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Compile Data Set for Download or QSAR

Found 202 hits with Last Name = 'uliassi' and Initial = 'e'   
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
P2Y purinoceptor 14


(Homo sapiens (Human))		BDBM50512416
PNG
(CHEMBL4447162)
Show SMILES Nc1ccc2c(-c3ccc(cc3C(O)=O)C(=O)NCCCCCCn3cc(CCCCN4CCC(CC4)c4ccc(cc4)-c4cc(cc5cc(ccc45)-c4ccc(cc4)C(F)(F)F)C(O)=O)nn3)c3ccc(=N)c(c3oc2c1S(O)(=O)=O)S(O)(=O)=O |(41.72,-13.14,;41.86,-14.67,;40.6,-15.57,;40.74,-17.1,;42.13,-17.74,;42.28,-19.27,;41.03,-20.17,;41.18,-21.7,;39.93,-22.59,;38.53,-21.95,;38.38,-20.42,;39.63,-19.53,;39.47,-17.99,;37.94,-17.87,;39.87,-16.5,;37.28,-22.84,;37.42,-24.37,;35.88,-22.2,;34.62,-23.09,;33.22,-22.45,;31.97,-23.35,;30.57,-22.71,;29.31,-23.6,;27.91,-22.96,;26.66,-23.85,;25.2,-23.36,;24.28,-24.6,;22.74,-24.59,;21.98,-23.25,;20.44,-23.23,;19.69,-21.89,;18.15,-21.87,;17.36,-23.2,;15.83,-23.18,;15.07,-21.84,;15.84,-20.51,;17.39,-20.53,;13.54,-21.84,;12.76,-23.17,;11.22,-23.15,;10.46,-21.81,;11.23,-20.49,;12.77,-20.49,;8.92,-21.8,;8.16,-20.45,;6.61,-20.45,;5.83,-21.78,;6.59,-23.12,;5.82,-24.44,;6.58,-25.78,;8.12,-25.8,;8.9,-24.47,;8.14,-23.13,;5.79,-27.1,;4.25,-27.09,;3.47,-28.41,;4.23,-29.76,;5.78,-29.76,;6.55,-28.44,;3.45,-31.08,;1.91,-31.07,;4.21,-32.42,;2.67,-32.41,;5.84,-19.11,;4.3,-19.1,;6.62,-17.78,;25.17,-25.85,;26.64,-25.39,;43.68,-19.91,;43.82,-21.43,;45.21,-22.07,;46.46,-21.19,;47.86,-21.84,;46.33,-19.66,;44.93,-19.02,;44.8,-17.49,;43.39,-16.85,;43.26,-15.32,;44.51,-14.44,;45.91,-15.09,;43.74,-13.1,;45.28,-13.09,;47.58,-18.77,;48.98,-19.41,;46.8,-17.43,;48.35,-17.43,)|
Show InChI InChI=1S/C62H58F3N7O12S2/c63-62(64,65)44-16-12-37(13-17-44)40-14-18-46-42(31-40)32-43(60(74)75)34-50(46)39-10-8-36(9-11-39)38-24-29-71(30-25-38)27-6-3-7-45-35-72(70-69-45)28-5-2-1-4-26-68-59(73)41-15-19-47(51(33-41)61(76)77)54-48-20-22-52(66)57(85(78,79)80)55(48)84-56-49(54)21-23-53(67)58(56)86(81,82)83/h8-23,31-35,38,66H,1-7,24-30,67H2,(H,68,73)(H,74,75)(H,76,77)(H,78,79,80)(H,81,82,83)
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 0.0800n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Antagonist activity at human P2Y14R expressed in CHO cells assessed as inhibition of UDPG-mediated reduction of forskolin-induced [3H]cAMP production...

