)cc1F |r|
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0.800n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM355417
PNG
(2-(3-fluoro-4-methoxybenzyl)-N- {(1R)-1-[3-fluoro-...)
Show SMILES COc1ccc(Cc2nc(cc(=O)[nH]2)C(=O)N[C@@H](c2ccc(c(F)c2)C(F)(F)F)C(C)(C)C)cc1F |r|
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0.800n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM355372
PNG
(2-cyclopropyl-N-{(1R)-2,2- dimethyl-1-[4- (trifluo...)
Show SMILES CC(C)(C)[C@@H](NC(=O)c1cc(=O)[nH]c(n1)C1CC1)c1ccc(OC(F)(F)F)cc1 |r|
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0.840n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))
BDBM355375
PNG
(N-{(1R)-1-[3-fluoro-4- (trifluoromethyl)phenyl]-2,...)
Show SMILES COc1ccc(Cc2nc(cc(=O)[nH]2)C(=O)N[C@@H](c2ccc(c(F)c2)C(F)(F)F)C(C)(C)C)cc1 |r|
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0.850n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))
BDBM355171
PNG
(2-cyclopropyl-N-{(1R)-2,2-dimethyl- 1-[4-(trifluor...)
Show SMILES CC(C)(C)[C@@H](NC(=O)c1cc(=O)[nH]c(n1)C1CC1)c1ccc(cc1)C(F)(F)F |r|
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0.850n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM355382
PNG
(N-{(1R)-1-[3-fluoro-4- (trifluoromethoxy)phenyl]-2...)
Show SMILES COc1ccc(Cc2nc(cc(=O)[nH]2)C(=O)N[C@H](C(C)C)c2ccc(OC(F)(F)F)c(F)c2)cc1 |r|
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0.860n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))
BDBM355418
PNG
(N-{(1R)-2,2-dimethyl-1-[4- (trifluoromethoxy)pheny...)
Show SMILES COc1ccc(Cc2nc(cc(=O)[nH]2)C(=O)N[C@@H](c2ccc(OC(F)(F)F)cc2)C(C)(C)C)cc1F |r|
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0.880n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM355378
PNG
(2-(4-methoxybenzyl)-N-[(1R)-2- methyl-1-{4- [(trif...)
Show SMILES COc1ccc(Cc2nc(cc(=O)[nH]2)C(=O)N[C@H](C(C)C)c2ccc(SC(F)(F)F)cc2)cc1 |r|
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0.910n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))
BDBM355415
PNG
(2-(3-fluoro-4-methoxybenzyl)-N- {(1R)-1-[3-fluoro-...)
Show SMILES COc1ccc(Cc2nc(cc(=O)[nH]2)C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)C(C)(C)C)cc1F |r|
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0.920n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))
BDBM355378
PNG
(2-(4-methoxybenzyl)-N-[(1R)-2- methyl-1-{4- [(trif...)
Show SMILES COc1ccc(Cc2nc(cc(=O)[nH]2)C(=O)N[C@H](C(C)C)c2ccc(SC(F)(F)F)cc2)cc1 |r|
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0.960n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))
BDBM355153
PNG
(2-cyclopropyl-N-[(1R)-1-{3-fluoro-4- [(trifluorome...)
Show SMILES CC(C)[C@@H](NC(=O)c1cc(=O)[nH]c(n1)C1CC1)c1ccc(SC(F)(F)F)c(F)c1 |r|
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0.990n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM355418
PNG
(N-{(1R)-2,2-dimethyl-1-[4- (trifluoromethoxy)pheny...)
Show SMILES COc1ccc(Cc2nc(cc(=O)[nH]2)C(=O)N[C@@H](c2ccc(OC(F)(F)F)cc2)C(C)(C)C)cc1F |r|
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0.990n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))
BDBM355348
PNG
(2-cyclopropyl-N-[(1R)-2,2-dimethyl- 1-{4- [(triflu...)
