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PubMed code 18243695

Compile data set for download or QSAR
Found 44 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Neprilysin


(Homo sapiens (Human))
BDBM50411606
PNG
(CHEMBL254282)
Show SMILES CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(Oc2ccccc2)cc1)C(O)=O
Show InChI InChI=1S/C21H25NO4S/c1-3-14(2)19(27)20(23)22-18(21(24)25)13-15-9-11-17(12-10-15)26-16-7-5-4-6-8-16/h4-12,14,18-19,27H,3,13H2,1-2H3,(H,22,23)(H,24,25)/t14-,18+,19+/m1/s1
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10n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NEP by fluorescence assay


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50411608
PNG
(CHEMBL400527)
Show SMILES CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1cccc2ccccc12)C(O)=O
Show InChI InChI=1S/C19H23NO3S/c1-3-12(2)17(24)18(21)20-16(19(22)23)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12,16-17,24H,3,11H2,1-2H3,(H,20,21)(H,22,23)/t12-,16+,17+/m1/s1
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12n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NEP by fluorescence assay


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50411598
PNG
(CHEMBL401397)
Show SMILES CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1cccc(c1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C21H25NO3S/c1-3-14(2)19(26)20(23)22-18(21(24)25)13-15-8-7-11-17(12-15)16-9-5-4-6-10-16/h4-12,14,18-19,26H,3,13H2,1-2H3,(H,22,23)(H,24,25)/t14-,18+,19+/m1/s1
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19n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NEP by fluorescence assay


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50411605
PNG
(CHEMBL252391)
Show SMILES CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C21H25NO3S/c1-3-14(2)19(26)20(23)22-18(21(24)25)13-15-9-11-17(12-10-15)16-7-5-4-6-8-16/h4-12,14,18-19,26H,3,13H2,1-2H3,(H,22,23)(H,24,25)/t14-,18+,19+/m1/s1
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27n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NEP by fluorescence assay


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50411613
PNG
(CHEMBL400526)
Show SMILES CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C15H21NO3S/c1-3-10(2)13(20)14(17)16-12(15(18)19)9-11-7-5-4-6-8-11/h4-8,10,12-13,20H,3,9H2,1-2H3,(H,16,17)(H,18,19)/t10-,12+,13+/m1/s1
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35n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NEP by fluorescence assay


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50411599
PNG
(CHEMBL254495)
Show SMILES CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1cccc(OCc2ccccc2)c1)C(O)=O
Show InChI InChI=1S/C22H27NO4S/c1-3-15(2)20(28)21(24)23-19(22(25)26)13-17-10-7-11-18(12-17)27-14-16-8-5-4-6-9-16/h4-12,15,19-20,28H,3,13-14H2,1-2H3,(H,23,24)(H,25,26)/t15-,19+,20+/m1/s1
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37n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NEP by fluorescence assay


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50411607
PNG
(CHEMBL253428)
Show SMILES CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(O)=O
Show InChI InChI=1S/C19H23NO3S/c1-3-12(2)17(24)18(21)20-16(19(22)23)11-13-8-9-14-6-4-5-7-15(14)10-13/h4-10,12,16-17,24H,3,11H2,1-2H3,(H,20,21)(H,22,23)/t12-,16+,17+/m1/s1
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46n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NEP by fluorescence assay


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50411617
PNG
(CHEMBL253224)
Show SMILES CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C15H21NO4S/c1-3-9(2)13(21)14(18)16-12(15(19)20)8-10-4-6-11(17)7-5-10/h4-7,9,12-13,17,21H,3,8H2,1-2H3,(H,16,18)(H,19,20)/t9-,12+,13+/m1/s1
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75n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NEP by fluorescence assay


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50411603
PNG
(CHEMBL398771)
Show SMILES CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2ccc(F)cc2F)cc1)C(O)=O
Show InChI InChI=1S/C22H25F2NO4S/c1-3-13(2)20(30)21(26)25-19(22(27)28)10-14-4-8-17(9-5-14)29-12-15-6-7-16(23)11-18(15)24/h4-9,11,13,19-20,30H,3,10,12H2,1-2H3,(H,25,26)(H,27,28)/t13-,19+,20+/m1/s1
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75n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NEP by fluorescence assay


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50411616
PNG
(CHEMBL252003)
Show SMILES CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1cccc(Oc2ccccc2)c1)C(O)=O
Show InChI InChI=1S/C21H25NO4S/c1-3-14(2)19(27)20(23)22-18(21(24)25)13-15-8-7-11-17(12-15)26-16-9-5-4-6-10-16/h4-12,14,18-19,27H,3,13H2,1-2H3,(H,22,23)(H,24,25)/t14-,18+,19+/m1/s1
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79n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NEP by fluorescence assay


