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Compile Data Set for Download or QSAR

Found 401 hits with Last Name = 'nechuta' and Initial = 't'   
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
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362726
PNG
(CHEMBL1939796)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCC(CN)CC3)c2c1
Show InChI InChI=1S/C19H25N5O/c1-11-8-14(25-3)9-15-17(11)21-19-16(12(2)22-23-19)18(15)24-6-4-13(10-20)5-7-24/h8-9,13H,4-7,10,20H2,1-3H3,(H,21,22,23)
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0.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362722
PNG
(CHEMBL1939800)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(NCc3ccncc3)c2c1
Show InChI InChI=1S/C19H19N5O/c1-11-8-14(25-3)9-15-17(11)22-19-16(12(2)23-24-19)18(15)21-10-13-4-6-20-7-5-13/h4-9H,10H2,1-3H3,(H2,21,22,23,24)
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0.600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362728
PNG
(CHEMBL1939794)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCC(N)CC3)c2c1
Show InChI InChI=1S/C18H23N5O/c1-10-8-13(24-3)9-14-16(10)20-18-15(11(2)21-22-18)17(14)23-6-4-12(19)5-7-23/h8-9,12H,4-7,19H2,1-3H3,(H,20,21,22)
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362725
PNG
(CHEMBL1939797)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCC(CC3)C(N)=O)c2c1
Show InChI InChI=1S/C19H23N5O2/c1-10-8-13(26-3)9-14-16(10)21-19-15(11(2)22-23-19)17(14)24-6-4-12(5-7-24)18(20)25/h8-9,12H,4-7H2,1-3H3,(H2,20,25)(H,21,22,23)
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362711
PNG
(CHEMBL1939812)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(OC3CCOCC3)c2c1
Show InChI InChI=1S/C18H21N3O3/c1-10-8-13(22-3)9-14-16(10)19-18-15(11(2)20-21-18)17(14)24-12-4-6-23-7-5-12/h8-9,12H,4-7H2,1-3H3,(H,19,20,21)
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3.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362730
PNG
(CHEMBL1939792)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCN([C@@H](C)C3)C(N)=O)c2c1 |r|
Show InChI InChI=1S/C19H24N6O2/c1-10-7-13(27-4)8-14-16(10)21-18-15(12(3)22-23-18)17(14)24-5-6-25(19(20)26)11(2)9-24/h7-8,11H,5-6,9H2,1-4H3,(H2,20,26)(H,21,22,23)/t11-/m0/s1
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3.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362733
PNG
(CHEMBL1939789)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCCOCC3)c2c1
Show InChI InChI=1S/C18H22N4O2/c1-11-9-13(23-3)10-14-16(11)19-18-15(12(2)20-21-18)17(14)22-5-4-7-24-8-6-22/h9-10H,4-8H2,1-3H3,(H,19,20,21)
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3.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362716
PNG
(CHEMBL1939807)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(NCC3CNCCO3)c2c1
Show InChI InChI=1S/C18H23N5O2/c1-10-6-12(24-3)7-14-16(10)21-18-15(11(2)22-23-18)17(14)20-9-13-8-19-4-5-25-13/h6-7,13,19H,4-5,8-9H2,1-3H3,(H2,20,21,22,23)
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5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362721
PNG
(CHEMBL1939801)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(NCc3ccccn3)c2c1
Show InChI InChI=1S/C19H19N5O/c1-11-8-14(25-3)9-15-17(11)22-19-16(12(2)23-24-19)18(15)21-10-13-6-4-5-7-20-13/h4-9H,10H2,1-3H3,(H2,21,22,23,24)
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6n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362729
PNG
(CHEMBL1939793)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCOC(CO)C3)c2c1
Show InChI InChI=1S/C18H22N4O3/c1-10-6-12(24-3)7-14-16(10)19-18-15(11(2)20-21-18)17(14)22-4-5-25-13(8-22)9-23/h6-7,13,23H,4-5,8-9H2,1-3H3,(H,19,20,21)
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9.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362709
PNG
(CHEMBL1939782)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCNCC3)c2c1
Show InChI InChI=1S/C17H21N5O/c1-10-8-12(23-3)9-13-15(10)19-17-14(11(2)20-21-17)16(13)22-6-4-18-5-7-22/h8-9,18H,4-7H2,1-3H3,(H,19,20,21)
