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Compile Data Set for Download or QSAR

Found 82 hits with Last Name = 'edwards' and Initial = 'te'   
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 nucleotide phosphodiesterase 1B


(Homo sapiens (Human))
BDBM50150119
PNG
(CHEMBL3769414)
Show SMILES [H][C@@]12CCC[C@]1([H])N1C(=N2)N(C)C(=O)c2c(Nc3ccccc3)n(Cc3ccc(cc3)-c3cccc(F)n3)nc12 |r,c:9|
Show InChI InChI=1/C29H26FN7O/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21/h2-4,6-9,12-16,22-23,31H,5,10-11,17H2,1H3/t22-,23+/s2
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n/an/a 0.0580n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL




J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))
BDBM289647
PNG
(11,11-Difluoro-6-(4-methoxybenzyl)-9-((tetrahydro-...)
Show SMILES COc1ccc(Cn2c3sc4CN(CC5CCOCC5)CC(F)(F)c4c3c3ncnn3c2=O)cc1
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n/an/a 3n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibitory activity against chymotrypsinogen; Range 1-10 uM


J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))
BDBM289671
PNG
(9-(2,2-Difluorocyclopropanecarbonyl)-6-(4-methoxyb...)
Show SMILES COc1ccc(Cn2c3sc4CN(CCc4c3c3ncnn3c2=O)C(=O)C2CC2(F)F)cc1
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n/an/a 11n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL




J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))
BDBM289653
PNG
(6-(2-Fluoro-4-methoxybenzyl)-9-((tetrahydro-2H-pyr...)
Show SMILES COc1ccc(Cn2c3sc4CN(CC5CCOCC5)CCc4c3c3ncnn3c2=O)c(F)c1
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n/an/a 26n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL




J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))
BDBM289621
PNG
(6-(4-Methoxybenzyl)-9-((tetrahydro-2H-pyran-4-yl)m...)
Show SMILES COc1ccc(Cn2c3sc4CN(CC5CCOCC5)CCc4c3c3ncnn3c2=O)cc1
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n/an/a 27n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL




J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))
BDBM289641
PNG
(6-(4-Chloro-2-fluorobenzyl)-9-((tetrahydro-2H-pyra...)
Show SMILES Fc1cc(Cl)ccc1Cn1c2sc3CN(CC4CCOCC4)CCc3c2c2ncnn2c1=O
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n/an/a 31n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL




J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50059033
PNG
((11aS,11bS)-11a-Ethyl-2,3,4,5,11a,11b-hexahydro-1H...)
Show SMILES CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c([C@H]23)n1c1ccccc41 |t:5|
Show InChI InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22+/m1/s1
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n/an/a 39n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL




J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))
BDBM289617
PNG
(6-(4-Chlorobenzyl)-9-((tetrahydro-2H-pyran-4-yl)me...)
Show SMILES Clc1ccc(Cn2c3sc4CN(CC5CCOCC5)CCc4c3c3ncnn3c2=O)cc1
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n/an/a 41n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibitory activity against chymotrypsinogen; Range 1-10 uM


J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))
BDBM50059026
PNG
(5'-Methyl-2'-(biphenylmethyl)-3'-(phenylmethyl)spi...)
Show SMILES CN1C2=NC3(CCCC3)CN2c2nc(Cc3ccc(cc3)-c3ccccc3)n(Cc3ccccc3)c2C1=O |t:2|
Show InChI InChI=1S/C32H31N5O/c1-35-30(38)28-29(37-22-32(34-31(35)37)18-8-9-19-32)33-27(36(28)21-24-10-4-2-5-11-24)20-23-14-16-26(17-15-23)25-12-6-3-7-13-25/h2-7,10-17H,8-9,18-22H2,1H3
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n/an/a 48n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL




J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))
BDBM289669
PNG
(6-(4-Chlorobenzyl)-9-(cyclopropanecarbonyl)-8,9,10...)
Show SMILES Clc1ccc(Cn2c3sc4CN(CCc4c3c3ncnn3c2=O)C(=O)C2CC2)cc1
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n/an/a 53n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL




J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM76305
PNG
(5-chloranylquinolin-8-ol | 5-chloro-8-quinolinol |...)
Show SMILES Oc1ccc(Cl)c2cccnc12
Show InChI InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H
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n/an/a 55n/an/an/an/an/an/a



Northern Illinois University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human N-terminal GST/His6-tagged methionine aminopeptidase 2 expressed in baculovirus infected sf9 cells using ...


