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Compile Data Set for Download or QSAR

Found 62 hits with Last Name = 'serra' and Initial = 'f'   
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
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50007801
PNG
(CHEMBL3233832)
Show SMILES Cl.[H][C@]12Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc(O)c5C(=O)c6c(O)cccc6C(=O)c5c4)c3[C@]([H])(CC(C)=C1)C2 |r,c:54|
Show InChI InChI=1S/C41H42ClN3O5.ClH/c1-23-16-24-18-25(17-23)35-32(19-24)45-31-22-27(42)12-13-28(31)38(35)43-14-7-5-3-2-4-6-8-15-44-41(50)26-20-30-37(34(47)21-26)40(49)36-29(39(30)48)10-9-11-33(36)46;/h9-13,16,20-22,24-25,46-47H,2-8,14-15,17-19H2,1H3,(H,43,45)(H,44,50);1H/t24-,25+;/m0./s1
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 2.70n/an/an/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate assessed as dissociation constant for enzyme-inhibitor complex by Li...

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50007801
PNG
(CHEMBL3233832)
Show SMILES Cl.[H][C@]12Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc(O)c5C(=O)c6c(O)cccc6C(=O)c5c4)c3[C@]([H])(CC(C)=C1)C2 |r,c:54|
Show InChI InChI=1S/C41H42ClN3O5.ClH/c1-23-16-24-18-25(17-23)35-32(19-24)45-31-22-27(42)12-13-28(31)38(35)43-14-7-5-3-2-4-6-8-15-44-41(50)26-20-30-37(34(47)21-26)40(49)36-29(39(30)48)10-9-11-33(36)46;/h9-13,16,20-22,24-25,46-47H,2-8,14-15,17-19H2,1H3,(H,43,45)(H,44,50);1H/t24-,25+;/m0./s1
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 3.40n/an/an/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate assessed as dissociation constant for enzyme-substrate-inhibitor com...

