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Compile Data Set for Download or QSAR

Found 23 hits with Last Name = 'liparulo' and Initial = 'i'   
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
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM50515598
PNG
(CHEMBL4526049)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(Cc2ccc(O)c(O)c2)CC1
Show InChI InChI=1S/C22H27ClN2O4/c1-29-22-12-18(24)17(23)11-16(22)19(26)4-2-14-6-8-25(9-7-14)13-15-3-5-20(27)21(28)10-15/h3,5,10-12,14,27-28H,2,4,6-9,13,24H2,1H3
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5.90n/an/an/an/an/an/an/an/a



Normandie Univ

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human brain 5HT4 receptor by radio ligand binding assay


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111596
BindingDB Entry DOI: 10.7270/Q2988BC8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM50515600
PNG
(CHEMBL4580044)
Show SMILES COc1ccc(CN2CCC(CCC(=O)c3cc(Cl)c(N)cc3OC)CC2)cc1O
Show InChI InChI=1S/C23H29ClN2O4/c1-29-22-6-4-16(11-21(22)28)14-26-9-7-15(8-10-26)3-5-20(27)17-12-18(24)19(25)13-23(17)30-2/h4,6,11-13,15,28H,3,5,7-10,14,25H2,1-2H3
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13n/an/an/an/an/an/an/an/a



Normandie Univ

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human brain 5HT4 receptor by radio ligand binding assay


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111596
BindingDB Entry DOI: 10.7270/Q2988BC8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM50515599
PNG
(CHEMBL4457426)
Show SMILES COc1cc(\C=C\C(=O)NCCN2CCC(CCC(=O)c3cc(Cl)c(N)cc3OC)CC2)ccc1O
Show InChI InChI=1S/C27H34ClN3O5/c1-35-25-17-22(29)21(28)16-20(25)23(32)6-3-18-9-12-31(13-10-18)14-11-30-27(34)8-5-19-4-7-24(33)26(15-19)36-2/h4-5,7-8,15-18,33H,3,6,9-14,29H2,1-2H3,(H,30,34)/b8-5+
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101n/an/an/an/an/an/an/an/a



Normandie Univ

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human brain 5HT4 receptor by radio ligand binding assay


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111596
BindingDB Entry DOI: 10.7270/Q2988BC8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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246n/an/an/an/an/an/an/an/a



Normandie Univ

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human brain 5HT4 receptor by radio ligand binding assay


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111596
BindingDB Entry DOI: 10.7270/Q2988BC8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM50515598
PNG
(CHEMBL4526049)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(Cc2ccc(O)c(O)c2)CC1
Show InChI InChI=1S/C22H27ClN2O4/c1-29-22-12-18(24)17(23)11-16(22)19(26)4-2-14-6-8-25(9-7-14)13-15-3-5-20(27)21(28)10-15/h3,5,10-12,14,27-28H,2,4,6-9,13,24H2,1H3
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n/an/a 7.5n/an/an/an/an/an/a



Normandie Univ

Curated by ChEMBL


Assay Description
Displacement of [3H]-GR 113808 from recombinant human brain 5HT4 receptor measured after 60 mins by radio ligand binding assay


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111596
BindingDB Entry DOI: 10.7270/Q2988BC8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
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n/an/a 12n/an/an/an/an/an/a



Normandie Univ

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes AChE assessed as reduction in 5-thio-2-nitrobenzoate anion formation using acetylthiocholine iodide as substrate pre...


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111596
BindingDB Entry DOI: 10.7270/Q2988BC8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM50515600
PNG
(CHEMBL4580044)
Show SMILES COc1ccc(CN2CCC(CCC(=O)c3cc(Cl)c(N)cc3OC)CC2)cc1O
Show InChI InChI=1S/C23H29ClN2O4/c1-29-22-6-4-16(11-21(22)28)14-26-9-7-15(8-10-26)3-5-20(27)17-12-18(24)19(25)13-23(17)30-2/h4,6,11-13,15,28H,3,5,7-10,14,25H2,1-2H3
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n/an/a 15n/an/an/an/an/an/a