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
P2Y purinoceptor 14


(Homo sapiens (Human))		BDBM50512416
PNG
(CHEMBL4447162)
Show SMILES Nc1ccc2c(-c3ccc(cc3C(O)=O)C(=O)NCCCCCCn3cc(CCCCN4CCC(CC4)c4ccc(cc4)-c4cc(cc5cc(ccc45)-c4ccc(cc4)C(F)(F)F)C(O)=O)nn3)c3ccc(=N)c(c3oc2c1S(O)(=O)=O)S(O)(=O)=O |(41.72,-13.14,;41.86,-14.67,;40.6,-15.57,;40.74,-17.1,;42.13,-17.74,;42.28,-19.27,;41.03,-20.17,;41.18,-21.7,;39.93,-22.59,;38.53,-21.95,;38.38,-20.42,;39.63,-19.53,;39.47,-17.99,;37.94,-17.87,;39.87,-16.5,;37.28,-22.84,;37.42,-24.37,;35.88,-22.2,;34.62,-23.09,;33.22,-22.45,;31.97,-23.35,;30.57,-22.71,;29.31,-23.6,;27.91,-22.96,;26.66,-23.85,;25.2,-23.36,;24.28,-24.6,;22.74,-24.59,;21.98,-23.25,;20.44,-23.23,;19.69,-21.89,;18.15,-21.87,;17.36,-23.2,;15.83,-23.18,;15.07,-21.84,;15.84,-20.51,;17.39,-20.53,;13.54,-21.84,;12.76,-23.17,;11.22,-23.15,;10.46,-21.81,;11.23,-20.49,;12.77,-20.49,;8.92,-21.8,;8.16,-20.45,;6.61,-20.45,;5.83,-21.78,;6.59,-23.12,;5.82,-24.44,;6.58,-25.78,;8.12,-25.8,;8.9,-24.47,;8.14,-23.13,;5.79,-27.1,;4.25,-27.09,;3.47,-28.41,;4.23,-29.76,;5.78,-29.76,;6.55,-28.44,;3.45,-31.08,;1.91,-31.07,;4.21,-32.42,;2.67,-32.41,;5.84,-19.11,;4.3,-19.1,;6.62,-17.78,;25.17,-25.85,;26.64,-25.39,;43.68,-19.91,;43.82,-21.43,;45.21,-22.07,;46.46,-21.19,;47.86,-21.84,;46.33,-19.66,;44.93,-19.02,;44.8,-17.49,;43.39,-16.85,;43.26,-15.32,;44.51,-14.44,;45.91,-15.09,;43.74,-13.1,;45.28,-13.09,;47.58,-18.77,;48.98,-19.41,;46.8,-17.43,;48.35,-17.43,)|
Show InChI InChI=1S/C62H58F3N7O12S2/c63-62(64,65)44-16-12-37(13-17-44)40-14-18-46-42(31-40)32-43(60(74)75)34-50(46)39-10-8-36(9-11-39)38-24-29-71(30-25-38)27-6-3-7-45-35-72(70-69-45)28-5-2-1-4-26-68-59(73)41-15-19-47(51(33-41)61(76)77)54-48-20-22-52(66)57(85(78,79)80)55(48)84-56-49(54)21-23-53(67)58(56)86(81,82)83/h8-23,31-35,38,66H,1-7,24-30,67H2,(H,68,73)(H,74,75)(H,76,77)(H,78,79,80)(H,81,82,83)
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 0.0800n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Antagonist activity at human P2Y14R expressed in CHO cells assessed as inhibition of UDPG-mediated reduction of forskolin-induced [3H]cAMP production...

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))		BDBM50532693
PNG
(CHEMBL4544251)
Show SMILES OC(=O)c1cc(cc(c1)-n1cc(nn1)-c1ccc(Cl)s1)-c1ccc(cc1)C1CCNCC1
Show InChI InChI=1S/C24H21ClN4O2S/c25-23-6-5-22(32-23)21-14-29(28-27-21)20-12-18(11-19(13-20)24(30)31)16-3-1-15(2-4-16)17-7-9-26-10-8-17/h1-6,11-14,17,26H,7-10H2,(H,30,31)
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 170n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to human H1 histamine receptor expressed in HEK cells by PDSP assay

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))		BDBM50532693
PNG
(CHEMBL4544251)
Show SMILES OC(=O)c1cc(cc(c1)-n1cc(nn1)-c1ccc(Cl)s1)-c1ccc(cc1)C1CCNCC1
Show InChI InChI=1S/C24H21ClN4O2S/c25-23-6-5-22(32-23)21-14-29(28-27-21)20-12-18(11-19(13-20)24(30)31)16-3-1-15(2-4-16)17-7-9-26-10-8-17/h1-6,11-14,17,26H,7-10H2,(H,30,31)
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 170n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to human H1 histamine receptor expressed in HEK cells by PDSP assay

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))		BDBM50532693
PNG
(CHEMBL4544251)
Show SMILES OC(=O)c1cc(cc(c1)-n1cc(nn1)-c1ccc(Cl)s1)-c1ccc(cc1)C1CCNCC1
Show InChI InChI=1S/C24H21ClN4O2S/c25-23-6-5-22(32-23)21-14-29(28-27-21)20-12-18(11-19(13-20)24(30)31)16-3-1-15(2-4-16)17-7-9-26-10-8-17/h1-6,11-14,17,26H,7-10H2,(H,30,31)
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 1.32E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to human alpha2C receptor expressed in MDCK cells by PDSP assay