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50379273
PNG
(CHEMBL1994202 | US9238626, (-)-Huprine Y HCl)
Show SMILES CC1=C[C@H]2C[C@@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1|
Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)/t10-,11+/m0/s1
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n/an/a 0.740n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50007795
PNG
(CHEMBL3233826)
Show SMILES Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1|
Show InChI InChI=1S/C37H34ClN3O5.ClH/c1-19-12-20-14-21(13-19)31-28(15-20)41-27-18-23(38)8-9-24(27)34(31)39-10-3-2-4-11-40-37(46)22-16-26-33(30(43)17-22)36(45)32-25(35(26)44)6-5-7-29(32)42;/h5-9,12,16-18,20-21,42-43H,2-4,10-11,13-15H2,1H3,(H,39,41)(H,40,46);1H
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n/an/a 1.10n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM10592
PNG
(7-chloro-15-methyl-10-azatetracyclo[11.3.1.0^{2,11...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1|
Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)
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n/an/a 1.10n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50007796
PNG
(CHEMBL3233827)
Show SMILES Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1|
Show InChI InChI=1S/C38H36ClN3O5.ClH/c1-20-13-21-15-22(14-20)32-29(16-21)42-28-19-24(39)9-10-25(28)35(32)40-11-4-2-3-5-12-41-38(47)23-17-27-34(31(44)18-23)37(46)33-26(36(27)45)7-6-8-30(33)43;/h6-10,13,17-19,21-22,43-44H,2-5,11-12,14-16H2,1H3,(H,40,42)(H,41,47);1H
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n/an/a 1.5n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50007801
PNG
(CHEMBL3233832)
Show SMILES Cl.[H][C@]12Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc(O)c5C(=O)c6c(O)cccc6C(=O)c5c4)c3[C@]([H])(CC(C)=C1)C2 |r,c:54|
Show InChI InChI=1S/C41H42ClN3O5.ClH/c1-23-16-24-18-25(17-23)35-32(19-24)45-31-22-27(42)12-13-28(31)38(35)43-14-7-5-3-2-4-6-8-15-44-41(50)26-20-30-37(34(47)21-26)40(49)36-29(39(30)48)10-9-11-33(36)46;/h9-13,16,20-22,24-25,46-47H,2-8,14-15,17-19H2,1H3,(H,43,45)(H,44,50);1H/t24-,25+;/m0./s1
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n/an/a 2.40n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50007797
PNG
(CHEMBL3233828)
Show SMILES Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1|
Show InChI InChI=1S/C39H38ClN3O5.ClH/c1-21-14-22-16-23(15-21)33-30(17-22)43-29-20-25(40)10-11-26(29)36(33)41-12-5-3-2-4-6-13-42-39(48)24-18-28-35(32(45)19-24)38(47)34-27(37(28)46)8-7-9-31(34)44;/h7-11,14,18-20,22-23,44-45H,2-6,12-13,15-17H2,1H3,(H,41,43)(H,42,48);1H
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n/an/a 3.20n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50007799
PNG
(CHEMBL3233830)
Show SMILES Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1|
Show InChI InChI=1S/C41H42ClN3O5.ClH/c1-23-16-24-18-25(17-23)35-32(19-24)45-31-22-27(42)12-13-28(31)38(35)43-14-7-5-3-2-4-6-8-15-44-41(50)26-20-30-37(34(47)21-26)40(49)36-29(39(30)48)10-9-11-33(36)46;/h9-13,16,20-22,24-25,46-47H,2-8,14-15,17-19H2,1H3,(H,43,45)(H,44,50);1H
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n/an/a 3.60n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50007798
PNG
(CHEMBL3233829)
Show SMILES Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1|
Show InChI InChI=1S/C40H40ClN3O5.ClH/c1-22-15-23-17-24(16-22)34-31(18-23)44-30-21-26(41)11-12-27(30)37(34)42-13-6-4-2-3-5-7-14-43-40(49)25-19-29-36(33(46)20-25)39(48)35-28(38(29)47)9-8-10-32(35)45;/h8-12,15,19-21,23-24,45-46H,2-7,13-14,16-18H2,1H3,(H,42,44)(H,43,49);1H
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n/an/a 4.40n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50007802
PNG
(CHEMBL3234038)
Show SMILES Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1|
Show InChI InChI=1S/C42H44ClN3O5.ClH/c1-24-17-25-19-26(18-24)36-33(20-25)46-32-23-28(43)13-14-29(32)39(36)44-15-8-6-4-2-3-5-7-9-16-45-42(51)27-21-31-38(35(48)22-27)41(50)37-30(40(31)49)11-10-12-34(37)47;/h10-14,17,21-23,25-26,47-48H,2-9,15-16,18-20H2,1H3,(H,44,46)(H,45,51);1H
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n/an/a 7.60n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50007803
PNG
(CHEMBL3234039)
Show SMILES Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1|
Show InChI InChI=1S/C43H46ClN3O5.ClH/c1-25-18-26-20-27(19-25)37-34(21-26)47-33-24-29(44)14-15-30(33)40(37)45-16-9-7-5-3-2-4-6-8-10-17-46-43(52)28-22-32-39(36(49)23-28)42(51)38-31(41(32)50)12-11-13-35(38)48;/h11-15,18,22-24,26-27,48-49H,2-10,16-17,19-21H2,1H3,(H,45,47)(H,46,52);1H
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n/an/a 17n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50007804
PNG
(CHEMBL3234040)
Show SMILES Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCc1ccc(CNC(=O)c2cc(O)c3C(=O)c4c(O)cccc4C(=O)c3c2)cc1 |t:1|
Show InChI InChI=1S/C40H32ClN3O5.ClH/c1-20-11-23-13-24(12-20)34-31(14-23)44-30-17-26(41)9-10-27(30)37(34)42-18-21-5-7-22(8-6-21)19-43-40(49)25-15-29-36(33(46)16-25)39(48)35-28(38(29)47)3-2-4-32(35)45;/h2-11,15-17,23-24,45-46H,12-14,18-19H2,1H3,(H,42,44)(H,43,49);1H
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n/an/a 18n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50007800
PNG
(CHEMBL3233831)
Show SMILES Cl.[H][C@@]12Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc(O)c5C(=O)c6c(O)cccc6C(=O)c5c4)c3[C@@]([H])(CC(C)=C1)C2 |r,c:54|
Show InChI InChI=1S/C41H42ClN3O5.ClH/c1-23-16-24-18-25(17-23)35-32(19-24)45-31-22-27(42)12-13-28(31)38(35)43-14-7-5-3-2-4-6-8-15-44-41(50)26-20-30-37(34(47)21-26)40(49)36-29(39(30)48)10-9-11-33(36)46;/h9-13,16,20-22,24-25,46-47H,2-8,14-15,17-19H2,1H3,(H,43,45)(H,44,50);1H/t24-,25+;/m1./s1
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n/an/a 80n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using methoxycoumarin-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-dinitrophenyl as substrate preincubated for 1 hr ...