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11n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362710
PNG
(CHEMBL1939803)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(NC3CCOCC3)c2c1
Show InChI InChI=1S/C18H22N4O2/c1-10-8-13(23-3)9-14-16(10)20-18-15(11(2)21-22-18)17(14)19-12-4-6-24-7-5-12/h8-9,12H,4-7H2,1-3H3,(H2,19,20,21,22)
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12n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362727
PNG
(CHEMBL1939795)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCC(O)CC3)c2c1
Show InChI InChI=1S/C18H22N4O2/c1-10-8-13(24-3)9-14-16(10)19-18-15(11(2)20-21-18)17(14)22-6-4-12(23)5-7-22/h8-9,12,23H,4-7H2,1-3H3,(H,19,20,21)
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14n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362731
PNG
(CHEMBL1939791)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCCNCC3)c2c1
Show InChI InChI=1S/C18H23N5O/c1-11-9-13(24-3)10-14-16(11)20-18-15(12(2)21-22-18)17(14)23-7-4-5-19-6-8-23/h9-10,19H,4-8H2,1-3H3,(H,20,21,22)
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15n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362713
PNG
(CHEMBL1939810)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(NCC3CCNCC3)c2c1
Show InChI InChI=1S/C19H25N5O/c1-11-8-14(25-3)9-15-17(11)22-19-16(12(2)23-24-19)18(15)21-10-13-4-6-20-7-5-13/h8-9,13,20H,4-7,10H2,1-3H3,(H2,21,22,23,24)
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15n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362734
PNG
(CHEMBL1939788)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCOCC3)c2c1
Show InChI InChI=1S/C17H20N4O2/c1-10-8-12(22-3)9-13-15(10)18-17-14(11(2)19-20-17)16(13)21-4-6-23-7-5-21/h8-9H,4-7H2,1-3H3,(H,18,19,20)
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23n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362724
PNG
(CHEMBL1939798)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCC(CC3)NC(N)=O)c2c1
Show InChI InChI=1S/C19H24N6O2/c1-10-8-13(27-3)9-14-16(10)22-18-15(11(2)23-24-18)17(14)25-6-4-12(5-7-25)21-19(20)26/h8-9,12H,4-7H2,1-3H3,(H3,20,21,26)(H,22,23,24)
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27n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362723
PNG
(CHEMBL1939799)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCCC(CO)C3)c2c1
Show InChI InChI=1S/C19H24N4O2/c1-11-7-14(25-3)8-15-17(11)20-19-16(12(2)21-22-19)18(15)23-6-4-5-13(9-23)10-24/h7-8,13,24H,4-6,9-10H2,1-3H3,(H,20,21,22)
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29n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362737
PNG
(CHEMBL1939785)
Show SMILES Cc1n[nH]c2nc3c(C)cc(Cl)cc3c(N3CCNCC3)c12
Show InChI InChI=1S/C16H18ClN5/c1-9-7-11(17)8-12-14(9)19-16-13(10(2)20-21-16)15(12)22-5-3-18-4-6-22/h7-8,18H,3-6H2,1-2H3,(H,19,20,21)
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35n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362712
PNG
(CHEMBL1939811)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(N(C)C3CCOCC3)c2c1
Show InChI InChI=1S/C19H24N4O2/c1-11-9-14(24-4)10-15-17(11)20-19-16(12(2)21-22-19)18(15)23(3)13-5-7-25-8-6-13/h9-10,13H,5-8H2,1-4H3,(H,20,21,22)
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41n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362719
PNG
(CHEMBL1939804)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(NCC3CCOCC3)c2c1
Show InChI InChI=1S/C19H24N4O2/c1-11-8-14(24-3)9-15-17(11)21-19-16(12(2)22-23-19)18(15)20-10-13-4-6-25-7-5-13/h8-9,13H,4-7,10H2,1-3H3,(H2,20,21,22,23)
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52n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362714
PNG
(CHEMBL1939809)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(NC3CCNCC3)c2c1
Show InChI InChI=1S/C18H23N5O/c1-10-8-13(24-3)9-14-16(10)21-18-15(11(2)22-23-18)17(14)20-12-4-6-19-7-5-12/h8-9,12,19H,4-7H2,1-3H3,(H2,20,21,22,23)
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55n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362720
