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Compile Data Set for Download or QSAR

Found 30 hits from Alma Mater Studiorum University of Bologna   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cholinesterases; ACHE & BCHE


(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
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/b39-23+
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n/an/a 1.60n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE by Ellman's assay


Bioorg Med Chem Lett 23: 6254-8 (2013)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 58n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BuChE by Ellman's assay


Bioorg Med Chem Lett 23: 6254-8 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50494334
PNG
(CHEMBL3087676)
Show SMILES Clc1cccc(Cl)c1Nc1ccccc1CC(=O)NCCCNCCCNC1=CC(=O)C(NCCCNCCCNC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)=CC1=O
Show InChI InChI=1S/C46H52Cl4N8O4/c47-33-13-5-14-34(48)45(33)57-37-17-3-1-11-31(37)27-43(61)55-25-9-21-51-19-7-23-53-39-29-42(60)40(30-41(39)59)54-24-8-20-52-22-10-26-56-44(62)28-32-12-2-4-18-38(32)58-46-35(49)15-6-16-36(46)50/h1-6,11-18,29-30,51-54,57-58H,7-10,19-28H2,(H,55,61)(H,56,62)
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n/an/a 360n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BuChE by Ellman's assay


Bioorg Med Chem Lett 23: 6254-8 (2013)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 383n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE by Ellman's assay


Bioorg Med Chem Lett 23: 6254-8 (2013)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50494336
PNG
(CHEMBL3087674)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)NCCCNCCCNC1=CC(=O)C(NCCCNCCCNC(=O)C(C)c2ccc(CC(C)C)cc2)=CC1=O
Show InChI InChI=1S/C44H66N6O4/c1-31(2)27-35-11-15-37(16-12-35)33(5)43(53)49-25-9-21-45-19-7-23-47-39-29-42(52)40(30-41(39)51)48-24-8-20-46-22-10-26-50-44(54)34(6)38-17-13-36(14-18-38)28-32(3)4/h11-18,29-34,45-48H,7-10,19-28H2,1-6H3,(H,49,53)(H,50,54)
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n/an/a 600n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE by Ellman's assay


Bioorg Med Chem Lett 23: 6254-8 (2013)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(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
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/b39-23+
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n/an/a 1.44E+3n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BuChE by Ellman's assay


Bioorg Med Chem Lett 23: 6254-8 (2013)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50494331
PNG
(CHEMBL3087680)
Show SMILES C[C@H](C(=O)NCCCNCCCNC1=CC(=O)C(NCCCNCCCNC(=O)[C@@H](C)c2ccc(c(F)c2)-c2ccccc2)=CC1=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C48H56F2N6O4/c1-33(37-17-19-39(41(49)29-37)35-13-5-3-6-14-35)47(59)55-27-11-23-51-21-9-25-53-43-31-46(58)44(32-45(43)57)54-26-10-22-52-24-12-28-56-48(60)34(2)38-18-20-40(42(50)30-38)36-15-7-4-8-16-36/h3-8,13-20,29-34,51-54H,9-12,21-28H2,1-2H3,(H,55,59)(H,56,60)/t33-,34-/m0/s1
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n/an/a 2.89E+3n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE by Ellman's assay


Bioorg Med Chem Lett 23: 6254-8 (2013)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50494334
PNG
(CHEMBL3087676)
Show SMILES Clc1cccc(Cl)c1Nc1ccccc1CC(=O)NCCCNCCCNC1=CC(=O)C(NCCCNCCCNC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)=CC1=O
Show InChI InChI=1S/C46H52Cl4N8O4/c47-33-13-5-14-34(48)45(33)57-37-17-3-1-11-31(37)27-43(61)55-25-9-21-51-19-7-23-53-39-29-42(60)40(30-41(39)59)54-24-8-20-52-22-10-26-56-44(62)28-32-12-2-4-18-38(32)58-46-35(49)15-6-16-36(46)50/h1-6,11-18,29-30,51-54,57-58H,7-10,19-28H2,(H,55,61)(H,56,62)
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n/an/a 3.15E+3n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of amyloid beta (1 to 42) aggregation (unknown origin) by thioflavin T fluorescence method