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))		BDBM50532693
PNG
(CHEMBL4544251)
Show SMILES OC(=O)c1cc(cc(c1)-n1cc(nn1)-c1ccc(Cl)s1)-c1ccc(cc1)C1CCNCC1
Show InChI InChI=1S/C24H21ClN4O2S/c25-23-6-5-22(32-23)21-14-29(28-27-21)20-12-18(11-19(13-20)24(30)31)16-3-1-15(2-4-16)17-7-9-26-10-8-17/h1-6,11-14,17,26H,7-10H2,(H,30,31)
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 1.32E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to human alpha2C receptor expressed in MDCK cells by PDSP assay

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50532691
PNG
(CHEMBL4455037)
Show SMILES OC(=O)c1cc(cc(c1)-c1ccc(cc1)C1CCNCC1)C#Cc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C27H22F3NO2/c28-27(29,30)25-9-3-18(4-10-25)1-2-19-15-23(17-24(16-19)26(32)33)21-7-5-20(6-8-21)22-11-13-31-14-12-22/h3-10,15-17,22,31H,11-14H2,(H,32,33)
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 1.46E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to guinea pig sigma1 receptor by PDSP assay

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))		BDBM50532691
PNG
(CHEMBL4455037)
Show SMILES OC(=O)c1cc(cc(c1)-c1ccc(cc1)C1CCNCC1)C#Cc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C27H22F3NO2/c28-27(29,30)25-9-3-18(4-10-25)1-2-19-15-23(17-24(16-19)26(32)33)21-7-5-20(6-8-21)22-11-13-31-14-12-22/h3-10,15-17,22,31H,11-14H2,(H,32,33)
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 1.46E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to guinea pig sigma1 receptor by PDSP assay

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))		BDBM50532693
PNG
(CHEMBL4544251)
Show SMILES OC(=O)c1cc(cc(c1)-n1cc(nn1)-c1ccc(Cl)s1)-c1ccc(cc1)C1CCNCC1
Show InChI InChI=1S/C24H21ClN4O2S/c25-23-6-5-22(32-23)21-14-29(28-27-21)20-12-18(11-19(13-20)24(30)31)16-3-1-15(2-4-16)17-7-9-26-10-8-17/h1-6,11-14,17,26H,7-10H2,(H,30,31)
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 1.56E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to human alpha2A receptor expressed in MDCK cells by PDSP assay

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))		BDBM50532693
PNG
(CHEMBL4544251)
Show SMILES OC(=O)c1cc(cc(c1)-n1cc(nn1)-c1ccc(Cl)s1)-c1ccc(cc1)C1CCNCC1
Show InChI InChI=1S/C24H21ClN4O2S/c25-23-6-5-22(32-23)21-14-29(28-27-21)20-12-18(11-19(13-20)24(30)31)16-3-1-15(2-4-16)17-7-9-26-10-8-17/h1-6,11-14,17,26H,7-10H2,(H,30,31)
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 1.56E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to human alpha2A receptor expressed in MDCK cells by PDSP assay

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50278487
PNG
(CHEMBL3585376)
Show SMILES CN(C)CCOc1cc2ccc(OC3=CC(=O)c4cc5ccccc5cc4C3=O)cc2oc1=O |t:13|
Show InChI InChI=1S/C27H21NO6/c1-28(2)9-10-32-25-13-18-7-8-19(14-23(18)34-27(25)31)33-24-15-22(29)20-11-16-5-3-4-6-17(16)12-21(20)26(24)30/h3-8,11-15H,9-10H2,1-2H3
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 2.30E+3n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Displacement of 125-I echistatin from Vitronectin receptor (alpha v beta3)

Eur J Med Chem 141: 138-148 (2017)


Article DOI: 10.1016/j.ejmech.2017.10.005
BindingDB Entry DOI: 10.7270/Q2JD50B3
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))		BDBM50456168
PNG
(CHEMBL1800685)
Show SMILES OC(=O)c1cc(-c2ccc(cc2)C2CCNCC2)c2ccc(cc2c1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C29H24F3NO2/c30-29(31,32)25-8-5-19(6-9-25)22-7-10-26-23(15-22)16-24(28(34)35)17-27(26)21-3-1-18(2-4-21)20-11-13-33-14-12-20/h1-10,15-17,20,33H,11-14H2,(H,34,35)
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 2.75E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to human delta opioid receptor expressed in HEK cells by PDSP assay

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))		BDBM50456168
PNG
(CHEMBL1800685)
Show SMILES OC(=O)c1cc(-c2ccc(cc2)C2CCNCC2)c2ccc(cc2c1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C29H24F3NO2/c30-29(31,32)25-8-5-19(6-9-25)22-7-10-26-23(15-22)16-24(28(34)35)17-27(26)21-3-1-18(2-4-21)20-11-13-33-14-12-20/h1-10,15-17,20,33H,11-14H2,(H,34,35)
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 2.75E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to human delta opioid receptor expressed in HEK cells by PDSP assay