PNG
(CHEMBL1939802)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(NCCc3ccncc3)c2c1
Show InChI InChI=1S/C20H21N5O/c1-12-10-15(26-3)11-16-18(12)23-20-17(13(2)24-25-20)19(16)22-9-6-14-4-7-21-8-5-14/h4-5,7-8,10-11H,6,9H2,1-3H3,(H2,22,23,24,25)
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70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362717
PNG
(CHEMBL1939806)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(NCC3CCCCO3)c2c1
Show InChI InChI=1S/C19H24N4O2/c1-11-8-14(24-3)9-15-17(11)21-19-16(12(2)22-23-19)18(15)20-10-13-6-4-5-7-25-13/h8-9,13H,4-7,10H2,1-3H3,(H2,20,21,22,23)
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130n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362732
PNG
(CHEMBL1939790)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCSCC3)c2c1
Show InChI InChI=1S/C17H20N4OS/c1-10-8-12(22-3)9-13-15(10)18-17-14(11(2)19-20-17)16(13)21-4-6-23-7-5-21/h8-9H,4-7H2,1-3H3,(H,18,19,20)
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196n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362715
PNG
(CHEMBL1939808)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(NCC3CN(C)CCO3)c2c1
Show InChI InChI=1S/C19H25N5O2/c1-11-7-13(25-4)8-15-17(11)21-19-16(12(2)22-23-19)18(15)20-9-14-10-24(3)5-6-26-14/h7-8,14H,5-6,9-10H2,1-4H3,(H2,20,21,22,23)
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280n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362735
PNG
(CHEMBL1939787)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCCCC3)c2c1
Show InChI InChI=1S/C18H22N4O/c1-11-9-13(23-3)10-14-16(11)19-18-15(12(2)20-21-18)17(14)22-7-5-4-6-8-22/h9-10H,4-8H2,1-3H3,(H,19,20,21)
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363n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362718
PNG
(CHEMBL1939805)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(NCCC3CCOCC3)c2c1
Show InChI InChI=1S/C20H26N4O2/c1-12-10-15(25-3)11-16-18(12)22-20-17(13(2)23-24-20)19(16)21-7-4-14-5-8-26-9-6-14/h10-11,14H,4-9H2,1-3H3,(H2,21,22,23,24)
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409n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362736
PNG
(CHEMBL1939786)
Show SMILES Cc1n[nH]c2nc3ccc(Cl)cc3c(N3CCNCC3)c12
Show InChI InChI=1S/C15H16ClN5/c1-9-13-14(21-6-4-17-5-7-21)11-8-10(16)2-3-12(11)18-15(13)20-19-9/h2-3,8,17H,4-7H2,1H3,(H,18,19,20)
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419n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362738
PNG
(CHEMBL1939784)
Show SMILES Cc1n[nH]c2nc3ccccc3c(N3CCNCC3)c12
Show InChI InChI=1S/C15H17N5/c1-10-13-14(20-8-6-16-7-9-20)11-4-2-3-5-12(11)17-15(13)19-18-10/h2-5,16H,6-9H2,1H3,(H,17,18,19)
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550n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50362739
PNG
(CHEMBL1939783)
Show SMILES COc1ccc2nc3[nH]nc(C)c3c(N3CCNCC3)c2c1
Show InChI InChI=1S/C16H19N5O/c1-10-14-15(21-7-5-17-6-8-21)12-9-11(22-2)3-4-13(12)18-16(14)20-19-10/h3-4,9,17H,5-8H2,1-2H3,(H,18,19,20)
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585n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50362710
PNG
(CHEMBL1939803)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(NC3CCOCC3)c2c1
Show InChI InChI=1S/C18H22N4O2/c1-10-8-13(23-3)9-14-16(10)20-18-15(11(2)21-22-18)17(14)19-12-4-6-24-7-5-12/h8-9,12H,4-7H2,1-3H3,(H2,19,20,21,22)
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1.73E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE5A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50362709
PNG
(CHEMBL1939782)
Show SMILES COc1cc(C)c2nc3[nH]nc(C)c3c(N3CCNCC3)c2c1
Show InChI InChI=1S/C17H21N5O/c1-10-8-12(23-3)9-13-15(10)19-17-14(11(2)20-21-17)16(13)22-6-4-18-5-7-22/h8-9,18H,4-7H2,1-3H3,(H,19,20,21)
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>1.00E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE5A using [3H]cAMP as substrate by scintillation proximity assay