Show SMILES CC(C)(C)[C@@H](NC(=O)c1cc(=O)[nH]c(n1)C1CC1)c1ccc(SC(F)(F)F)cc1 |r|
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1n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM355416
PNG
(N-[(1R)-2,2-dimethyl-1-{4- [(trifluoromethyl)sulfa...)
Show SMILES COc1ccc(Cc2nc(cc(=O)[nH]2)C(=O)N[C@@H](c2ccc(SC(F)(F)F)cc2)C(C)(C)C)cc1F |r|
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1n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))
BDBM355169
PNG
(N-[(1R)-1-{3-fluoro-4- [(trifluoromethyl)sulfanyl]...)
Show SMILES C[C@@H](NC(=O)c1cc(=O)[nH]c(n1)-c1ncccn1)c1ccc(SC(F)(F)F)c(F)c1 |r|
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1n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM355424
PNG
(2-(3-fluoro-4-methoxybenzyl)-N- {(1R)-1-[3-fluoro-...)
Show SMILES COc1ccc(Cc2nc(cc(=O)[nH]2)C(=O)N[C@H](C(C)C)c2ccc(OC(F)(F)F)c(F)c2)cc1F |r|
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1n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM355246
PNG
(US9815796, Example 337)
Show SMILES CC(C)(C)[C@@H](NC(=O)c1cc(=O)[nH]c(n1)-c1ccccc1)c1ccc(cc1)C(F)(F)F |r|
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1.10n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))
BDBM355344
PNG
(2-cyclopropyl-N-[(1R)-1-(4- cyclopropyl-3-fluoroph...)
Show SMILES CC(C)(C)[C@@H](NC(=O)c1cc(=O)[nH]c(n1)C1CC1)c1ccc(C2CC2)c(F)c1 |r|
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1.10n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))
BDBM355416
PNG
(N-[(1R)-2,2-dimethyl-1-{4- [(trifluoromethyl)sulfa...)
Show SMILES COc1ccc(Cc2nc(cc(=O)[nH]2)C(=O)N[C@@H](c2ccc(SC(F)(F)F)cc2)C(C)(C)C)cc1F |r|
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1.10n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))
BDBM355382
PNG
(N-{(1R)-1-[3-fluoro-4- (trifluoromethoxy)phenyl]-2...)
Show SMILES COc1ccc(Cc2nc(cc(=O)[nH]2)C(=O)N[C@H](C(C)C)c2ccc(OC(F)(F)F)c(F)c2)cc1 |r|
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1.10n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM355437
PNG
(2-(3-fluoro-4-methoxybenzyl)-N- {(1R)-1-[3-fluoro-...)
Show SMILES CC[C@@H](NC(=O)c1cc(=O)[nH]c(Cc2ccc(OC)c(F)c2)n1)c1ccc(OC(F)(F)F)c(F)c1 |r|
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1.10n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))
BDBM355424
PNG
(2-(3-fluoro-4-methoxybenzyl)-N- {(1R)-1-[3-fluoro-...)
Show SMILES COc1ccc(Cc2nc(cc(=O)[nH]2)C(=O)N[C@H](C(C)C)c2ccc(OC(F)(F)F)c(F)c2)cc1F |r|
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1.10n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM355454
PNG
(N-{(1R)-1-[2-fluoro-4- (trifluoromethyl)phenyl]-2,...)
Show SMILES CC(C)(C)[C@@H](NC(=O)c1cc(=O)[nH]c(n1)-c1ccccc1)c1ccc(cc1F)C(F)(F)F |r|
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
1.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))
BDBM355246
PNG
(US9815796, Example 337)
Show SMILES CC(C)(C)[C@@H](NC(=O)c1cc(=O)[nH]c(n1)-c1ccccc1)c1ccc(cc1)C(F)(F)F |r|
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
1.20n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent


Assay Description
In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experi...


US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
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