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Rattus norvegicus (Rat))		BDBM50532691
PNG
(CHEMBL4455037)
Show SMILES OC(=O)c1cc(cc(c1)-c1ccc(cc1)C1CCNCC1)C#Cc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C27H22F3NO2/c28-27(29,30)25-9-3-18(4-10-25)1-2-19-15-23(17-24(16-19)26(32)33)21-7-5-20(6-8-21)22-11-13-31-14-12-22/h3-10,15-17,22,31H,11-14H2,(H,32,33)
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 3.60E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to sigma 2 receptor in rat PC3 cells by PDSP assay

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Rattus norvegicus (Rat))		BDBM50532691
PNG
(CHEMBL4455037)
Show SMILES OC(=O)c1cc(cc(c1)-c1ccc(cc1)C1CCNCC1)C#Cc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C27H22F3NO2/c28-27(29,30)25-9-3-18(4-10-25)1-2-19-15-23(17-24(16-19)26(32)33)21-7-5-20(6-8-21)22-11-13-31-14-12-22/h3-10,15-17,22,31H,11-14H2,(H,32,33)
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 3.60E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to sigma 2 receptor in rat PC3 cells by PDSP assay

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50278488
PNG
(CHEMBL4159241)
Show SMILES C1CCN(C1)C1(CCCCC1)c1ccc(s1)-c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C22H26N2S/c1-2-11-22(12-3-1,24-14-4-5-15-24)21-9-8-20(25-21)18-6-7-19-17(16-18)10-13-23-19/h6-10,13,16,23H,1-5,11-12,14-15H2
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PubMed
 4.00E+3n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi trypanothione reductase assessed as reduction in NADPH consumption using varying levels of trypanothione disulfide as...

Eur J Med Chem 141: 138-148 (2017)


Article DOI: 10.1016/j.ejmech.2017.10.005
BindingDB Entry DOI: 10.7270/Q2JD50B3
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50278486
PNG
(CHEMBL4160100)
Show SMILES Oc1cccc2C(=O)c3c(oc4c3c(=O)oc3ccccc43)C(=O)c12
Show InChI InChI=1S/C19H8O6/c20-10-6-3-5-9-12(10)16(22)18-13(15(9)21)14-17(25-18)8-4-1-2-7-11(8)24-19(14)23/h1-7,20H
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 5.60E+3n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Mixed-type inhibition of Trypanosoma cruzi trypanothione reductase assessed as reduction in NADPH consumption using varying levels of trypanothione d...

Eur J Med Chem 141: 138-148 (2017)


Article DOI: 10.1016/j.ejmech.2017.10.005
BindingDB Entry DOI: 10.7270/Q2JD50B3
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM77970
PNG
(3-(2-chloranyl-5,6-dihydrobenzo[b][1]benzazepin-11...)
Show SMILES CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12
Show InChI InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3
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 6.50E+3n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi trypanothione reductase assessed as reduction in NADPH consumption using varying levels of trypanothione disulfide as...

Eur J Med Chem 141: 138-148 (2017)


Article DOI: 10.1016/j.ejmech.2017.10.005
BindingDB Entry DOI: 10.7270/Q2JD50B3
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Rattus norvegicus (Rat))		BDBM50456168
PNG
(CHEMBL1800685)
Show SMILES OC(=O)c1cc(-c2ccc(cc2)C2CCNCC2)c2ccc(cc2c1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C29H24F3NO2/c30-29(31,32)25-8-5-19(6-9-25)22-7-10-26-23(15-22)16-24(28(34)35)17-27(26)21-3-1-18(2-4-21)20-11-13-33-14-12-20/h1-10,15-17,20,33H,11-14H2,(H,34,35)
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 6.79E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to rat D3 dopamine receptor expressed in HEK293T cells by PDSP assay

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Rattus norvegicus (Rat))		BDBM50456168
PNG
(CHEMBL1800685)
Show SMILES OC(=O)c1cc(-c2ccc(cc2)C2CCNCC2)c2ccc(cc2c1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C29H24F3NO2/c30-29(31,32)25-8-5-19(6-9-25)22-7-10-26-23(15-22)16-24(28(34)35)17-27(26)21-3-1-18(2-4-21)20-11-13-33-14-12-20/h1-10,15-17,20,33H,11-14H2,(H,34,35)
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 6.79E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to rat D3 dopamine receptor expressed in HEK293T cells by PDSP assay

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)		BDBM50278489
PNG
(CHEMBL4170316)
Show SMILES COc1cccc2C(=O)c3c(oc4c3c(=O)oc3ccccc43)C(=O)c12
Show InChI InChI=1S/C20H10O6/c1-24-12-8-4-6-10-13(12)17(22)19-14(16(10)21)15-18(26-19)9-5-2-3-7-11(9)25-20(15)23/h2-8H,1H3
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 2.24E+4n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Trypanosoma cruzi trypanothione reductase assessed as reduction in NADPH consumption using varying levels of trypanothi...

