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Compile Data Set for Download or QSAR

Found 10 hits from Bologna University   
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
Acetylcholinesterase


(Homo sapiens (human))
BDBM8963
PNG
(CHEMBL32823 | Homodimeric Tacrine Analog 3b | N-[7...)
Show SMILES C(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C33H40N4/c1(2-12-22-34-32-24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)3-13-23-35-33-26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33/h4,6,8,10,14,16,18,20H,1-3,5,7,9,11-13,15,17,19,21-23H2,(H,34,36)(H,35,37)
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n/an/a 0.810n/an/an/an/an/an/a



Bologna University

Curated by ChEMBL


Assay Description
Inhibition of human serum recombinant AChE by Ellman's method


J Med Chem 50: 6446-9 (2007)


Article DOI: 10.1021/jm701225u
BindingDB Entry DOI: 10.7270/Q2FN15Z6
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50228383
PNG
(1,7-bis(5,6,7,8-tetrahydroacridin-9-ylamino)heptan...)
Show SMILES O=C(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C33H38N4O/c38-23(11-9-21-34-32-24-13-1-5-17-28(24)36-29-18-6-2-14-25(29)32)12-10-22-35-33-26-15-3-7-19-30(26)37-31-20-8-4-16-27(31)33/h1,3,5,7,13,15,17,19H,2,4,6,8-12,14,16,18,20-22H2,(H,34,36)(H,35,37)
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n/an/a 1.83n/an/an/an/an/an/a



Bologna University

Curated by ChEMBL


Assay Description
Inhibition of human serum recombinant AChE by Ellman's method


J Med Chem 50: 6446-9 (2007)


Article DOI: 10.1021/jm701225u
BindingDB Entry DOI: 10.7270/Q2FN15Z6
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50228384
PNG
(CHEMBL440983 | N1,N2-bis(2-(5,6,7,8-tetrahydroacri...)
Show SMILES O=C(NCCNc1c2CCCCc2nc2ccccc12)C(=O)NCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C32H36N6O2/c39-31(35-19-17-33-29-21-9-1-5-13-25(21)37-26-14-6-2-10-22(26)29)32(40)36-20-18-34-30-23-11-3-7-15-27(23)38-28-16-8-4-12-24(28)30/h1,3,5,7,9,11,13,15H,2,4,6,8,10,12,14,16-20H2,(H,33,37)(H,34,38)(H,35,39)(H,36,40)
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n/an/a 5.44n/an/an/an/an/an/a



Bologna University

Curated by ChEMBL


Assay Description
Inhibition of human serum recombinant BChE by Ellman's method


J Med Chem 50: 6446-9 (2007)


Article DOI: 10.1021/jm701225u
BindingDB Entry DOI: 10.7270/Q2FN15Z6
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM8963
PNG
(CHEMBL32823 | Homodimeric Tacrine Analog 3b | N-[7...)
Show SMILES C(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C33H40N4/c1(2-12-22-34-32-24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)3-13-23-35-33-26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33/h4,6,8,10,14,16,18,20H,1-3,5,7,9,11-13,15,17,19,21-23H2,(H,34,36)(H,35,37)
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n/an/a 5.66n/an/an/an/an/an/a



Bologna University

Curated by ChEMBL


Assay Description
Inhibition of human serum recombinant BChE by Ellman's method


J Med Chem 50: 6446-9 (2007)


Article DOI: 10.1021/jm701225u
BindingDB Entry DOI: 10.7270/Q2FN15Z6
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50228384
PNG
(CHEMBL440983 | N1,N2-bis(2-(5,6,7,8-tetrahydroacri...)
Show SMILES O=C(NCCNc1c2CCCCc2nc2ccccc12)C(=O)NCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C32H36N6O2/c39-31(35-19-17-33-29-21-9-1-5-13-25(21)37-26-14-6-2-10-22(26)29)32(40)36-20-18-34-30-23-11-3-7-15-27(23)38-28-16-8-4-12-24(28)30/h1,3,5,7,9,11,13,15H,2,4,6,8,10,12,14,16-20H2,(H,33,37)(H,34,38)(H,35,39)(H,36,40)
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n/an/a 6.65n/an/an/an/an/an/a