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50007801
PNG
(CHEMBL3233832)
Show SMILES Cl.[H][C@]12Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc(O)c5C(=O)c6c(O)cccc6C(=O)c5c4)c3[C@]([H])(CC(C)=C1)C2 |r,c:54|
Show InChI InChI=1S/C41H42ClN3O5.ClH/c1-23-16-24-18-25(17-23)35-32(19-24)45-31-22-27(42)12-13-28(31)38(35)43-14-7-5-3-2-4-6-8-15-44-41(50)26-20-30-37(34(47)21-26)40(49)36-29(39(30)48)10-9-11-33(36)46;/h9-13,16,20-22,24-25,46-47H,2-8,14-15,17-19H2,1H3,(H,43,45)(H,44,50);1H/t24-,25+;/m0./s1
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n/an/a 80n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using methoxycoumarin-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-dinitrophenyl as substrate preincubated for 1 hr ...

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50231951
PNG
(2,5-bis(6-((2-methoxybenzyl)(ethyl)amino)hexylamin...)
Show SMILES CCN(CCCCCCNc1cc(O)c(cc1O)N=CCCCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC |w:18.18|
Show InChI InChI=1S/C38H56N4O4/c1-5-41(29-31-19-11-13-21-37(31)45-3)25-17-9-7-15-23-39-33-27-36(44)34(28-35(33)43)40-24-16-8-10-18-26-42(6-2)30-32-20-12-14-22-38(32)46-4/h11-14,19-23,27-28,40,43-44H,5-10,15-18,24-26,29-30H2,1-4H3
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n/an/a 108n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50007799
PNG
(CHEMBL3233830)
Show SMILES Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1|
Show InChI InChI=1S/C41H42ClN3O5.ClH/c1-23-16-24-18-25(17-23)35-32(19-24)45-31-22-27(42)12-13-28(31)38(35)43-14-7-5-3-2-4-6-8-15-44-41(50)26-20-30-37(34(47)21-26)40(49)36-29(39(30)48)10-9-11-33(36)46;/h9-13,16,20-22,24-25,46-47H,2-8,14-15,17-19H2,1H3,(H,43,45)(H,44,50);1H
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Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using methoxycoumarin-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-dinitrophenyl as substrate preincubated for 1 hr ...

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Sodium/potassium-transporting ATPase subunit alpha-1


(Canis familiaris)		BDBM50408276
PNG
(CHEMBL2068996)
Show SMILES [#6][C@]12[#6]-[#6]-[#6@H]3-[#6@@H](-[#6]-[#6]-[#6@@H]4-[#6]-[#6@@H](-[#8])-[#6]-[#6][C@]34[#6])[C@@]1([#8])[#6]-[#6]-[#6@@H]2-[#6]=[#6]-[#6]=[#7]\[#7]=[#6](\[#7])-[#7] |w:24.28,22.26|
Show InChI InChI=1S/C23H38N4O2/c1-21-10-8-17(28)14-16(21)5-6-19-18(21)9-11-22(2)15(7-12-23(19,22)29)4-3-13-26-27-20(24)25/h3-4,13,15-19,28-29H,5-12,14H2,1-2H3,(H4,24,25,27)/t15-,16+,17-,18-,19+,21-,22+,23-/m0/s1
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Prassis Istituto di Ricerche Sigma-Tau

Curated by ChEMBL


Assay Description
Inhibition of Na+/K+ ATPase from dog kidney

J Med Chem 40: 3484-8 (1997)