Eur J Med Chem 141: 138-148 (2017)


Article DOI: 10.1016/j.ejmech.2017.10.005
BindingDB Entry DOI: 10.7270/Q2JD50B3
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50523376
PNG
(CHEMBL4589980)
Show SMILES Clc1cccc2nc3CCCCc3c(NCCCCCCC(=O)NCCc3c[nH]c4ccccc34)c12
Show InChI InChI=1S/C30H35ClN4O/c31-24-12-9-15-27-29(24)30(23-11-5-7-14-26(23)35-27)33-18-8-2-1-3-16-28(36)32-19-17-21-20-34-25-13-6-4-10-22(21)25/h4,6,9-10,12-13,15,20,34H,1-3,5,7-8,11,14,16-19H2,(H,32,36)(H,33,35)
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n/an/a 0.00800n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...

Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair
P2Y purinoceptor 14


(Homo sapiens (Human))		BDBM50456168
PNG
(CHEMBL1800685)
Show SMILES OC(=O)c1cc(-c2ccc(cc2)C2CCNCC2)c2ccc(cc2c1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C29H24F3NO2/c30-29(31,32)25-8-5-19(6-9-25)22-7-10-26-23(15-22)16-24(28(34)35)17-27(26)21-3-1-18(2-4-21)20-11-13-33-14-12-20/h1-10,15-17,20,33H,11-14H2,(H,34,35)
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n/an/a 0.400n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Antagonist activity human P2Y14R expressed in African green monkey COS7 cells assessed as inhibition of UDPG-induced [3H]inositol phosphate accumulat...

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
P2Y purinoceptor 14


(Homo sapiens (Human))		BDBM50456168
PNG
(CHEMBL1800685)
Show SMILES OC(=O)c1cc(-c2ccc(cc2)C2CCNCC2)c2ccc(cc2c1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C29H24F3NO2/c30-29(31,32)25-8-5-19(6-9-25)22-7-10-26-23(15-22)16-24(28(34)35)17-27(26)21-3-1-18(2-4-21)20-11-13-33-14-12-20/h1-10,15-17,20,33H,11-14H2,(H,34,35)
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n/an/a 0.400n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Antagonist activity human P2Y14R expressed in African green monkey COS7 cells assessed as inhibition of UDPG-induced [3H]inositol phosphate accumulat...

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50028685
PNG
(CHEMBL3356536)
Show SMILES Oc1cccc2C(=O)C(NCCNc3c4CCCCc4nc4cc(Cl)ccc34)=CC(=O)c12 |c:30|
Show InChI InChI=1S/C25H22ClN3O3/c26-14-8-9-16-19(12-14)29-18-6-2-1-4-15(18)24(16)28-11-10-27-20-13-22(31)23-17(25(20)32)5-3-7-21(23)30/h3,5,7-9,12-13,27,30H,1-2,4,6,10-11H2,(H,28,29)
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n/an/a 0.720n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...

Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50028685
PNG
(CHEMBL3356536)
Show SMILES Oc1cccc2C(=O)C(NCCNc3c4CCCCc4nc4cc(Cl)ccc34)=CC(=O)c12 |c:30|
Show InChI InChI=1S/C25H22ClN3O3/c26-14-8-9-16-19(12-14)29-18-6-2-1-4-15(18)24(16)28-11-10-27-20-13-22(31)23-17(25(20)32)5-3-7-21(23)30/h3,5,7-9,12-13,27,30H,1-2,4,6,10-11H2,(H,28,29)
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n/an/a 0.720n/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE after 5 mins by Ellman method

J Med Chem 57: 8576-89 (2014)


Article DOI: 10.1021/jm5010804
BindingDB Entry DOI: 10.7270/Q25H7HVD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50523394
PNG
(CHEMBL4448188)
Show SMILES Clc1ccc2c(NCCCCCC(=O)NCCc3cc4ccccc4[nH]3)c3CCCCc3nc2c1
Show InChI InChI=1S/C29H33ClN4O/c30-21-13-14-24-27(19-21)34-26-11-6-4-9-23(26)29(24)32-16-7-1-2-12-28(35)31-17-15-22-18-20-8-3-5-10-25(20)33-22/h3,5,8,10,13-14,18-19,33H,1-2,4,6-7,9,11-12,15-17H2,(H,31,35)(H,32,34)
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n/an/a 0.730n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...

Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(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 1.60n/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE after 5 mins by Ellman method

J Med Chem 57: 8576-89 (2014)


Article DOI: 10.1021/jm5010804
BindingDB Entry DOI: 10.7270/Q25H7HVD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50028681
PNG
(CHEMBL3356532)
Show SMILES Clc1ccc2c(NCCNC3=CC(=O)c4ccccc4C3=O)c3CCCCc3nc2c1 |t:10|
Show InChI InChI=1S/C25H22ClN3O2/c26-15-9-10-19-21(13-15)29-20-8-4-3-7-18(20)24(19)28-12-11-27-22-14-23(30)16-5-1-2-6-17(16)25(22)31/h1-2,5-6,9-10,13-14,27H,3-4,7-8,11-12H2,(H,28,29)
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n/an/a 1.90n/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE after 5 mins by Ellman method

J Med Chem 57: 8576-89 (2014)


Article DOI: 10.1021/jm5010804
BindingDB Entry DOI: 10.7270/Q25H7HVD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50028691
PNG
(CHEMBL3356951)
Show SMILES ClC1=C(NCCNc2c3CCCCc3nc3cc(Cl)ccc23)C(=O)c2ccccc2C1=O |c:1|
Show InChI InChI=1S/C25H21Cl2N3O2/c26-14-9-10-18-20(13-14)30-19-8-4-3-7-17(19)22(18)28-11-12-29-23-21(27)24(31)15-5-1-2-6-16(15)25(23)32/h1-2,5-6,9-10,13,29H,3-4,7-8,11-12H2,(H,28,30)
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n/an/a 3.20n/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE after 5 mins by Ellman method

J Med Chem 57: 8576-89 (2014)


Article DOI: 10.1021/jm5010804
BindingDB Entry DOI: 10.7270/Q25H7HVD
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50099602
PNG
(CHEMBL3343931)
Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2CCCCc2nc2ccccc12 |r|
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n/an/a 3.90n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...

Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50028682
PNG
(CHEMBL3356533)
Show SMILES Clc1ccc2c(NCCCNC3=CC(=O)c4ccccc4C3=O)c3CCCCc3nc2c1 |t:11|
Show InChI InChI=1S/C26H24ClN3O2/c27-16-10-11-20-22(14-16)30-21-9-4-3-8-19(21)25(20)29-13-5-12-28-23-15-24(31)17-6-1-2-7-18(17)26(23)32/h1-2,6-7,10-11,14-15,28H,3-5,8-9,12-13H2,(H,29,30)
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n/an/a 5.40n/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE after 5 mins by Ellman method

J Med Chem 57: 8576-89 (2014)


Article DOI: 10.1021/jm5010804
BindingDB Entry DOI: 10.7270/Q25H7HVD
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50028679
PNG
(CHEMBL3356530)
Show SMILES O=C1C=C(NCCNc2c3CCCCc3nc3ccccc23)C(=O)c2ccccc12 |t:2|
Show InChI InChI=1S/C25H23N3O2/c29-23-15-22(25(30)17-8-2-1-7-16(17)23)26-13-14-27-24-18-9-3-5-11-20(18)28-21-12-6-4-10-19(21)24/h1-3,5,7-9,11,15,26H,4,6,10,12-14H2,(H,27,28)
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n/an/a 5.5n/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BChE after 5 mins by Ellman method

J Med Chem 57: 8576-89 (2014)


Article DOI: 10.1021/jm5010804
BindingDB Entry DOI: 10.7270/Q25H7HVD
More data for this
Ligand-Target Pair
P2Y purinoceptor 14


(Homo sapiens (Human))		BDBM50456168
PNG
(CHEMBL1800685)
Show SMILES OC(=O)c1cc(-c2ccc(cc2)C2CCNCC2)c2ccc(cc2c1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C29H24F3NO2/c30-29(31,32)25-8-5-19(6-9-25)22-7-10-26-23(15-22)16-24(28(34)35)17-27(26)21-3-1-18(2-4-21)20-11-13-33-14-12-20/h1-10,15-17,20,33H,11-14H2,(H,34,35)
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n/an/a 6n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 6-Amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy-6-(4-(trifluoromethyl)phenyl)-naphthalen-1-yl)phenyl)piperidin-1-yl)-butyl)-1H-1,2,...

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
P2Y purinoceptor 14


(Homo sapiens (Human))		BDBM50456168
PNG
(CHEMBL1800685)
Show SMILES OC(=O)c1cc(-c2ccc(cc2)C2CCNCC2)c2ccc(cc2c1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C29H24F3NO2/c30-29(31,32)25-8-5-19(6-9-25)22-7-10-26-23(15-22)16-24(28(34)35)17-27(26)21-3-1-18(2-4-21)20-11-13-33-14-12-20/h1-10,15-17,20,33H,11-14H2,(H,34,35)
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n/an/a 6n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of 6-Amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy-6-(4-(trifluoromethyl)phenyl)-naphthalen-1-yl)phenyl)piperidin-1-yl)-butyl)-1H-1,2,...