Bioorg Med Chem Lett 23: 6254-8 (2013)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50494331
PNG
(CHEMBL3087680)
Show SMILES C[C@H](C(=O)NCCCNCCCNC1=CC(=O)C(NCCCNCCCNC(=O)[C@@H](C)c2ccc(c(F)c2)-c2ccccc2)=CC1=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C48H56F2N6O4/c1-33(37-17-19-39(41(49)29-37)35-13-5-3-6-14-35)47(59)55-27-11-23-51-21-9-25-53-43-31-46(58)44(32-45(43)57)54-26-10-22-52-24-12-28-56-48(60)34(2)38-18-20-40(42(50)30-38)36-15-7-4-8-16-36/h3-8,13-20,29-34,51-54H,9-12,21-28H2,1-2H3,(H,55,59)(H,56,60)/t33-,34-/m0/s1
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n/an/a 4.43E+3n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of amyloid beta (1 to 42) aggregation (unknown origin) by thioflavin T fluorescence method


Bioorg Med Chem Lett 23: 6254-8 (2013)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50494332
PNG
(CHEMBL3087679)
Show SMILES C[C@@H](C(=O)NCCCNCCCNC1=CC(=O)C(NCCCNCCCNC(=O)[C@H](C)c2ccc(c(F)c2)-c2ccccc2)=CC1=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C48H56F2N6O4/c1-33(37-17-19-39(41(49)29-37)35-13-5-3-6-14-35)47(59)55-27-11-23-51-21-9-25-53-43-31-46(58)44(32-45(43)57)54-26-10-22-52-24-12-28-56-48(60)34(2)38-18-20-40(42(50)30-38)36-15-7-4-8-16-36/h3-8,13-20,29-34,51-54H,9-12,21-28H2,1-2H3,(H,55,59)(H,56,60)/t33-,34-/m1/s1
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n/an/a 4.77E+3n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of amyloid beta (1 to 42) aggregation (unknown origin) by thioflavin T fluorescence method


Bioorg Med Chem Lett 23: 6254-8 (2013)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50494336
PNG
(CHEMBL3087674)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)NCCCNCCCNC1=CC(=O)C(NCCCNCCCNC(=O)C(C)c2ccc(CC(C)C)cc2)=CC1=O
Show InChI InChI=1S/C44H66N6O4/c1-31(2)27-35-11-15-37(16-12-35)33(5)43(53)49-25-9-21-45-19-7-23-47-39-29-42(52)40(30-41(39)51)48-24-8-20-46-22-10-26-50-44(54)34(6)38-17-13-36(14-18-38)28-32(3)4/h11-18,29-34,45-48H,7-10,19-28H2,1-6H3,(H,49,53)(H,50,54)
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n/an/a 4.83E+3n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of amyloid beta (1 to 42) aggregation (unknown origin) by thioflavin T fluorescence method


Bioorg Med Chem Lett 23: 6254-8 (2013)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(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
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/b39-23+
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n/an/a 5.93E+3n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of amyloid beta (1 to 42) aggregation (unknown origin) by thioflavin T fluorescence method


Bioorg Med Chem Lett 23: 6254-8 (2013)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50494333
PNG
(CHEMBL3087677)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCCNCCCNC3=CC(=O)C(NCCCNCCCNC(=O)Cc4c(C)n(C(=O)c5ccc(Cl)cc5)c5ccc(OC)cc45)=CC3=O)c2c1
Show InChI InChI=1S/C56H62Cl2N8O8/c1-35-43(45-29-41(73-3)17-19-49(45)65(35)55(71)37-9-13-39(57)14-10-37)31-53(69)63-27-7-23-59-21-5-25-61-47-33-52(68)48(34-51(47)67)62-26-6-22-60-24-8-28-64-54(70)32-44-36(2)66(50-20-18-42(74-4)30-46(44)50)56(72)38-11-15-40(58)16-12-38/h9-20,29-30,33-34,59-62H,5-8,21-28,31-32H2,1-4H3,(H,63,69)(H,64,70)
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n/an/a 6.11E+3n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of amyloid beta (1 to 42) aggregation (unknown origin) by thioflavin T fluorescence method