Article DOI: 10.1021/jm970312l
BindingDB Entry DOI: 10.7270/Q2SF2WVZ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50379274
PNG
(CHEMBL2011499 | US9238626, (+)-Huprine Y HCl)
Show SMILES CC1=C[C@@H]2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |r,t:1|
Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)/t10-,11+/m1/s1
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n/an/a 170n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM10592
PNG
(7-chloro-15-methyl-10-azatetracyclo[11.3.1.0^{2,11...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1|
Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)
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n/an/a 181n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50379273
PNG
(CHEMBL1994202 | US9238626, (-)-Huprine Y HCl)
Show SMILES CC1=C[C@H]2C[C@@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1|
Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)/t10-,11+/m0/s1
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Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Sodium/potassium-transporting ATPase subunit alpha-1


(Canis familiaris)		BDBM50408439
PNG
(CHEMBL2068890)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2\C=C\C=O
Show InChI InChI=1S/C22H34O3/c1-20-10-8-17(24)14-16(20)5-6-19-18(20)9-11-21(2)15(4-3-13-23)7-12-22(19,21)25/h3-4,13,15-19,24-25H,5-12,14H2,1-2H3/b4-3+/t15-,16+,17-,18-,19+,20-,21+,22-/m0/s1
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Prassis Istituto di Ricerche Sigma-Tau

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against dog kidney Na+,K+-ATPase

J Med Chem 43: 2332-49 (2000)


BindingDB Entry DOI: 10.7270/Q2KP82VV
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50007800
PNG
(CHEMBL3233831)
Show SMILES Cl.[H][C@@]12Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc(O)c5C(=O)c6c(O)cccc6C(=O)c5c4)c3[C@@]([H])(CC(C)=C1)C2 |r,c:54|
Show InChI InChI=1S/C41H42ClN3O5.ClH/c1-23-16-24-18-25(17-23)35-32(19-24)45-31-22-27(42)12-13-28(31)38(35)43-14-7-5-3-2-4-6-8-15-44-41(50)26-20-30-37(34(47)21-26)40(49)36-29(39(30)48)10-9-11-33(36)46;/h9-13,16,20-22,24-25,46-47H,2-8,14-15,17-19H2,1H3,(H,43,45)(H,44,50);1H/t24-,25+;/m1./s1
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n/an/a 265n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Sodium/potassium-transporting ATPase subunit alpha-1


(Canis familiaris)		BDBM50408921
PNG
(CHEMBL2068972)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2\C=C\C=C\CCCN
Show InChI InChI=1S/C26H43NO2/c1-24-14-12-21(28)18-20(24)9-10-23-22(24)13-15-25(2)19(11-16-26(23,25)29)8-6-4-3-5-7-17-27/h3-4,6,8,19-23,28-29H,5,7,9-18,27H2,1-2H3/b4-3+,8-6+/t19-,20+,21-,22-,23+,24-,25+,26-/m0/s1
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Prassis Istituto di Ricerche Sigma-Tau

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against dog kidney Na+,K+-ATPase

J Med Chem 43: 2332-49 (2000)


BindingDB Entry DOI: 10.7270/Q2KP82VV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50379274
PNG
(CHEMBL2011499 | US9238626, (+)-Huprine Y HCl)
Show SMILES CC1=C[C@@H]2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |r,t:1|
Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)/t10-,11+/m1/s1
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n/an/a 321n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50007798
PNG
(CHEMBL3233829)
Show SMILES Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1|
Show InChI InChI=1S/C40H40ClN3O5.ClH/c1-22-15-23-17-24(16-22)34-31(18-23)44-30-21-26(41)11-12-27(30)37(34)42-13-6-4-2-3-5-7-14-43-40(49)25-19-29-36(33(46)20-25)39(48)35-28(38(29)47)9-8-10-32(35)45;/h8-12,15,19-21,23-24,45-46H,2-7,13-14,16-18H2,1H3,(H,42,44)(H,43,49);1H
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Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Sodium/potassium-transporting ATPase subunit alpha-1


(Canis familiaris)		BDBM66977
PNG
(3-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 |t:25|
Show InChI InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1
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Prassis Istituto di Ricerche Sigma-Tau

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against dog kidney Na+,K+-ATPase

J Med Chem 43: 2332-49 (2000)


BindingDB Entry DOI: 10.7270/Q2KP82VV
More data for this
Ligand-Target Pair
Sodium/potassium-transporting ATPase subunit alpha-1


(Canis familiaris)		BDBM66977
PNG
(3-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 |t:25|
Show InChI InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1
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Prassis Istituto di Ricerche Sigma-Tau