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50411610
PNG
(CHEMBL254493)
Show SMILES CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccccc1OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C22H27NO4S/c1-3-15(2)20(28)21(24)23-18(22(25)26)13-17-11-7-8-12-19(17)27-14-16-9-5-4-6-10-16/h4-12,15,18,20,28H,3,13-14H2,1-2H3,(H,23,24)(H,25,26)/t15-,18+,20+/m1/s1
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120n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NEP by fluorescence assay


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50411611
PNG
(CHEMBL251804)
Show SMILES CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccccc1Oc1ccccc1)C(O)=O
Show InChI InChI=1S/C21H25NO4S/c1-3-14(2)19(27)20(23)22-17(21(24)25)13-15-9-7-8-12-18(15)26-16-10-5-4-6-11-16/h4-12,14,17,19,27H,3,13H2,1-2H3,(H,22,23)(H,24,25)/t14-,17+,19+/m1/s1
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180n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NEP by fluorescence assay


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50411601
PNG
(CHEMBL254911)
Show SMILES CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2ccc(F)cc2)cc1)C(O)=O
Show InChI InChI=1S/C22H26FNO4S/c1-3-14(2)20(29)21(25)24-19(22(26)27)12-15-6-10-18(11-7-15)28-13-16-4-8-17(23)9-5-16/h4-11,14,19-20,29H,3,12-13H2,1-2H3,(H,24,25)(H,26,27)/t14-,19+,20+/m1/s1
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180n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NEP by fluorescence assay


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50411614
PNG
(CHEMBL398545)
Show SMILES CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccccc1-c1ccccc1)C(O)=O
Show InChI InChI=1S/C21H25NO3S/c1-3-14(2)19(26)20(23)22-18(21(24)25)13-16-11-7-8-12-17(16)15-9-5-4-6-10-15/h4-12,14,18-19,26H,3,13H2,1-2H3,(H,22,23)(H,24,25)/t14-,18+,19+/m1/s1
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190n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NEP by fluorescence assay


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50411612
PNG
(CHEMBL254703)
Show SMILES CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(O)=O
Show InChI InChI=1S/C22H27NO4S/c1-3-15(2)20(28)21(24)23-19(22(25)26)13-16-9-11-18(12-10-16)27-14-17-7-5-4-6-8-17/h4-12,15,19-20,28H,3,13-14H2,1-2H3,(H,23,24)(H,25,26)/t15-,19+,20+/m1/s1
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300n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NEP by fluorescence assay


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50411617
PNG
(CHEMBL253224)
Show SMILES CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C15H21NO4S/c1-3-9(2)13(21)14(18)16-12(15(19)20)8-10-4-6-11(17)7-5-10/h4-7,9,12-13,17,21H,3,8H2,1-2H3,(H,16,18)(H,19,20)/t9-,12+,13+/m1/s1
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350n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CpA by fluorescence assay


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50411613
PNG
(CHEMBL400526)
Show SMILES CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C15H21NO3S/c1-3-10(2)13(20)14(17)16-12(15(18)19)9-11-7-5-4-6-8-11/h4-8,10,12-13,20H,3,9H2,1-2H3,(H,16,17)(H,18,19)/t10-,12+,13+/m1/s1
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530n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CpA by fluorescence assay


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50411609
PNG
(CHEMBL251808)
Show SMILES CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2ccc(F)c(F)c2)cc1)C(O)=O
Show InChI InChI=1S/C22H25F2NO4S/c1-3-13(2)20(30)21(26)25-19(22(27)28)11-14-4-7-16(8-5-14)29-12-15-6-9-17(23)18(24)10-15/h4-10,13,19-20,30H,3,11-12H2,1-2H3,(H,25,26)(H,27,28)/t13-,19+,20+/m1/s1
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640n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NEP by fluorescence assay


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50411602
PNG
(CHEMBL254900)
Show SMILES CC[C@@H](C)[C@H](S)C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C9H17NO3S/c1-4-5(2)7(14)8(11)10-6(3)9(12)13/h5-7,14H,4H2,1-3H3,(H,10,11)(H,12,13)/t5-,6+,7+/m1/s1
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950n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NEP by fluorescence assay