Bologna University

Curated by ChEMBL


Assay Description
Inhibition of human serum recombinant AChE by Ellman's method


J Med Chem 50: 6446-9 (2007)


Article DOI: 10.1021/jm701225u
BindingDB Entry DOI: 10.7270/Q2FN15Z6
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50228383
PNG
(1,7-bis(5,6,7,8-tetrahydroacridin-9-ylamino)heptan...)
Show SMILES O=C(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C33H38N4O/c38-23(11-9-21-34-32-24-13-1-5-17-28(24)36-29-18-6-2-14-25(29)32)12-10-22-35-33-26-15-3-7-19-30(26)37-31-20-8-4-16-27(31)33/h1,3,5,7,13,15,17,19H,2,4,6,8-12,14,16,18,20-22H2,(H,34,36)(H,35,37)
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n/an/a 11.3n/an/an/an/an/an/a



Bologna University

Curated by ChEMBL


Assay Description
Inhibition of human serum recombinant BChE by Ellman's method


J Med Chem 50: 6446-9 (2007)


Article DOI: 10.1021/jm701225u
BindingDB Entry DOI: 10.7270/Q2FN15Z6
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50228385
PNG
(CHEMBL235014 | N-(2-(2-(2-(5,6,7,8-tetrahydroacrid...)
Show SMILES C(COCCOCCNc1c2CCCCc2nc2ccccc12)Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C32H38N4O2/c1-5-13-27-23(9-1)31(24-10-2-6-14-28(24)35-27)33-17-19-37-21-22-38-20-18-34-32-25-11-3-7-15-29(25)36-30-16-8-4-12-26(30)32/h1,3,5,7,9,11,13,15H,2,4,6,8,10,12,14,16-22H2,(H,33,35)(H,34,36)
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n/an/a 19.7n/an/an/an/an/an/a



Bologna University

Curated by ChEMBL


Assay Description
Inhibition of human serum recombinant AChE by Ellman's method


J Med Chem 50: 6446-9 (2007)


Article DOI: 10.1021/jm701225u
BindingDB Entry DOI: 10.7270/Q2FN15Z6
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50228385
PNG
(CHEMBL235014 | N-(2-(2-(2-(5,6,7,8-tetrahydroacrid...)
Show SMILES C(COCCOCCNc1c2CCCCc2nc2ccccc12)Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C32H38N4O2/c1-5-13-27-23(9-1)31(24-10-2-6-14-28(24)35-27)33-17-19-37-21-22-38-20-18-34-32-25-11-3-7-15-29(25)36-30-16-8-4-12-26(30)32/h1,3,5,7,9,11,13,15H,2,4,6,8,10,12,14,16-22H2,(H,33,35)(H,34,36)
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n/an/a 35.1n/an/an/an/an/an/a



Bologna University

Curated by ChEMBL


Assay Description
Inhibition of human serum recombinant BChE by Ellman's method


J Med Chem 50: 6446-9 (2007)


Article DOI: 10.1021/jm701225u
BindingDB Entry DOI: 10.7270/Q2FN15Z6
More data for this
Ligand-Target Pair
Cholinesterase


(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 45.8n/an/an/an/an/an/a



Bologna University

Curated by ChEMBL


Assay Description
Inhibition of human serum recombinant BChE by Ellman's method


J Med Chem 50: 6446-9 (2007)


Article DOI: 10.1021/jm701225u
BindingDB Entry DOI: 10.7270/Q2FN15Z6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(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 424n/an/an/an/an/an/a



Bologna University

Curated by ChEMBL


Assay Description
Inhibition of human serum recombinant AChE by Ellman's method


J Med Chem 50: 6446-9 (2007)


Article DOI: 10.1021/jm701225u
BindingDB Entry DOI: 10.7270/Q2FN15Z6
More data for this
Ligand-Target Pair