Curated by ChEMBL


Assay Description
Inhibition of Na+/K+ ATPase from dog kidney

J Med Chem 40: 3484-8 (1997)


Article DOI: 10.1021/jm970312l
BindingDB Entry DOI: 10.7270/Q2SF2WVZ
More data for this
Ligand-Target Pair
Sodium/potassium-transporting ATPase subunit alpha-1


(Canis familiaris)		BDBM46355
PNG
(DIGOXIN | MLS000069819 | SMR000059217 | US10668094...)
Show SMILES C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C |t:46|
Show InChI InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1
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Prassis Istituto di Ricerche Sigma-Tau

Curated by ChEMBL


Assay Description
Inhibition of Na+/K+ ATPase from dog kidney

J Med Chem 40: 3484-8 (1997)


Article DOI: 10.1021/jm970312l
BindingDB Entry DOI: 10.7270/Q2SF2WVZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sodium/potassium-transporting ATPase subunit alpha-1


(Canis familiaris)		BDBM46355
PNG
(DIGOXIN | MLS000069819 | SMR000059217 | US10668094...)
Show SMILES C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C |t:46|
Show InChI InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1
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Prassis Istituto di Ricerche Sigma-Tau

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against dog kidney Na+,K+-ATPase

J Med Chem 43: 2332-49 (2000)


BindingDB Entry DOI: 10.7270/Q2KP82VV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cholinesterase


(Homo sapiens (Human))		BDBM50007804
PNG
(CHEMBL3234040)
Show SMILES Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCc1ccc(CNC(=O)c2cc(O)c3C(=O)c4c(O)cccc4C(=O)c3c2)cc1 |t:1|
Show InChI InChI=1S/C40H32ClN3O5.ClH/c1-20-11-23-13-24(12-20)34-31(14-23)44-30-17-26(41)9-10-27(30)37(34)42-18-21-5-7-22(8-6-21)19-43-40(49)25-15-29-36(33(46)16-25)39(48)35-28(38(29)47)3-2-4-32(35)45;/h2-11,15-17,23-24,45-46H,12-14,18-19H2,1H3,(H,42,44)(H,43,49);1H
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Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50007801
PNG
(CHEMBL3233832)
Show SMILES Cl.[H][C@]12Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc(O)c5C(=O)c6c(O)cccc6C(=O)c5c4)c3[C@]([H])(CC(C)=C1)C2 |r,c:54|
Show InChI InChI=1S/C41H42ClN3O5.ClH/c1-23-16-24-18-25(17-23)35-32(19-24)45-31-22-27(42)12-13-28(31)38(35)43-14-7-5-3-2-4-6-8-15-44-41(50)26-20-30-37(34(47)21-26)40(49)36-29(39(30)48)10-9-11-33(36)46;/h9-13,16,20-22,24-25,46-47H,2-8,14-15,17-19H2,1H3,(H,43,45)(H,44,50);1H/t24-,25+;/m0./s1
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n/an/a 513n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50007799
PNG
(CHEMBL3233830)
Show SMILES Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1|
Show InChI InChI=1S/C41H42ClN3O5.ClH/c1-23-16-24-18-25(17-23)35-32(19-24)45-31-22-27(42)12-13-28(31)38(35)43-14-7-5-3-2-4-6-8-15-44-41(50)26-20-30-37(34(47)21-26)40(49)36-29(39(30)48)10-9-11-33(36)46;/h9-13,16,20-22,24-25,46-47H,2-8,14-15,17-19H2,1H3,(H,43,45)(H,44,50);1H
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n/an/a 620n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50007803
PNG
(CHEMBL3234039)
Show SMILES Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1|
Show InChI InChI=1S/C43H46ClN3O5.ClH/c1-25-18-26-20-27(19-25)37-34(21-26)47-33-24-29(44)14-15-30(33)40(37)45-16-9-7-5-3-2-4-6-8-10-17-46-43(52)28-22-32-39(36(49)23-28)42(51)38-31(41(32)50)12-11-13-35(38)48;/h11-15,18,22-24,26-27,48-49H,2-10,16-17,19-21H2,1H3,(H,45,47)(H,46,52);1H
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n/an/a 645n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50007795
PNG
(CHEMBL3233826)
Show SMILES Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1|
Show InChI InChI=1S/C37H34ClN3O5.ClH/c1-19-12-20-14-21(13-19)31-28(15-20)41-27-18-23(38)8-9-24(27)34(31)39-10-3-2-4-11-40-37(46)22-16-26-33(30(43)17-22)36(45)32-25(35(26)44)6-5-7-29(32)42;/h5-9,12,16-18,20-21,42-43H,2-4,10-11,13-15H2,1H3,(H,39,41)(H,40,46);1H
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n/an/a 950n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50007798
PNG
(CHEMBL3233829)
Show SMILES Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1|
Show InChI InChI=1S/C40H40ClN3O5.ClH/c1-22-15-23-17-24(16-22)34-31(18-23)44-30-21-26(41)11-12-27(30)37(34)42-13-6-4-2-3-5-7-14-43-40(49)25-19-29-36(33(46)20-25)39(48)35-28(38(29)47)9-8-10-32(35)45;/h8-12,15,19-21,23-24,45-46H,2-7,13-14,16-18H2,1H3,(H,42,44)(H,43,49);1H
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n/an/a 980n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using methoxycoumarin-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-dinitrophenyl as substrate preincubated for 1 hr ...