Bioorg Med Chem Lett 23: 6254-8 (2013)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50494337
PNG
(CHEMBL3087683)
Show SMILES CC(C(=O)NCCCNCCCNC1=CC(=O)c2ccccc2C1=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C31H32FN3O3/c1-21(23-13-14-24(27(32)19-23)22-9-3-2-4-10-22)31(38)35-18-8-16-33-15-7-17-34-28-20-29(36)25-11-5-6-12-26(25)30(28)37/h2-6,9-14,19-21,33-34H,7-8,15-18H2,1H3,(H,35,38)
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n/an/a 6.88E+3n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of amyloid beta (1 to 42) aggregation (unknown origin) by thioflavin T fluorescence method


Bioorg Med Chem Lett 23: 6254-8 (2013)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50494331
PNG
(CHEMBL3087680)
Show SMILES C[C@H](C(=O)NCCCNCCCNC1=CC(=O)C(NCCCNCCCNC(=O)[C@@H](C)c2ccc(c(F)c2)-c2ccccc2)=CC1=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C48H56F2N6O4/c1-33(37-17-19-39(41(49)29-37)35-13-5-3-6-14-35)47(59)55-27-11-23-51-21-9-25-53-43-31-46(58)44(32-45(43)57)54-26-10-22-52-24-12-28-56-48(60)34(2)38-18-20-40(42(50)30-38)36-15-7-4-8-16-36/h3-8,13-20,29-34,51-54H,9-12,21-28H2,1-2H3,(H,55,59)(H,56,60)/t33-,34-/m0/s1
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n/an/a 7.77E+3n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BuChE by Ellman's assay


Bioorg Med Chem Lett 23: 6254-8 (2013)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50494335
PNG
(CHEMBL3087675)
Show SMILES C[S+]([O-])c1ccc(\C=C2/C(C)=C(CC(=O)NCCCNCCCNC3=CC(=O)C(NCCCNCCCNC(=O)CC4=C(C)\C(=C/c5ccc(cc5)[S+](C)[O-])c5ccc(F)cc45)=CC3=O)c3cc(F)ccc23)cc1
Show InChI InChI=1S/C58H64F2N6O6S2/c1-37-47(29-39-9-15-43(16-10-39)73(3)71)45-19-13-41(59)31-51(45)49(37)33-57(69)65-27-7-23-61-21-5-25-63-53-35-56(68)54(36-55(53)67)64-26-6-22-62-24-8-28-66-58(70)34-50-38(2)48(46-20-14-42(60)32-52(46)50)30-40-11-17-44(18-12-40)74(4)72/h9-20,29-32,35-36,61-64H,5-8,21-28,33-34H2,1-4H3,(H,65,69)(H,66,70)/b47-29+,48-30+
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n/an/a 8.18E+3n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of amyloid beta (1 to 42) aggregation (unknown origin) by thioflavin T fluorescence method


Bioorg Med Chem Lett 23: 6254-8 (2013)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50494335
PNG
(CHEMBL3087675)
Show SMILES C[S+]([O-])c1ccc(\C=C2/C(C)=C(CC(=O)NCCCNCCCNC3=CC(=O)C(NCCCNCCCNC(=O)CC4=C(C)\C(=C/c5ccc(cc5)[S+](C)[O-])c5ccc(F)cc45)=CC3=O)c3cc(F)ccc23)cc1
Show InChI InChI=1S/C58H64F2N6O6S2/c1-37-47(29-39-9-15-43(16-10-39)73(3)71)45-19-13-41(59)31-51(45)49(37)33-57(69)65-27-7-23-61-21-5-25-63-53-35-56(68)54(36-55(53)67)64-26-6-22-62-24-8-28-66-58(70)34-50-38(2)48(46-20-14-42(60)32-52(46)50)30-40-11-17-44(18-12-40)74(4)72/h9-20,29-32,35-36,61-64H,5-8,21-28,33-34H2,1-4H3,(H,65,69)(H,66,70)/b47-29+,48-30+
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n/an/a 9.54E+3n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE by Ellman's assay