Normandie Univ

Curated by ChEMBL


Assay Description
Displacement of [3H]-GR 113808 from recombinant human brain 5HT4 receptor measured after 60 mins by radio ligand binding assay


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111596
BindingDB Entry DOI: 10.7270/Q2988BC8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM50515599
PNG
(CHEMBL4457426)
Show SMILES COc1cc(\C=C\C(=O)NCCN2CCC(CCC(=O)c3cc(Cl)c(N)cc3OC)CC2)ccc1O
Show InChI InChI=1S/C27H34ClN3O5/c1-35-25-17-22(29)21(28)16-20(25)23(32)6-3-18-9-12-31(13-10-18)14-11-30-27(34)8-5-19-4-7-24(33)26(15-19)36-2/h4-5,7-8,15-18,33H,3,6,9-14,29H2,1-2H3,(H,30,34)/b8-5+
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n/an/a 101n/an/an/an/an/an/a



Normandie Univ

Curated by ChEMBL


Assay Description
Displacement of [3H]-GR 113808 from recombinant human brain 5HT4 receptor measured after 60 mins by radio ligand binding assay


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111596
BindingDB Entry DOI: 10.7270/Q2988BC8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50515598
PNG
(CHEMBL4526049)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(Cc2ccc(O)c(O)c2)CC1
Show InChI InChI=1S/C22H27ClN2O4/c1-29-22-12-18(24)17(23)11-16(22)19(26)4-2-14-6-8-25(9-7-14)13-15-3-5-20(27)21(28)10-15/h3,5,10-12,14,27-28H,2,4,6-9,13,24H2,1H3
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n/an/a 138n/an/an/an/an/an/a



Normandie Univ

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes AChE assessed as reduction in 5-thio-2-nitrobenzoate anion formation using acetylthiocholine iodide as substrate pre...


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111596
BindingDB Entry DOI: 10.7270/Q2988BC8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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n/an/a 323n/an/an/an/an/an/a



Normandie Univ

Curated by ChEMBL


Assay Description
Displacement of [3H]-GR 113808 from recombinant human brain 5HT4 receptor measured after 60 mins by radio ligand binding assay


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111596
BindingDB Entry DOI: 10.7270/Q2988BC8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50515601
PNG
(CHEMBL4527729)
Show SMILES COc1cc(CN2CCC(CCC(=O)c3cc(Cl)c(N)cc3OC)CC2)ccc1O
Show InChI InChI=1S/C23H29ClN2O4/c1-29-22-13-19(25)18(24)12-17(22)20(27)5-3-15-7-9-26(10-8-15)14-16-4-6-21(28)23(11-16)30-2/h4,6,11-13,15,28H,3,5,7-10,14,25H2,1-2H3
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n/an/a 535n/an/an/an/an/an/a



Normandie Univ

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes AChE assessed as reduction in 5-thio-2-nitrobenzoate anion formation using acetylthiocholine iodide as substrate pre...