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50411600
PNG
(CHEMBL251809)
Show SMILES CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2ccc(cc2)C(F)(F)F)cc1)C(O)=O
Show InChI InChI=1S/C23H26F3NO4S/c1-3-14(2)20(32)21(28)27-19(22(29)30)12-15-6-10-18(11-7-15)31-13-16-4-8-17(9-5-16)23(24,25)26/h4-11,14,19-20,32H,3,12-13H2,1-2H3,(H,27,28)(H,29,30)/t14-,19+,20+/m1/s1
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1.50E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NEP by fluorescence assay


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50411610
PNG
(CHEMBL254493)
Show SMILES CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccccc1OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C22H27NO4S/c1-3-15(2)20(28)21(24)23-18(22(25)26)13-17-11-7-8-12-19(17)27-14-16-9-5-4-6-10-16/h4-12,15,18,20,28H,3,13-14H2,1-2H3,(H,23,24)(H,25,26)/t15-,18+,20+/m1/s1
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1.60E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CpA by fluorescence assay


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50411603
PNG
(CHEMBL398771)
Show SMILES CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2ccc(F)cc2F)cc1)C(O)=O
Show InChI InChI=1S/C22H25F2NO4S/c1-3-13(2)20(30)21(26)25-19(22(27)28)10-14-4-8-17(9-5-14)29-12-15-6-7-16(23)11-18(15)24/h4-9,11,13,19-20,30H,3,10,12H2,1-2H3,(H,25,26)(H,27,28)/t13-,19+,20+/m1/s1
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1.90E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CpA by fluorescence assay


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50411611
PNG
(CHEMBL251804)
Show SMILES CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccccc1Oc1ccccc1)C(O)=O
Show InChI InChI=1S/C21H25NO4S/c1-3-14(2)19(27)20(23)22-17(21(24)25)13-15-9-7-8-12-18(15)26-16-10-5-4-6-11-16/h4-12,14,17,19,27H,3,13H2,1-2H3,(H,22,23)(H,24,25)/t14-,17+,19+/m1/s1
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2.30E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CpA by fluorescence assay


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50411609
PNG
(CHEMBL251808)
Show SMILES CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2ccc(F)c(F)c2)cc1)C(O)=O
Show InChI InChI=1S/C22H25F2NO4S/c1-3-13(2)20(30)21(26)25-19(22(27)28)11-14-4-7-16(8-5-14)29-12-15-6-9-17(23)18(24)10-15/h4-10,13,19-20,30H,3,11-12H2,1-2H3,(H,25,26)(H,27,28)/t13-,19+,20+/m1/s1
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3.30E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CpA by fluorescence assay


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50411608
PNG
(CHEMBL400527)
Show SMILES CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1cccc2ccccc12)C(O)=O
Show InChI InChI=1S/C19H23NO3S/c1-3-12(2)17(24)18(21)20-16(19(22)23)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12,16-17,24H,3,11H2,1-2H3,(H,20,21)(H,22,23)/t12-,16+,17+/m1/s1
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3.60E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CpA by fluorescence assay


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50411600
PNG
(CHEMBL251809)
Show SMILES CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2ccc(cc2)C(F)(F)F)cc1)C(O)=O
Show InChI InChI=1S/C23H26F3NO4S/c1-3-14(2)20(32)21(28)27-19(22(29)30)12-15-6-10-18(11-7-15)31-13-16-4-8-17(9-5-16)23(24,25)26/h4-11,14,19-20,32H,3,12-13H2,1-2H3,(H,27,28)(H,29,30)/t14-,19+,20+/m1/s1
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4.60E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CpA by fluorescence assay


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50411612
PNG
(CHEMBL254703)
Show SMILES CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(O)=O
Show InChI InChI=1S/C22H27NO4S/c1-3-15(2)20(28)21(24)23-19(22(25)26)13-16-9-11-18(12-10-16)27-14-17-7-5-4-6-8-17/h4-12,15,19-20,28H,3,13-14H2,1-2H3,(H,23,24)(H,25,26)/t15-,19+,20+/m1/s1
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4.60E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CpA by fluorescence assay


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50411598
PNG
(CHEMBL401397)
Show SMILES CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1cccc(c1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C21H25NO3S/c1-3-14(2)19(26)20(23)22-18(21(24)25)13-15-8-7-11-17(12-15)16-9-5-4-6-10-16/h4-12,14,18-19,26H,3,13H2,1-2H3,(H,22,23)(H,24,25)/t14-,18+,19+/m1/s1
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5.00E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CpA by fluorescence assay