Bioorg Med Chem 25: 813-824 (2017)


Article DOI: 10.1016/j.bmc.2016.11.013
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM289671
PNG
(9-(2,2-Difluorocyclopropanecarbonyl)-6-(4-methoxyb...)
Show SMILES COc1ccc(Cn2c3sc4CN(CCc4c3c3ncnn3c2=O)C(=O)C2CC2(F)F)cc1
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n/an/a 59n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of Cyclin-dependent kinase 2 cyclin A


J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 2 and 5 (PDE2 and PDE5)


(Homo sapiens (Human))
BDBM50237791
PNG
(CHEMBL1628659 | SCH-51866)
Show SMILES [H][C@@]12CCC[C@]1([H])N1C(=N2)N(C)C(=O)c2[nH]c(Cc3ccc(cc3)C(F)(F)F)nc12 |r,c:9|
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n/an/a 60n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against recombinant human calpain 1


J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM289613
PNG
(6-(4-Chlorobenzyl)-9-methyl-8,9,10,11-tetrahydropy...)
Show SMILES CN1CCc2c(C1)sc1n(Cc3ccc(Cl)cc3)c(=O)n3ncnc3c21
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n/an/a 69n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL




J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))
BDBM289618
PNG
(6-(4-Chlorobenzyl)-9-(oxetan-3-yl)-8,9,10,11-tetra...)
Show SMILES Clc1ccc(Cn2c3sc4CN(CCc4c3c3ncnn3c2=O)C2COC2)cc1
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n/an/a 150n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL




J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))
BDBM50237799
PNG
(CHEMBL4069196)
Show SMILES O=c1n(Cc2ccccc2)c2sc3CN(CC4CCOCC4)CCc3c2c2ncnn12
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n/an/a 150n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand


J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM289615
PNG
(6-(4-Chlorobenzyl)-9-(cyclopropylmethyl)-8,9,10,11...)
Show SMILES Clc1ccc(Cn2c3sc4CN(CC5CC5)CCc4c3c3ncnn3c2=O)cc1
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n/an/a 160n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL




J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))
BDBM289614
PNG
(6-(4-Chlorobenzyl)-9-benzyl-8,9,10,11-tetrahydropy...)
Show SMILES Clc1ccc(Cn2c3sc4CN(Cc5ccccc5)CCc4c3c3ncnn3c2=O)cc1
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n/an/a 190n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL




J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))
BDBM289615
PNG
(6-(4-Chlorobenzyl)-9-(cyclopropylmethyl)-8,9,10,11...)
Show SMILES Clc1ccc(Cn2c3sc4CN(CC5CC5)CCc4c3c3ncnn3c2=O)cc1
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n/an/a 210n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL




J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Phosphodiesterase 2 and 5 (PDE2 and PDE5)


(Homo sapiens (Human))
BDBM289653
PNG
(6-(2-Fluoro-4-methoxybenzyl)-9-((tetrahydro-2H-pyr...)
Show SMILES COc1ccc(Cn2c3sc4CN(CC5CCOCC5)CCc4c3c3ncnn3c2=O)c(F)c1
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n/an/a 260n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL




J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Phosphodiesterase 11A


(Homo sapiens (Human))
BDBM289653
PNG
(6-(2-Fluoro-4-methoxybenzyl)-9-((tetrahydro-2H-pyr...)
Show SMILES COc1ccc(Cn2c3sc4CN(CC5CCOCC5)CCc4c3c3ncnn3c2=O)c(F)c1
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n/an/a 280n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL




J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM289617
PNG
(6-(4-Chlorobenzyl)-9-((tetrahydro-2H-pyran-4-yl)me...)
Show SMILES Clc1ccc(Cn2c3sc4CN(CC5CCOCC5)CCc4c3c3ncnn3c2=O)cc1
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n/an/a 350n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of Cyclin-dependent kinase 2 cyclin A


J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Phosphodiesterase 2 and 5 (PDE2 and PDE5)


(Homo sapiens (Human))
BDBM292797
PNG
(US10105367, Example 82)
Show SMILES Clc1ccc(Cn2c3sc4CCCCc4c3c3ncnn3c2=O)cc1
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n/an/a 370n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL




J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))
BDBM292797
PNG
(US10105367, Example 82)
Show SMILES Clc1ccc(Cn2c3sc4CCCCc4c3c3ncnn3c2=O)cc1
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n/an/a 460n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL