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111596
BindingDB Entry DOI: 10.7270/Q2988BC8
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50597595
PNG
(CHEMBL5190179)
Show SMILES OCCCCCCCCc1ccc(CN2CCCCCC2)c(O)c1
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n/an/a 4.62E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00046b
BindingDB Entry DOI: 10.7270/Q2WM1JG5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50139053
PNG
(CHEMBL3752227)
Show SMILES CCN(CCCCCCCCc1cccc(OC)c1)Cc1ccccc1OC
Show InChI InChI=1S/C25H37NO2/c1-4-26(21-23-16-10-11-18-25(23)28-3)19-12-8-6-5-7-9-14-22-15-13-17-24(20-22)27-2/h10-11,13,15-18,20H,4-9,12,14,19,21H2,1-3H3
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n/an/a 5.65E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00046b
BindingDB Entry DOI: 10.7270/Q2WM1JG5
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50597594
PNG
(CHEMBL5183866)
Show SMILES OCCCCCCCCc1ccc(CN2CCCCC2)c(O)c1
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n/an/a 6.12E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00046b
BindingDB Entry DOI: 10.7270/Q2WM1JG5
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50597596
PNG
(CHEMBL5195029)
Show SMILES CN(Cc1ccccc1)Cc1ccc(CCCCCCCCO)cc1O
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n/an/a 6.74E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00046b
BindingDB Entry DOI: 10.7270/Q2WM1JG5
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50597593
PNG
(CHEMBL5192958)
Show SMILES OCCCCCCCCc1ccc(CN2CCCC2)c(O)c1
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n/an/a 1.33E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00046b
BindingDB Entry DOI: 10.7270/Q2WM1JG5
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50597597
PNG
(CHEMBL5176423)
Show SMILES CCN(CC)Cc1ccc(CCCCCCCCO)cc1O
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n/an/a 1.75E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00046b
BindingDB Entry DOI: 10.7270/Q2WM1JG5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50597594
PNG
(CHEMBL5183866)
Show SMILES OCCCCCCCCc1ccc(CN2CCCCC2)c(O)c1
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n/an/a 3.00E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00046b
BindingDB Entry DOI: 10.7270/Q2WM1JG5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50597593
PNG
(CHEMBL5192958)
Show SMILES OCCCCCCCCc1ccc(CN2CCCC2)c(O)c1
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n/an/a 4.76E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00046b
BindingDB Entry DOI: 10.7270/Q2WM1JG5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50597595
PNG
(CHEMBL5190179)
Show SMILES OCCCCCCCCc1ccc(CN2CCCCCC2)c(O)c1
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n/an/a 7.85E+5n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d1md00046b
BindingDB Entry DOI: 10.7270/Q2WM1JG5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM50515600
PNG
(CHEMBL4580044)
Show SMILES COc1ccc(CN2CCC(CCC(=O)c3cc(Cl)c(N)cc3OC)CC2)cc1O
Show InChI InChI=1S/C23H29ClN2O4/c1-29-22-6-4-16(11-21(22)28)14-26-9-7-15(8-10-26)3-5-20(27)17-12-18(24)19(25)13-23(17)30-2/h4,6,11-13,15,28H,3,5,7-10,14,25H2,1-2H3
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n/an/an/an/a 1.40n/an/an/an/a



Normandie Univ

Curated by ChEMBL


Assay Description
Partial agonist activity at human HA-tagged 5HT4 receptor expressed in COS7 cells assessed as induction of cAMP production measured after 10 mins by ...


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111596
BindingDB Entry DOI: 10.7270/Q2988BC8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM50515598
PNG
(CHEMBL4526049)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(Cc2ccc(O)c(O)c2)CC1
Show InChI InChI=1S/C22H27ClN2O4/c1-29-22-12-18(24)17(23)11-16(22)19(26)4-2-14-6-8-25(9-7-14)13-15-3-5-20(27)21(28)10-15/h3,5,10-12,14,27-28H,2,4,6-9,13,24H2,1H3
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n/an/an/an/a 2.80n/an/an/an/a



Normandie Univ

Curated by ChEMBL


Assay Description
Partial agonist activity at human HA-tagged 5HT4 receptor expressed in COS7 cells assessed as induction of cAMP production measured after 10 mins by ...


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111596
BindingDB Entry DOI: 10.7270/Q2988BC8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4


(Homo sapiens (Human))
BDBM50515599
PNG
(CHEMBL4457426)
Show SMILES COc1cc(\C=C\C(=O)NCCN2CCC(CCC(=O)c3cc(Cl)c(N)cc3OC)CC2)ccc1O
Show InChI InChI=1S/C27H34ClN3O5/c1-35-25-17-22(29)21(28)16-20(25)23(32)6-3-18-9-12-31(13-10-18)14-11-30-27(34)8-5-19-4-7-24(33)26(15-19)36-2/h4-5,7-8,15-18,33H,3,6,9-14,29H2,1-2H3,(H,30,34)/b8-5+
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n/an/an/an/a 4.5n/an/an/an/a



Normandie Univ

Curated by ChEMBL


Assay Description
Partial agonist activity at human HA-tagged 5HT4 receptor expressed in COS7 cells assessed as induction of cAMP production measured after 10 mins by ...


Eur J Med Chem 182: (2019)


Article DOI: 10.1016/j.ejmech.2019.111596
BindingDB Entry DOI: 10.7270/Q2988BC8
More data for this
Ligand-Target Pair