Bioorg Med Chem Lett 23: 6254-8 (2013)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50494332
PNG
(CHEMBL3087679)
Show SMILES C[C@@H](C(=O)NCCCNCCCNC1=CC(=O)C(NCCCNCCCNC(=O)[C@H](C)c2ccc(c(F)c2)-c2ccccc2)=CC1=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C48H56F2N6O4/c1-33(37-17-19-39(41(49)29-37)35-13-5-3-6-14-35)47(59)55-27-11-23-51-21-9-25-53-43-31-46(58)44(32-45(43)57)54-26-10-22-52-24-12-28-56-48(60)34(2)38-18-20-40(42(50)30-38)36-15-7-4-8-16-36/h3-8,13-20,29-34,51-54H,9-12,21-28H2,1-2H3,(H,55,59)(H,56,60)/t33-,34-/m1/s1
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n/an/a 9.98E+3n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BuChE by Ellman's assay


Bioorg Med Chem Lett 23: 6254-8 (2013)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50494333
PNG
(CHEMBL3087677)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCCNCCCNC3=CC(=O)C(NCCCNCCCNC(=O)Cc4c(C)n(C(=O)c5ccc(Cl)cc5)c5ccc(OC)cc45)=CC3=O)c2c1
Show InChI InChI=1S/C56H62Cl2N8O8/c1-35-43(45-29-41(73-3)17-19-49(45)65(35)55(71)37-9-13-39(57)14-10-37)31-53(69)63-27-7-23-59-21-5-25-61-47-33-52(68)48(34-51(47)67)62-26-6-22-60-24-8-28-64-54(70)32-44-36(2)66(50-20-18-42(74-4)30-46(44)50)56(72)38-11-15-40(58)16-12-38/h9-20,29-30,33-34,59-62H,5-8,21-28,31-32H2,1-4H3,(H,63,69)(H,64,70)
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n/an/a 1.03E+4n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE by Ellman's assay


Bioorg Med Chem Lett 23: 6254-8 (2013)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50494335
PNG
(CHEMBL3087675)
Show SMILES C[S+]([O-])c1ccc(\C=C2/C(C)=C(CC(=O)NCCCNCCCNC3=CC(=O)C(NCCCNCCCNC(=O)CC4=C(C)\C(=C/c5ccc(cc5)[S+](C)[O-])c5ccc(F)cc45)=CC3=O)c3cc(F)ccc23)cc1
Show InChI InChI=1S/C58H64F2N6O6S2/c1-37-47(29-39-9-15-43(16-10-39)73(3)71)45-19-13-41(59)31-51(45)49(37)33-57(69)65-27-7-23-61-21-5-25-63-53-35-56(68)54(36-55(53)67)64-26-6-22-62-24-8-28-66-58(70)34-50-38(2)48(46-20-14-42(60)32-52(46)50)30-40-11-17-44(18-12-40)74(4)72/h9-20,29-32,35-36,61-64H,5-8,21-28,33-34H2,1-4H3,(H,65,69)(H,66,70)/b47-29+,48-30+
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n/an/a 1.47E+4n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BuChE by Ellman's assay