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50411599
PNG
(CHEMBL254495)
Show SMILES CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1cccc(OCc2ccccc2)c1)C(O)=O
Show InChI InChI=1S/C22H27NO4S/c1-3-15(2)20(28)21(24)23-19(22(25)26)13-17-10-7-11-18(12-17)27-14-16-8-5-4-6-9-16/h4-12,15,19-20,28H,3,13-14H2,1-2H3,(H,23,24)(H,25,26)/t15-,19+,20+/m1/s1
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5.00E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CpA by fluorescence assay


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50411615
PNG
(CHEMBL401086)
Show SMILES CC[C@@H](C)[C@H](S)C(=O)NCC(O)=O
Show InChI InChI=1S/C8H15NO3S/c1-3-5(2)7(13)8(12)9-4-6(10)11/h5,7,13H,3-4H2,1-2H3,(H,9,12)(H,10,11)/t5-,7+/m1/s1
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5.10E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NEP by fluorescence assay


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50411607
PNG
(CHEMBL253428)
Show SMILES CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(O)=O
Show InChI InChI=1S/C19H23NO3S/c1-3-12(2)17(24)18(21)20-16(19(22)23)11-13-8-9-14-6-4-5-7-15(14)10-13/h4-10,12,16-17,24H,3,11H2,1-2H3,(H,20,21)(H,22,23)/t12-,16+,17+/m1/s1
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7.20E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CpA by fluorescence assay


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50411606
PNG
(CHEMBL254282)
Show SMILES CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(Oc2ccccc2)cc1)C(O)=O
Show InChI InChI=1S/C21H25NO4S/c1-3-14(2)19(27)20(23)22-18(21(24)25)13-15-9-11-17(12-10-15)26-16-7-5-4-6-8-16/h4-12,14,18-19,27H,3,13H2,1-2H3,(H,22,23)(H,24,25)/t14-,18+,19+/m1/s1
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8.90E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CpA by fluorescence assay


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50411614
PNG
(CHEMBL398545)
Show SMILES CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccccc1-c1ccccc1)C(O)=O
Show InChI InChI=1S/C21H25NO3S/c1-3-14(2)19(26)20(23)22-18(21(24)25)13-16-11-7-8-12-17(16)15-9-5-4-6-10-15/h4-12,14,18-19,26H,3,13H2,1-2H3,(H,22,23)(H,24,25)/t14-,18+,19+/m1/s1
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9.90E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CpA by fluorescence assay


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50411602
PNG
(CHEMBL254900)
Show SMILES CC[C@@H](C)[C@H](S)C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C9H17NO3S/c1-4-5(2)7(14)8(11)10-6(3)9(12)13/h5-7,14H,4H2,1-3H3,(H,10,11)(H,12,13)/t5-,6+,7+/m1/s1
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1.10E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CpA by fluorescence assay


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50411604
PNG
(CHEMBL252009)
Show SMILES CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc1)C(O)=O
Show InChI InChI=1S/C24H25F6NO4S/c1-3-13(2)20(36)21(32)31-19(22(33)34)10-14-4-6-18(7-5-14)35-12-15-8-16(23(25,26)27)11-17(9-15)24(28,29)30/h4-9,11,13,19-20,36H,3,10,12H2,1-2H3,(H,31,32)(H,33,34)/t13-,19+,20+/m1/s1
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1.10E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NEP by fluorescence assay


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50411604
PNG
(CHEMBL252009)
Show SMILES CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc1)C(O)=O
Show InChI InChI=1S/C24H25F6NO4S/c1-3-13(2)20(36)21(32)31-19(22(33)34)10-14-4-6-18(7-5-14)35-12-15-8-16(23(25,26)27)11-17(9-15)24(28,29)30/h4-9,11,13,19-20,36H,3,10,12H2,1-2H3,(H,31,32)(H,33,34)/t13-,19+,20+/m1/s1
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1.10E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CpA by fluorescence assay


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50411605
PNG
(CHEMBL252391)
Show SMILES CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C21H25NO3S/c1-3-14(2)19(26)20(23)22-18(21(24)25)13-15-9-11-17(12-10-15)16-7-5-4-6-8-16/h4-12,14,18-19,26H,3,13H2,1-2H3,(H,22,23)(H,24,25)/t14-,18+,19+/m1/s1
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1.10E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CpA by fluorescence assay


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50411616
PNG
(CHEMBL252003)
Show SMILES CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1cccc(Oc2ccccc2)c1)C(O)=O
Show InChI InChI=1S/C21H25NO4S/c1-3-14(2)19(27)20(23)22-18(21(24)25)13-15-8-7-11-17(12-15)26-16-9-5-4-6-10-16/h4-12,14,18-19,27H,3,13H2,1-2H3,(H,22,23)(H,24,25)/t14-,18+,19+/m1/s1
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1.40E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CpA by fluorescence assay