J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 6C (PDE6C)


(Homo sapiens (Human))
BDBM292797
PNG
(US10105367, Example 82)
Show SMILES Clc1ccc(Cn2c3sc4CCCCc4c3c3ncnn3c2=O)cc1
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n/an/a 460n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL




J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM289669
PNG
(6-(4-Chlorobenzyl)-9-(cyclopropanecarbonyl)-8,9,10...)
Show SMILES Clc1ccc(Cn2c3sc4CN(CCc4c3c3ncnn3c2=O)C(=O)C2CC2)cc1
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n/an/a 490n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of Cyclin-dependent kinase 2 cyclin A


J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM289614
PNG
(6-(4-Chlorobenzyl)-9-benzyl-8,9,10,11-tetrahydropy...)
Show SMILES Clc1ccc(Cn2c3sc4CN(Cc5ccccc5)CCc4c3c3ncnn3c2=O)cc1
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n/an/a 490n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL




J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50237799
PNG
(CHEMBL4069196)
Show SMILES O=c1n(Cc2ccccc2)c2sc3CN(CC4CCOCC4)CCc3c2c2ncnn12
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n/an/a 570n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL




J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM289641
PNG
(6-(4-Chloro-2-fluorobenzyl)-9-((tetrahydro-2H-pyra...)
Show SMILES Fc1cc(Cl)ccc1Cn1c2sc3CN(CC4CCOCC4)CCc3c2c2ncnn2c1=O
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n/an/a 610n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of Cyclin-dependent kinase 2 cyclin A


J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM289653
PNG
(6-(2-Fluoro-4-methoxybenzyl)-9-((tetrahydro-2H-pyr...)
Show SMILES COc1ccc(Cn2c3sc4CN(CC5CCOCC5)CCc4c3c3ncnn3c2=O)c(F)c1
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n/an/a 690n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO cells was determined by using [33P]-S1P as radioligand


J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM289618
PNG
(6-(4-Chlorobenzyl)-9-(oxetan-3-yl)-8,9,10,11-tetra...)
Show SMILES Clc1ccc(Cn2c3sc4CN(CCc4c3c3ncnn3c2=O)C2COC2)cc1
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n/an/a 980n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO cells was determined by using [33P]-S1P as radioligand


J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))
BDBM289613
PNG
(6-(4-Chlorobenzyl)-9-methyl-8,9,10,11-tetrahydropy...)
Show SMILES CN1CCc2c(C1)sc1n(Cc3ccc(Cl)cc3)c(=O)n3ncnc3c21
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n/an/a 1.00E+3n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against recombinant human calpain 1


J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM289669
PNG
(6-(4-Chlorobenzyl)-9-(cyclopropanecarbonyl)-8,9,10...)
Show SMILES Clc1ccc(Cn2c3sc4CN(CCc4c3c3ncnn3c2=O)C(=O)C2CC2)cc1
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n/an/a 1.20E+3n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL




J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM32203
PNG
(8-quinolinol | CHEMBL310555 | US9394254, 6 | cid_1...)
Show SMILES Oc1cccc2cccnc12
Show InChI InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H
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n/an/a 1.27E+3n/an/an/an/an/an/a



Northern Illinois University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human N-terminal GST/His6-tagged methionine aminopeptidase 2 expressed in baculovirus infected sf9 cells using ...


Bioorg Med Chem 25: 813-824 (2017)


Article DOI: 10.1016/j.bmc.2016.11.013
More data for this
Ligand-Target Pair
DNA polymerase beta


(Homo sapiens (Human))
BDBM50164648
PNG
(2'-deoxythymidine triphosphate | 5'-TTP | CHEMBL36...)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



Gilead Sciences

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1840-1847 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.037
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM289621
PNG
(6-(4-Methoxybenzyl)-9-((tetrahydro-2H-pyran-4-yl)m...)
Show SMILES COc1ccc(Cn2c3sc4CN(CC5CCOCC5)CCc4c3c3ncnn3c2=O)cc1
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n/an/a 1.60E+3n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Affinity towards human 5-hydroxytryptamine 3 serotonin receptor


J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM289647
PNG
(11,11-Difluoro-6-(4-methoxybenzyl)-9-((tetrahydro-...)
Show SMILES COc1ccc(Cn2c3sc4CN(CC5CCOCC5)CC(F)(F)c4c3c3ncnn3c2=O)cc1
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n/an/a 1.70E+3n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL




J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM50065785
PNG
(2-Methyl-quinolin-8-ol | CHEMBL316892)
Show SMILES Cc1ccc2cccc(O)c2n1
Show InChI InChI=1S/C10H9NO/c1-7-5-6-8-3-2-4-9(12)10(8)11-7/h2-6,12H,1H3
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n/an/a 2.03E+3n/an/an/an/an/an/a



Northern Illinois University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human N-terminal GST/His6-tagged methionine aminopeptidase 2 expressed in baculovirus infected sf9 cells using ...