Bioorg Med Chem Lett 23: 6254-8 (2013)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50494334
PNG
(CHEMBL3087676)
Show SMILES Clc1cccc(Cl)c1Nc1ccccc1CC(=O)NCCCNCCCNC1=CC(=O)C(NCCCNCCCNC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)=CC1=O
Show InChI InChI=1S/C46H52Cl4N8O4/c47-33-13-5-14-34(48)45(33)57-37-17-3-1-11-31(37)27-43(61)55-25-9-21-51-19-7-23-53-39-29-42(60)40(30-41(39)59)54-24-8-20-52-22-10-26-56-44(62)28-32-12-2-4-18-38(32)58-46-35(49)15-6-16-36(46)50/h1-6,11-18,29-30,51-54,57-58H,7-10,19-28H2,(H,55,61)(H,56,62)
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n/an/a 1.54E+4n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE by Ellman's assay


Bioorg Med Chem Lett 23: 6254-8 (2013)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50494337
PNG
(CHEMBL3087683)
Show SMILES CC(C(=O)NCCCNCCCNC1=CC(=O)c2ccccc2C1=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C31H32FN3O3/c1-21(23-13-14-24(27(32)19-23)22-9-3-2-4-10-22)31(38)35-18-8-16-33-15-7-17-34-28-20-29(36)25-11-5-6-12-26(25)30(28)37/h2-6,9-14,19-21,33-34H,7-8,15-18H2,1H3,(H,35,38)
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n/an/a 1.64E+4n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BuChE by Ellman's assay


Bioorg Med Chem Lett 23: 6254-8 (2013)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50494333
PNG
(CHEMBL3087677)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCCNCCCNC3=CC(=O)C(NCCCNCCCNC(=O)Cc4c(C)n(C(=O)c5ccc(Cl)cc5)c5ccc(OC)cc45)=CC3=O)c2c1
Show InChI InChI=1S/C56H62Cl2N8O8/c1-35-43(45-29-41(73-3)17-19-49(45)65(35)55(71)37-9-13-39(57)14-10-37)31-53(69)63-27-7-23-59-21-5-25-61-47-33-52(68)48(34-51(47)67)62-26-6-22-60-24-8-28-64-54(70)32-44-36(2)66(50-20-18-42(74-4)30-46(44)50)56(72)38-11-15-40(58)16-12-38/h9-20,29-30,33-34,59-62H,5-8,21-28,31-32H2,1-4H3,(H,63,69)(H,64,70)
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n/an/a 1.87E+4n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BuChE by Ellman's assay


Bioorg Med Chem Lett 23: 6254-8 (2013)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50494339
PNG
(CHEMBL3087682)
Show SMILES CC(C(=O)NCCCNC1=CC(=O)C(NCCCNC(=O)C(C)c2ccc(c(F)c2)-c2ccccc2)=CC1=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C42H42F2N4O4/c1-27(31-15-17-33(35(43)23-31)29-11-5-3-6-12-29)41(51)47-21-9-19-45-37-25-40(50)38(26-39(37)49)46-20-10-22-48-42(52)28(2)32-16-18-34(36(44)24-32)30-13-7-4-8-14-30/h3-8,11-18,23-28,45-46H,9-10,19-22H2,1-2H3,(H,47,51)(H,48,52)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE by Ellman's assay


Bioorg Med Chem Lett 23: 6254-8 (2013)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50494338
PNG
(CHEMBL3087681)
Show SMILES CC(C(=O)NCCCCCCNC1=CC(=O)C(NCCCCCCNC(=O)C(C)c2ccc(c(F)c2)-c2ccccc2)=CC1=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C48H54F2N4O4/c1-33(37-21-23-39(41(49)29-37)35-17-9-7-10-18-35)47(57)53-27-15-5-3-13-25-51-43-31-46(56)44(32-45(43)55)52-26-14-4-6-16-28-54-48(58)34(2)38-22-24-40(42(50)30-38)36-19-11-8-12-20-36/h7-12,17-24,29-34,51-52H,3-6,13-16,25-28H2,1-2H3,(H,53,57)(H,54,58)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE by Ellman's assay