Bioorg Med Chem Lett 22: 1019-22 (2012)


Article DOI: 10.1016/j.bmcl.2011.11.127
BindingDB Entry DOI: 10.7270/Q2BV7H3J
More data for this
Ligand-Target Pair
Neprilysin


(Oryctolagus cuniculus (rabbit))
BDBM50039513
PNG
((S)-2-((S)-2-Mercaptomethyl-3-phenyl-propionylamin...)
Show SMILES CSC[C@@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C14H19NO3S2/c1-20-9-12(14(17)18)15-13(16)11(8-19)7-10-5-3-2-4-6-10/h2-6,11-12,19H,7-9H2,1H3,(H,15,16)(H,17,18)/t11-,12-/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against neutral endopeptidase (NEP)


J Med Chem 37: 2461-76 (1994)


BindingDB Entry DOI: 10.7270/Q2571B20
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Sus scrofa)
BDBM50285138
PNG
(2-{1-[1-(1-{3-carbamoyl-1-[10,11-dihydro-5H-dibenz...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc12)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C50H62N8O11/c1-6-27(4)43(48(66)56-38(50(68)69)23-31-25-52-35-18-12-11-15-32(31)35)58-47(65)42(26(2)3)57-46(64)37(24-40(61)62)55-45(63)36(21-22-39(51)60)54-49(67)44(53-28(5)59)41-33-16-9-7-13-29(33)19-20-30-14-8-10-17-34(30)41/h7-18,25-27,36-38,41-44,52H,6,19-24H2,1-5H3,(H2,51,60)(H,53,59)(H,54,67)(H,55,63)(H,56,66)(H,57,64)(H,58,65)(H,61,62)(H,68,69)/t27-,36-,37-,38-,42-,43-,44+/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity against ET-A from porcine heart membranes


Bioorg Med Chem Lett 5: 2041-2044 (1995)


Article DOI: 10.1016/0960-894X(95)00349-X
BindingDB Entry DOI: 10.7270/Q26D5TF8
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Sus scrofa)
BDBM50285150
PNG
(2-{1-[1-(1-{3-carbamoyl-1-[10,11-dihydro-5H-dibenz...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc12)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C51H64N8O11/c1-6-27(3)43(48(66)57-39(51(69)70)24-32-26-53-36-19-13-12-16-33(32)36)59-49(67)44(28(4)7-2)58-47(65)38(25-41(62)63)56-46(64)37(22-23-40(52)61)55-50(68)45(54-29(5)60)42-34-17-10-8-14-30(34)20-21-31-15-9-11-18-35(31)42/h8-19,26-28,37-39,42-45,53H,6-7,20-25H2,1-5H3,(H2,52,61)(H,54,60)(H,55,68)(H,56,64)(H,57,66)(H,58,65)(H,59,67)(H,62,63)(H,69,70)/t27-,28-,37-,38-,39-,43-,44-,45+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity against ET-A from porcine heart membranes


Bioorg Med Chem Lett 5: 2041-2044 (1995)


Article DOI: 10.1016/0960-894X(95)00349-X
BindingDB Entry DOI: 10.7270/Q26D5TF8
More data for this
Ligand-Target Pair
Neprilysin


(Oryctolagus cuniculus (rabbit))
BDBM50039541
PNG
((S)-2-((S)-2-Mercaptomethyl-3-naphthalen-1-yl-prop...)
Show SMILES Cc1ccc(CSC[C@@H](NC(=O)[C@@H](CS)Cc2cccc3ccccc23)C(O)=O)cc1
Show InChI InChI=1S/C25H27NO3S2/c1-17-9-11-18(12-10-17)15-31-16-23(25(28)29)26-24(27)21(14-30)13-20-7-4-6-19-5-2-3-8-22(19)20/h2-12,21,23,30H,13-16H2,1H3,(H,26,27)(H,28,29)/t21-,23-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against neutral endopeptidase (NEP)