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50411601
PNG
(CHEMBL254911)
Show SMILES CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2ccc(F)cc2)cc1)C(O)=O
Show InChI InChI=1S/C22H26FNO4S/c1-3-14(2)20(29)21(25)24-19(22(26)27)12-15-6-10-18(11-7-15)28-13-16-4-8-17(23)9-5-16/h4-11,14,19-20,29H,3,12-13H2,1-2H3,(H,24,25)(H,26,27)/t14-,19+,20+/m1/s1
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1.60E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CpA by fluorescence assay


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50411615
PNG
(CHEMBL401086)
Show SMILES CC[C@@H](C)[C@H](S)C(=O)NCC(O)=O
Show InChI InChI=1S/C8H15NO3S/c1-3-5(2)7(13)8(12)9-4-6(10)11/h5,7,13H,3-4H2,1-2H3,(H,9,12)(H,10,11)/t5-,7+/m1/s1
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3.50E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CpA by fluorescence assay


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme 2


(Homo sapiens (Human))
BDBM21489
PNG
((2S)-2-{[(1S)-1-carboxy-2-{1-[(3,5-dichlorophenyl)...)
Show SMILES CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C19H23Cl2N3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/t16-,17-/m0/s1
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n/an/a 0.440n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ACE2


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Angiotensin-converting enzyme 2


(Homo sapiens (Human))
BDBM50233797
PNG
(CHEMBL436639 | DX-600)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(C)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)CNC(=O)CN)[C@@H](C)O
Show InChI InChI=1S/C140H184N34O39S2/c1-72(2)50-100-137(211)172-47-15-25-110(172)134(208)167-104(68-176)128(202)168-105(130(204)159-98(57-81-64-145-71-152-81)125(199)166-103(67-175)127(201)157-94(52-76-28-36-83(180)37-29-76)122(196)160-99(58-115(188)189)118(192)151-61-73(3)177)69-214-215-70-106(169-135(209)117(74(4)178)170-126(200)96(54-78-32-40-85(182)41-33-78)162-132(206)108-23-14-49-174(108)139(213)102(59-116(190)191)165-133(207)109-24-12-46-171(109)136(210)92(42-43-114(186)187)153-113(185)66-150-112(184)65-149-111(183)60-142)129(203)155-90(20-9-10-44-141)119(193)158-97(55-79-62-147-88-18-7-5-16-86(79)88)124(198)164-101(56-80-63-148-89-19-8-6-17-87(80)89)138(212)173-48-13-22-107(173)131(205)161-95(53-77-30-38-84(181)39-31-77)123(197)156-93(51-75-26-34-82(179)35-27-75)121(195)154-91(120(194)163-100)21-11-45-146-140(143)144/h5-8,16-19,26-41,62-64,71-72,74,90-110,117,147-148,175-176,178-182H,9-15,20-25,42-61,65-70,141-142H2,1-4H3,(H,145,152)(H,149,183)(H,150,184)(H,151,192)(H,153,185)(H,154,195)(H,155,203)(H,156,197)(H,157,201)(H,158,193)(H,159,204)(H,160,196)(H,161,205)(H,162,206)(H,163,194)(H,164,198)(H,165,207)(H,166,199)(H,167,208)(H,168,202)(H,169,209)(H,170,200)(H,186,187)(H,188,189)(H,190,191)(H4,143,144,146)/t74-,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,117+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ACE2


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme 2


(Homo sapiens (Human))
BDBM50233798
PNG
(CHEMBL398940 | N-(2-aminoethyl)-1-aziridine-ethana...)
Show SMILES NCCNCCN1CC1
Show InChI InChI=1S/C6H15N3/c7-1-2-8-3-4-9-5-6-9/h8H,1-7H2
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n/an/a 5.70E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ACE2


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme 2


(Homo sapiens (Human))
BDBM52871
PNG
((E)-3-[5-(5-Chloro-2-methyl-phenyl)-furan-2-yl]-2-...)
Show SMILES Cc1nnc(SC(=Cc2ccc(o2)-c2cc(Cl)ccc2C)C(O)=O)[nH]1
Show InChI InChI=1S/C17H14ClN3O3S/c1-9-3-4-11(18)7-13(9)14-6-5-12(24-14)8-15(16(22)23)25-17-19-10(2)20-21-17/h3-8H,1-2H3,(H,22,23)(H,19,20,21)
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n/an/a 6.20E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ACE2


Bioorg Med Chem Lett 18: 1681-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.046
BindingDB Entry DOI: 10.7270/Q29K49Z2
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%