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50007796
PNG
(CHEMBL3233827)
Show SMILES Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1|
Show InChI InChI=1S/C38H36ClN3O5.ClH/c1-20-13-21-15-22(14-20)32-29(16-21)42-28-19-24(39)9-10-25(28)35(32)40-11-4-2-3-5-12-41-38(47)23-17-27-34(31(44)18-23)37(46)33-26(36(27)45)7-6-8-30(33)43;/h6-10,13,17-19,21-22,43-44H,2-5,11-12,14-16H2,1H3,(H,40,42)(H,41,47);1H
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n/an/a 1.07E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50007802
PNG
(CHEMBL3234038)
Show SMILES Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1|
Show InChI InChI=1S/C42H44ClN3O5.ClH/c1-24-17-25-19-26(18-24)36-33(20-25)46-32-23-28(43)13-14-29(32)39(36)44-15-8-6-4-2-3-5-7-9-16-45-42(51)27-21-31-38(35(48)22-27)41(50)37-30(40(31)49)11-10-12-34(37)47;/h10-14,17,21-23,25-26,47-48H,2-9,15-16,18-20H2,1H3,(H,44,46)(H,45,51);1H
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n/an/a 1.10E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50007802
PNG
(CHEMBL3234038)
Show SMILES Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1|
Show InChI InChI=1S/C42H44ClN3O5.ClH/c1-24-17-25-19-26(18-24)36-33(20-25)46-32-23-28(43)13-14-29(32)39(36)44-15-8-6-4-2-3-5-7-9-16-45-42(51)27-21-31-38(35(48)22-27)41(50)37-30(40(31)49)11-10-12-34(37)47;/h10-14,17,21-23,25-26,47-48H,2-9,15-16,18-20H2,1H3,(H,44,46)(H,45,51);1H
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n/an/a 1.19E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using methoxycoumarin-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-dinitrophenyl as substrate preincubated for 1 hr ...

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50007803
PNG
(CHEMBL3234039)
Show SMILES Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1|
Show InChI InChI=1S/C43H46ClN3O5.ClH/c1-25-18-26-20-27(19-25)37-34(21-26)47-33-24-29(44)14-15-30(33)40(37)45-16-9-7-5-3-2-4-6-8-10-17-46-43(52)28-22-32-39(36(49)23-28)42(51)38-31(41(32)50)12-11-13-35(38)48;/h11-15,18,22-24,26-27,48-49H,2-10,16-17,19-21H2,1H3,(H,45,47)(H,46,52);1H
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n/an/a 1.20E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using methoxycoumarin-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-dinitrophenyl as substrate preincubated for 1 hr ...