J Med Chem 37: 2461-76 (1994)


BindingDB Entry DOI: 10.7270/Q2571B20
More data for this
Ligand-Target Pair
Neprilysin


(Oryctolagus cuniculus (rabbit))
BDBM50039499
PNG
((S)-2-((S)-2-Mercaptomethyl-3-phenyl-propionylamin...)
Show SMILES COc1ccc(CSC[C@@H](NC(=O)[C@@H](CS)Cc2ccccc2)C(O)=O)cc1
Show InChI InChI=1S/C21H25NO4S2/c1-26-18-9-7-16(8-10-18)13-28-14-19(21(24)25)22-20(23)17(12-27)11-15-5-3-2-4-6-15/h2-10,17,19,27H,11-14H2,1H3,(H,22,23)(H,24,25)/t17-,19-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against neutral endopeptidase (NEP)


J Med Chem 37: 2461-76 (1994)


BindingDB Entry DOI: 10.7270/Q2571B20
More data for this
Ligand-Target Pair
Neprilysin


(Oryctolagus cuniculus (rabbit))
BDBM50039530
PNG
((S)-3-Ethylsulfanyl-2-((S)-2-mercaptomethyl-3-phen...)
Show SMILES CCSC[C@@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C15H21NO3S2/c1-2-21-10-13(15(18)19)16-14(17)12(9-20)8-11-6-4-3-5-7-11/h3-7,12-13,20H,2,8-10H2,1H3,(H,16,17)(H,18,19)/t12-,13-/m1/s1
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n/an/a 2.40n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against neutral endopeptidase (NEP)


J Med Chem 37: 2461-76 (1994)


BindingDB Entry DOI: 10.7270/Q2571B20
More data for this
Ligand-Target Pair
Neprilysin


(Oryctolagus cuniculus (rabbit))
BDBM50039537
PNG
((R)-2-(2-Mercaptomethyl-pentanoylamino)-4-methylsu...)
Show SMILES CCCC(CS)C(=O)N[C@H](CCSC)C(O)=O
Show InChI InChI=1S/C11H21NO3S2/c1-3-4-8(7-16)10(13)12-9(11(14)15)5-6-17-2/h8-9,16H,3-7H2,1-2H3,(H,12,13)(H,14,15)/t8?,9-/m1/s1
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n/an/a 2.5n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against neutral endopeptidase (NEP)


J Med Chem 37: 2461-76 (1994)


BindingDB Entry DOI: 10.7270/Q2571B20
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50476438
PNG
(CHEMBL233298)
Show SMILES [H][C@]1(CCC[C@H](COC(=O)N2CCC(CC2)N2CCCCC2)N1S(=O)(=O)c1ccc(Cl)cc1)c1cccc(F)c1 |r|
Show InChI InChI=1S/C29H37ClFN3O4S/c30-23-10-12-27(13-11-23)39(36,37)34-26(8-5-9-28(34)22-6-4-7-24(31)20-22)21-38-29(35)33-18-14-25(15-19-33)32-16-2-1-3-17-32/h4,6-7,10-13,20,25-26,28H,1-3,5,8-9,14-19,21H2/t26-,28+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation


Bioorg Med Chem Lett 17: 57-62 (2007)


Article DOI: 10.1016/j.bmcl.2006.09.094
BindingDB Entry DOI: 10.7270/Q2ZP48WP
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Sus scrofa)
BDBM50285133
PNG
(Ac-dBHG-Arg-Asp-Ile-Ile-Trp-OH | CHEMBL411965)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc12)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C52H68N10O10/c1-6-28(3)43(48(68)60-40(51(71)72)25-33-27-56-37-20-13-12-17-34(33)37)62-49(69)44(29(4)7-2)61-47(67)39(26-41(64)65)59-46(66)38(21-14-24-55-52(53)54)58-50(70)45(57-30(5)63)42-35-18-10-8-15-31(35)22-23-32-16-9-11-19-36(32)42/h8-13,15-20,27-29,38-40,42-45,56H,6-7,14,21-26H2,1-5H3,(H,57,63)(H,58,70)(H,59,66)(H,60,68)(H,61,67)(H,62,69)(H,64,65)(H,71,72)(H4,53,54,55)/t28-,29-,38-,39-,40-,43-,44-,45+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity against ET-A from porcine heart membranes