Bioorg Med Chem Lett 23: 6254-8 (2013)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50494338
PNG
(CHEMBL3087681)
Show SMILES CC(C(=O)NCCCCCCNC1=CC(=O)C(NCCCCCCNC(=O)C(C)c2ccc(c(F)c2)-c2ccccc2)=CC1=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C48H54F2N4O4/c1-33(37-21-23-39(41(49)29-37)35-17-9-7-10-18-35)47(57)53-27-15-5-3-13-25-51-43-31-46(56)44(32-45(43)55)52-26-14-4-6-16-28-54-48(58)34(2)38-22-24-40(42(50)30-38)36-19-11-8-12-20-36/h7-12,17-24,29-34,51-52H,3-6,13-16,25-28H2,1-2H3,(H,53,57)(H,54,58)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BuChE by Ellman's assay


Bioorg Med Chem Lett 23: 6254-8 (2013)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50494336
PNG
(CHEMBL3087674)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)NCCCNCCCNC1=CC(=O)C(NCCCNCCCNC(=O)C(C)c2ccc(CC(C)C)cc2)=CC1=O
Show InChI InChI=1S/C44H66N6O4/c1-31(2)27-35-11-15-37(16-12-35)33(5)43(53)49-25-9-21-45-19-7-23-47-39-29-42(52)40(30-41(39)51)48-24-8-20-46-22-10-26-50-44(54)34(6)38-17-13-36(14-18-38)28-32(3)4/h11-18,29-34,45-48H,7-10,19-28H2,1-6H3,(H,49,53)(H,50,54)
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n/an/a 2.25E+4n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BuChE by Ellman's assay


Bioorg Med Chem Lett 23: 6254-8 (2013)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50494332
PNG
(CHEMBL3087679)
Show SMILES C[C@@H](C(=O)NCCCNCCCNC1=CC(=O)C(NCCCNCCCNC(=O)[C@H](C)c2ccc(c(F)c2)-c2ccccc2)=CC1=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C48H56F2N6O4/c1-33(37-17-19-39(41(49)29-37)35-13-5-3-6-14-35)47(59)55-27-11-23-51-21-9-25-53-43-31-46(58)44(32-45(43)57)54-26-10-22-52-24-12-28-56-48(60)34(2)38-18-20-40(42(50)30-38)36-15-7-4-8-16-36/h3-8,13-20,29-34,51-54H,9-12,21-28H2,1-2H3,(H,55,59)(H,56,60)/t33-,34-/m1/s1
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n/an/a 2.78E+4n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE by Ellman's assay


Bioorg Med Chem Lett 23: 6254-8 (2013)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50494337
PNG
(CHEMBL3087683)
Show SMILES CC(C(=O)NCCCNCCCNC1=CC(=O)c2ccccc2C1=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C31H32FN3O3/c1-21(23-13-14-24(27(32)19-23)22-9-3-2-4-10-22)31(38)35-18-8-16-33-15-7-17-34-28-20-29(36)25-11-5-6-12-26(25)30(28)37/h2-6,9-14,19-21,33-34H,7-8,15-18H2,1H3,(H,35,38)
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n/an/a 1.07E+5n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE by Ellman's assay


Bioorg Med Chem Lett 23: 6254-8 (2013)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50494339
PNG
(CHEMBL3087682)
Show SMILES CC(C(=O)NCCCNC1=CC(=O)C(NCCCNC(=O)C(C)c2ccc(c(F)c2)-c2ccccc2)=CC1=O)c1ccc(c(F)c1)-c1ccccc1
Show InChI InChI=1S/C42H42F2N4O4/c1-27(31-15-17-33(35(43)23-31)29-11-5-3-6-12-29)41(51)47-21-9-19-45-37-25-40(50)38(26-39(37)49)46-20-10-22-48-42(52)28(2)32-16-18-34(36(44)24-32)30-13-7-4-8-14-30/h3-8,11-18,23-28,45-46H,9-10,19-22H2,1-2H3,(H,47,51)(H,48,52)
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n/an/a 1.16E+5n/an/an/an/an/an/a



Alma Mater Studiorum University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BuChE by Ellman's assay


Bioorg Med Chem Lett 23: 6254-8 (2013)

More data for this
Ligand-Target Pair