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Sodium/potassium-transporting ATPase subunit alpha-1


(Canis familiaris)		BDBM50408917
PNG
(CHEMBL2068902)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2CCCCCCCN
Show InChI InChI=1S/C26H47NO2/c1-24-14-12-21(28)18-20(24)9-10-23-22(24)13-15-25(2)19(11-16-26(23,25)29)8-6-4-3-5-7-17-27/h19-23,28-29H,3-18,27H2,1-2H3/t19-,20+,21-,22-,23+,24-,25+,26-/m0/s1
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n/an/a 1.25E+3n/an/an/an/an/an/a



Prassis Istituto di Ricerche Sigma-Tau

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against dog kidney Na+,K+-ATPase

J Med Chem 43: 2332-49 (2000)


BindingDB Entry DOI: 10.7270/Q2KP82VV
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50007797
PNG
(CHEMBL3233828)
Show SMILES Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1|
Show InChI InChI=1S/C39H38ClN3O5.ClH/c1-21-14-22-16-23(15-21)33-30(17-22)43-29-20-25(40)10-11-26(29)36(33)41-12-5-3-2-4-6-13-42-39(48)24-18-28-35(32(45)19-24)38(47)34-27(37(28)46)8-7-9-31(34)44;/h7-11,14,18-20,22-23,44-45H,2-6,12-13,15-17H2,1H3,(H,41,43)(H,42,48);1H
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n/an/a 1.46E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Sodium/potassium-transporting ATPase subunit alpha-1


(Canis familiaris)		BDBM50408916
PNG
(CHEMBL2068975)
Show SMILES C\C(C=O)=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C23H36O3/c1-15(14-24)12-17-6-11-23(26)20-5-4-16-13-18(25)7-9-21(16,2)19(20)8-10-22(17,23)3/h12,14,16-20,25-26H,4-11,13H2,1-3H3/b15-12+/t16-,17-,18+,19+,20-,21+,22-,23+/m1/s1
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n/an/a 1.58E+3n/an/an/an/an/an/a



Prassis Istituto di Ricerche Sigma-Tau

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against dog kidney Na+,K+-ATPase

J Med Chem 43: 2332-49 (2000)


BindingDB Entry DOI: 10.7270/Q2KP82VV
More data for this
Ligand-Target Pair
Sodium/potassium-transporting ATPase subunit alpha-1


(Canis familiaris)		BDBM50408275
PNG
(CHEMBL2068885)
Show SMILES [#6][C@]12[#6]-[#6]-[#6@H]3-[#6@@H](-[#6]-[#6]-[#6@@H]4-[#6]-[#6@@H](-[#8])-[#6]-[#6][C@]34[#6])[C@@]1([#8])[#6]-[#6]-[#6@@H]2-[#6]=[#7]\[#7]=[#6](\[#7])-[#7] |r,w:22.26|
Show InChI InChI=1S/C21H36N4O2/c1-19-8-6-15(26)11-13(19)3-4-17-16(19)7-9-20(2)14(5-10-21(17,20)27)12-24-25-18(22)23/h12-17,26-27H,3-11H2,1-2H3,(H4,22,23,25)/t13-,14-,15+,16+,17-,19+,20-,21+/m1/s1
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n/an/a 1.58E+3n/an/an/an/an/an/a



Prassis Istituto di Ricerche Sigma-Tau

Curated by ChEMBL


Assay Description
Inhibition of Na+/K+ ATPase from dog kidney

J Med Chem 40: 3484-8 (1997)


Article DOI: 10.1021/jm970312l
BindingDB Entry DOI: 10.7270/Q2SF2WVZ
More data for this
Ligand-Target Pair
Sodium/potassium-transporting ATPase subunit alpha-1


(Canis familiaris)		BDBM50408282
PNG
(CHEMBL2069057)
Show SMILES [#6][C@]12[#6]-[#6]-[#6@H]3-[#6@@H](-[#6]-[#6]-[#6@@H]4-[#6]-[#6@@H](-[#8])-[#6]-[#6][C@]34[#6])[C@@]1([#8])[#6]-[#6]-[#6@@H]2-[#6]-[#7]\[#7]=[#6](\[#7])-[#7] |r|
Show InChI InChI=1S/C21H38N4O2/c1-19-8-6-15(26)11-13(19)3-4-17-16(19)7-9-20(2)14(5-10-21(17,20)27)12-24-25-18(22)23/h13-17,24,26-27H,3-12H2,1-2H3,(H4,22,23,25)/t13-,14-,15+,16+,17-,19+,20-,21+/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Prassis Istituto di Ricerche Sigma-Tau