Bioorg Med Chem Lett 5: 2041-2044 (1995)


Article DOI: 10.1016/0960-894X(95)00349-X
BindingDB Entry DOI: 10.7270/Q26D5TF8
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Sus scrofa)
BDBM50285149
PNG
(2-{1-[1-(1-{2-carbamoyl-1-[10,11-dihydro-5H-dibenz...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc12)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C50H62N8O11/c1-6-26(3)42(47(65)56-38(50(68)69)22-31-25-52-35-19-13-12-16-32(31)35)58-48(66)43(27(4)7-2)57-46(64)37(24-40(61)62)54-45(63)36(23-39(51)60)55-49(67)44(53-28(5)59)41-33-17-10-8-14-29(33)20-21-30-15-9-11-18-34(30)41/h8-19,25-27,36-38,41-44,52H,6-7,20-24H2,1-5H3,(H2,51,60)(H,53,59)(H,54,63)(H,55,67)(H,56,65)(H,57,64)(H,58,66)(H,61,62)(H,68,69)/t26-,27-,36-,37-,38-,42-,43-,44+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity against ET-A from porcine heart membranes


Bioorg Med Chem Lett 5: 2041-2044 (1995)


Article DOI: 10.1016/0960-894X(95)00349-X
BindingDB Entry DOI: 10.7270/Q26D5TF8
More data for this
Ligand-Target Pair
Neprilysin


(Oryctolagus cuniculus (rabbit))
BDBM50039508
PNG
((S)-3-Benzylsulfanyl-2-[(S)-3-(4-chloro-phenyl)-2-...)
Show SMILES OC(=O)[C@@H](CSCc1ccccc1)NC(=O)[C@@H](CS)Cc1ccc(Cl)cc1
Show InChI InChI=1S/C20H22ClNO3S2/c21-17-8-6-14(7-9-17)10-16(11-26)19(23)22-18(20(24)25)13-27-12-15-4-2-1-3-5-15/h1-9,16,18,26H,10-13H2,(H,22,23)(H,24,25)/t16-,18-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against neutral endopeptidase (NEP)


J Med Chem 37: 2461-76 (1994)


BindingDB Entry DOI: 10.7270/Q2571B20
More data for this
Ligand-Target Pair
Neprilysin


(Oryctolagus cuniculus (rabbit))
BDBM50039515
PNG
((R)-2-((R)-2-Mercaptomethyl-3-phenyl-propionylamin...)
Show SMILES CSCC[C@@H](NC(=O)[C@H](CS)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C15H21NO3S2/c1-21-8-7-13(15(18)19)16-14(17)12(10-20)9-11-5-3-2-4-6-11/h2-6,12-13,20H,7-10H2,1H3,(H,16,17)(H,18,19)/t12-,13+/m0/s1
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n/an/a 3.5n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against neutral endopeptidase (NEP)


J Med Chem 37: 2461-76 (1994)


BindingDB Entry DOI: 10.7270/Q2571B20
More data for this
Ligand-Target Pair
Neprilysin


(Oryctolagus cuniculus (rabbit))
BDBM50039509
PNG
((R)-2-[(1-Mercaptomethyl-cyclopentanecarbonyl)-ami...)
Show SMILES CSCC[C@@H](NC(=O)C1(CS)CCCC1)C(O)=O
Show InChI InChI=1S/C12H21NO3S2/c1-18-7-4-9(10(14)15)13-11(16)12(8-17)5-2-3-6-12/h9,17H,2-8H2,1H3,(H,13,16)(H,14,15)/t9-/m1/s1
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n/an/a 3.5n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against neutral endopeptidase (NEP)


J Med Chem 37: 2461-76 (1994)