Bioorg Med Chem 25: 813-824 (2017)


Article DOI: 10.1016/j.bmc.2016.11.013
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM289621
PNG
(6-(4-Methoxybenzyl)-9-((tetrahydro-2H-pyran-4-yl)m...)
Show SMILES COc1ccc(Cn2c3sc4CN(CC5CCOCC5)CCc4c3c3ncnn3c2=O)cc1
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n/an/a 2.20E+3n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibitory activity against chymotrypsinogen; Range 1-10 uM


J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Phosphodiesterase 11A


(Homo sapiens (Human))
BDBM292797
PNG
(US10105367, Example 82)
Show SMILES Clc1ccc(Cn2c3sc4CCCCc4c3c3ncnn3c2=O)cc1
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n/an/a 2.30E+3n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL




J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM289653
PNG
(6-(2-Fluoro-4-methoxybenzyl)-9-((tetrahydro-2H-pyr...)
Show SMILES COc1ccc(Cn2c3sc4CN(CC5CCOCC5)CCc4c3c3ncnn3c2=O)c(F)c1
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n/an/a 2.70E+3n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL




J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM292797
PNG
(US10105367, Example 82)
Show SMILES Clc1ccc(Cn2c3sc4CCCCc4c3c3ncnn3c2=O)cc1
PDB
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n/an/a 3.50E+3n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Binding affinity to human Sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand


J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM292797
PNG
(US10105367, Example 82)
Show SMILES Clc1ccc(Cn2c3sc4CCCCc4c3c3ncnn3c2=O)cc1
PDB

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n/an/a 3.90E+3n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL




J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM292797
PNG
(US10105367, Example 82)
Show SMILES Clc1ccc(Cn2c3sc4CCCCc4c3c3ncnn3c2=O)cc1
PDB
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n/an/a 4.10E+3n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL




J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM289671
PNG
(9-(2,2-Difluorocyclopropanecarbonyl)-6-(4-methoxyb...)
Show SMILES COc1ccc(Cn2c3sc4CN(CCc4c3c3ncnn3c2=O)C(=O)C2CC2(F)F)cc1
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n/an/a 4.90E+3n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL




J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM292797
PNG
(US10105367, Example 82)
Show SMILES Clc1ccc(Cn2c3sc4CCCCc4c3c3ncnn3c2=O)cc1
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n/an/a 6.30E+3n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL




J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM289653
PNG
(6-(2-Fluoro-4-methoxybenzyl)-9-((tetrahydro-2H-pyr...)
Show SMILES COc1ccc(Cn2c3sc4CN(CC5CCOCC5)CCc4c3c3ncnn3c2=O)c(F)c1
PDB
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n/an/a 7.90E+3n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand


J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Phosphodiesterase 8


(Homo sapiens (Human))
BDBM289653
PNG
(6-(2-Fluoro-4-methoxybenzyl)-9-((tetrahydro-2H-pyr...)
Show SMILES COc1ccc(Cn2c3sc4CN(CC5CCOCC5)CCc4c3c3ncnn3c2=O)c(F)c1
PDB
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n/an/a 8.40E+3n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL




J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM289647
PNG
(11,11-Difluoro-6-(4-methoxybenzyl)-9-((tetrahydro-...)
Show SMILES COc1ccc(Cn2c3sc4CN(CC5CCOCC5)CC(F)(F)c4c3c3ncnn3c2=O)cc1
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n/an/a 9.20E+3n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand


J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM289653
PNG
(6-(2-Fluoro-4-methoxybenzyl)-9-((tetrahydro-2H-pyr...)
Show SMILES COc1ccc(Cn2c3sc4CN(CC5CCOCC5)CCc4c3c3ncnn3c2=O)c(F)c1
PDB

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n/an/a 9.30E+3n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL




J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
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