Curated by ChEMBL


Assay Description
Inhibition of Na+/K+ ATPase from dog kidney

J Med Chem 40: 3484-8 (1997)


Article DOI: 10.1021/jm970312l
BindingDB Entry DOI: 10.7270/Q2SF2WVZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50007804
PNG
(CHEMBL3234040)
Show SMILES Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCc1ccc(CNC(=O)c2cc(O)c3C(=O)c4c(O)cccc4C(=O)c3c2)cc1 |t:1|
Show InChI InChI=1S/C40H32ClN3O5.ClH/c1-20-11-23-13-24(12-20)34-31(14-23)44-30-17-26(41)9-10-27(30)37(34)42-18-21-5-7-22(8-6-21)19-43-40(49)25-15-29-36(33(46)16-25)39(48)35-28(38(29)47)3-2-4-32(35)45;/h2-11,15-17,23-24,45-46H,12-14,18-19H2,1H3,(H,42,44)(H,43,49);1H
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n/an/a 2.02E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using methoxycoumarin-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-dinitrophenyl as substrate preincubated for 1 hr ...

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Sodium/potassium-transporting ATPase subunit alpha-1


(Canis familiaris)		BDBM50408281
PNG
(CHEMBL2068935 | CHEMBL2068940)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2C=CC=NNC1=NCCN1 |w:24.28,22.26,t:30|
Show InChI InChI=1S/C25H40N4O2/c1-23-10-8-19(30)16-18(23)5-6-21-20(23)9-11-24(2)17(7-12-25(21,24)31)4-3-13-28-29-22-26-14-15-27-22/h3-4,13,17-21,30-31H,5-12,14-16H2,1-2H3,(H2,26,27,29)/t17-,18+,19-,20-,21+,23-,24+,25-/m0/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



Prassis Istituto di Ricerche Sigma-Tau

Curated by ChEMBL


Assay Description
Inhibition of Na+/K+ ATPase from dog kidney

J Med Chem 40: 3484-8 (1997)


Article DOI: 10.1021/jm970312l
BindingDB Entry DOI: 10.7270/Q2SF2WVZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50007800
PNG
(CHEMBL3233831)
Show SMILES Cl.[H][C@@]12Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc(O)c5C(=O)c6c(O)cccc6C(=O)c5c4)c3[C@@]([H])(CC(C)=C1)C2 |r,c:54|
Show InChI InChI=1S/C41H42ClN3O5.ClH/c1-23-16-24-18-25(17-23)35-32(19-24)45-31-22-27(42)12-13-28(31)38(35)43-14-7-5-3-2-4-6-8-15-44-41(50)26-20-30-37(34(47)21-26)40(49)36-29(39(30)48)10-9-11-33(36)46;/h9-13,16,20-22,24-25,46-47H,2-8,14-15,17-19H2,1H3,(H,43,45)(H,44,50);1H/t24-,25+;/m1./s1
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Article
PubMed
n/an/a 2.93E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Sodium/potassium-transporting ATPase subunit alpha-1


(Canis familiaris)		BDBM50408279
PNG
(CHEMBL2069128)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2\C=C\C1=CC(=O)OC1 |t:27|
Show InChI InChI=1S/C25H36O4/c1-23-10-8-19(26)14-18(23)5-6-21-20(23)9-11-24(2)17(7-12-25(21,24)28)4-3-16-13-22(27)29-15-16/h3-4,13,17-21,26,28H,5-12,14-15H2,1-2H3/b4-3+/t17-,18+,19-,20-,21+,23-,24+,25-/m0/s1
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n/an/a 3.98E+3n/an/an/an/an/an/a



Prassis Istituto di Ricerche Sigma-Tau

Curated by ChEMBL


Assay Description
Inhibition of Na+/K+ ATPase from dog kidney

J Med Chem 40: 3484-8 (1997)


Article DOI: 10.1021/jm970312l
BindingDB Entry DOI: 10.7270/Q2SF2WVZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50379274
PNG
(CHEMBL2011499 | US9238626, (+)-Huprine Y HCl)
Show SMILES CC1=C[C@@H]2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |r,t:1|
Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)/t10-,11+/m1/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using methoxycoumarin-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-dinitrophenyl as substrate preincubated for 1 hr ...

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
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