BindingDB Entry DOI: 10.7270/Q2571B20
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50476450
PNG
(CHEMBL233724)
Show SMILES [H][C@]1(CCC[C@H](COC(=O)N2CCC(CC2)N2CCCCC2)N1S(=O)(=O)c1ccc(Cl)cc1)c1cc(F)cc(F)c1
Show InChI InChI=1S/C29H36ClF2N3O4S/c30-22-7-9-27(10-8-22)40(37,38)35-26(5-4-6-28(35)21-17-23(31)19-24(32)18-21)20-39-29(36)34-15-11-25(12-16-34)33-13-2-1-3-14-33/h7-10,17-19,25-26,28H,1-6,11-16,20H2/t26-,28+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation


Bioorg Med Chem Lett 17: 57-62 (2007)


Article DOI: 10.1016/j.bmcl.2006.09.094
BindingDB Entry DOI: 10.7270/Q2ZP48WP
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Sus scrofa)
BDBM50285137
PNG
(2-{1-[1-(1-{5-amino-1-[10,11-dihydro-5H-dibenzo[a,...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc12)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C52H68N8O10/c1-6-29(3)44(49(66)58-41(52(69)70)26-34-28-54-38-21-13-12-18-35(34)38)60-50(67)45(30(4)7-2)59-48(65)40(27-42(62)63)57-47(64)39(22-14-15-25-53)56-51(68)46(55-31(5)61)43-36-19-10-8-16-32(36)23-24-33-17-9-11-20-37(33)43/h8-13,16-21,28-30,39-41,43-46,54H,6-7,14-15,22-27,53H2,1-5H3,(H,55,61)(H,56,68)(H,57,64)(H,58,66)(H,59,65)(H,60,67)(H,62,63)(H,69,70)/t29-,30-,39-,40-,41-,44-,45-,46+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity against ET-A from porcine heart membranes


Bioorg Med Chem Lett 5: 2041-2044 (1995)


Article DOI: 10.1016/0960-894X(95)00349-X
BindingDB Entry DOI: 10.7270/Q26D5TF8
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Sus scrofa)
BDBM50285140
PNG
(2-{1-[1-(1-{2-carbamoyl-1-[10,11-dihydro-5H-dibenz...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc12)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C49H60N8O11/c1-6-26(4)42(47(65)55-37(49(67)68)21-30-24-51-34-18-12-11-15-31(30)34)57-46(64)41(25(2)3)56-45(63)36(23-39(60)61)53-44(62)35(22-38(50)59)54-48(66)43(52-27(5)58)40-32-16-9-7-13-28(32)19-20-29-14-8-10-17-33(29)40/h7-18,24-26,35-37,40-43,51H,6,19-23H2,1-5H3,(H2,50,59)(H,52,58)(H,53,62)(H,54,66)(H,55,65)(H,56,63)(H,57,64)(H,60,61)(H,67,68)/t26-,35-,36-,37-,41-,42-,43+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity against ET-A from porcine heart membranes


Bioorg Med Chem Lett 5: 2041-2044 (1995)


Article DOI: 10.1016/0960-894X(95)00349-X
BindingDB Entry DOI: 10.7270/Q26D5TF8
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Sus scrofa)
BDBM50366384
PNG
(CHEMBL1790448)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc12)[C@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C50H63N7O11/c1-7-26(3)41(46(63)54-38(50(67)68)23-32-25-51-36-20-14-13-17-33(32)36)56-47(64)42(27(4)8-2)55-45(62)37(24-39(60)61)53-48(65)43(28(5)58)57-49(66)44(52-29(6)59)40-34-18-11-9-15-30(34)21-22-31-16-10-12-19-35(31)40/h9-20,25-28,37-38,40-44,51,58H,7-8,21-24H2,1-6H3,(H,52,59)(H,53,65)(H,54,63)(H,55,62)(H,56,64)(H,57,66)(H,60,61)(H,67,68)/t26-,27-,28-,37-,38-,41-,42-,43-,44+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Antagonist activity against ET-A from porcine heart membranes


Bioorg Med Chem Lett 5: 2041-2044 (1995)


Article DOI: 10.1016/0960-894X(95)00349-X
BindingDB Entry DOI: 10.7270/Q26D5TF8
More data for this
Ligand-Target Pair
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