J Med Chem 59: 6149-68 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00044
BindingDB Entry DOI: 10.7270/Q2DJ5K34
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50523387
PNG
(CHEMBL4556281)
Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C30H36ClN5O.2ClH/c31-21-13-14-24-28(18-21)36-27-12-6-4-10-23(27)29(24)33-15-7-1-2-8-16-34-30(37)25(32)17-20-19-35-26-11-5-3-9-22(20)26;;/h3,5,9,11,13-14,18-19,25,35H,1-2,4,6-8,10,12,15-17,32H2,(H,33,36)(H,34,37);2*1H/t25-;;/m0../s1
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n/an/a 6.30n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...

Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50523391
PNG
(CHEMBL4449083)
Show SMILES Cl.Cl.N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C30H36ClN5O.2ClH/c31-21-13-14-24-28(18-21)36-27-12-6-4-10-23(27)29(24)33-15-7-1-2-8-16-34-30(37)25(32)17-20-19-35-26-11-5-3-9-22(20)26;;/h3,5,9,11,13-14,18-19,25,35H,1-2,4,6-8,10,12,15-17,32H2,(H,33,36)(H,34,37);2*1H/t25-;;/m1../s1
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n/an/a 6.90n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...

Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM8987
PNG
(6-chloro-1,2,3,4-tetrahydroacridin-9-amine | 6-chl...)
Show SMILES Nc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C13H13ClN2/c14-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)13(10)15/h5-7H,1-4H2,(H2,15,16)
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n/an/a 7.20n/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE after 5 mins by Ellman method

J Med Chem 57: 8576-89 (2014)


Article DOI: 10.1021/jm5010804
BindingDB Entry DOI: 10.7270/Q25H7HVD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50523377
PNG
(CHEMBL4559593)
Show SMILES Cl.Cl.NC(Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C30H36ClN5O.2ClH/c31-21-13-14-24-28(18-21)36-27-12-6-4-10-23(27)29(24)33-15-7-1-2-8-16-34-30(37)25(32)17-20-19-35-26-11-5-3-9-22(20)26;;/h3,5,9,11,13-14,18-19,25,35H,1-2,4,6-8,10,12,15-17,32H2,(H,33,36)(H,34,37);2*1H
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n/an/a 7.40n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...

Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50523376
PNG
(CHEMBL4589980)
Show SMILES Clc1cccc2nc3CCCCc3c(NCCCCCCC(=O)NCCc3c[nH]c4ccccc34)c12
Show InChI InChI=1S/C30H35ClN4O/c31-24-12-9-15-27-29(24)30(23-11-5-7-14-26(23)35-27)33-18-8-2-1-3-16-28(36)32-19-17-21-20-34-25-13-6-4-10-22(21)25/h4,6,9-10,12-13,15,20,34H,1-3,5,7-8,11,14,16-19H2,(H,32,36)(H,33,35)
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n/an/a 7.80n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...

Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50028692
PNG
(CHEMBL3356952)
Show SMILES ClC1=C(NCCCNc2c3CCCCc3nc3cc(Cl)ccc23)C(=O)c2ccccc2C1=O |c:1|
Show InChI InChI=1S/C26H23Cl2N3O2/c27-15-10-11-19-21(14-15)31-20-9-4-3-8-18(20)23(19)29-12-5-13-30-24-22(28)25(32)16-6-1-2-7-17(16)26(24)33/h1-2,6-7,10-11,14,30H,3-5,8-9,12-13H2,(H,29,31)
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n/an/a 8.90n/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE after 5 mins by Ellman method

J Med Chem 57: 8576-89 (2014)


Article DOI: 10.1021/jm5010804
BindingDB Entry DOI: 10.7270/Q25H7HVD
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50523387
PNG
(CHEMBL4556281)
Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C30H36ClN5O.2ClH/c31-21-13-14-24-28(18-21)36-27-12-6-4-10-23(27)29(24)33-15-7-1-2-8-16-34-30(37)25(32)17-20-19-35-26-11-5-3-9-22(20)26;;/h3,5,9,11,13-14,18-19,25,35H,1-2,4,6-8,10,12,15-17,32H2,(H,33,36)(H,34,37);2*1H/t25-;;/m0../s1
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n/an/a 9.10n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...

Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50028686
PNG
(CHEMBL3356537)
Show SMILES Oc1cccc2C(=O)C(NCCCNc3c4CCCCc4nc4cc(Cl)ccc34)=CC(=O)c12 |c:31|
Show InChI InChI=1S/C26H24ClN3O3/c27-15-9-10-17-20(13-15)30-19-7-2-1-5-16(19)25(17)29-12-4-11-28-21-14-23(32)24-18(26(21)33)6-3-8-22(24)31/h3,6,8-10,13-14,28,31H,1-2,4-5,7,11-12H2,(H,29,30)
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n/an/a 9.20n/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE after 5 mins by Ellman method

J Med Chem 57: 8576-89 (2014)


Article DOI: 10.1021/jm5010804
BindingDB Entry DOI: 10.7270/Q25H7HVD
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50523377
PNG
(CHEMBL4559593)
Show SMILES Cl.Cl.NC(Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C30H36ClN5O.2ClH/c31-21-13-14-24-28(18-21)36-27-12-6-4-10-23(27)29(24)33-15-7-1-2-8-16-34-30(37)25(32)17-20-19-35-26-11-5-3-9-22(20)26;;/h3,5,9,11,13-14,18-19,25,35H,1-2,4,6-8,10,12,15-17,32H2,(H,33,36)(H,34,37);2*1H
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n/an/a 13n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...

Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50028679
PNG
(CHEMBL3356530)
Show SMILES O=C1C=C(NCCNc2c3CCCCc3nc3ccccc23)C(=O)c2ccccc12 |t:2|
Show InChI InChI=1S/C25H23N3O2/c29-23-15-22(25(30)17-8-2-1-7-16(17)23)26-13-14-27-24-18-9-3-5-11-20(18)28-21-12-6-4-10-19(21)24/h1-3,5,7-9,11,15,26H,4,6,10,12-14H2,(H,27,28)
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n/an/a 14n/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE after 5 mins by Ellman method

J Med Chem 57: 8576-89 (2014)


Article DOI: 10.1021/jm5010804
BindingDB Entry DOI: 10.7270/Q25H7HVD
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50028684
PNG
(CHEMBL3356535)
Show SMILES Oc1cccc2C(=O)C(NCCCNc3c4CCCCc4nc4ccccc34)=CC(=O)c12 |c:30|
Show InChI InChI=1S/C26H25N3O3/c30-22-12-5-9-18-24(22)23(31)15-21(26(18)32)27-13-6-14-28-25-16-7-1-3-10-19(16)29-20-11-4-2-8-17(20)25/h1,3,5,7,9-10,12,15,27,30H,2,4,6,8,11,13-14H2,(H,28,29)
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n/an/a 15n/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BChE after 5 mins by Ellman method

J Med Chem 57: 8576-89 (2014)


Article DOI: 10.1021/jm5010804
BindingDB Entry DOI: 10.7270/Q25H7HVD
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50028680
PNG
(CHEMBL3356531)
Show SMILES O=C1C=C(NCCCNc2c3CCCCc3nc3ccccc23)C(=O)c2ccccc12 |t:2|
Show InChI InChI=1S/C26H25N3O2/c30-24-16-23(26(31)18-9-2-1-8-17(18)24)27-14-7-15-28-25-19-10-3-5-12-21(19)29-22-13-6-4-11-20(22)25/h1-3,5,8-10,12,16,27H,4,6-7,11,13-15H2,(H,28,29)
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n/an/a 19n/an/an/an/an/an/a



Alma Mater Studiorum-University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BChE after 5 mins by Ellman method

J Med Chem 57: 8576-89 (2014)


Article DOI: 10.1021/jm5010804
BindingDB Entry DOI: 10.7270/Q25H7HVD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50523375
PNG
(CHEMBL4555818)
Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C31H38ClN5O.2ClH/c32-22-14-15-25-29(19-22)37-28-13-7-5-11-24(28)30(25)34-16-8-2-1-3-9-17-35-31(38)26(33)18-21-20-36-27-12-6-4-10-23(21)27;;/h4,6,10,12,14-15,19-20,26,36H,1-3,5,7-9,11,13,16-18,33H2,(H,34,37)(H,35,38);2*1H/t26-;;/m0../s1
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n/an/a 19n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...

Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM8987
PNG
(6-chloro-1,2,3,4-tetrahydroacridin-9-amine | 6-chl...)
Show SMILES Nc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C13H13ClN2/c14-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)13(10)15/h5-7H,1-4H2,(H2,15,16)
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n/an/a 20n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured ...

Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50523388
PNG
(CHEMBL4556575)
Show SMILES Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCNc1c2CCCCc2nc2ccccc12 |r|
Show InChI InChI=1S/C29H35N5O.2ClH/c30-24(18-20-19-33-25-13-5-2-10-21(20)25)29(35)32-17-9-1-8-16-31-28-22-11-3-6-14-26(22)34-27-15-7-4-12-23(27)28;;/h2-3,5-6,10-11,13-14,19,24,33H,1,4,7-9,12,15-18,30H2,(H,31,34)(H,32,35);2*1H/t24-;;/m0../s1
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n/an/a 23n/an/an/an/an/an/a



University of Hradec Kralove

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured...

Eur J Med Chem 168: 491-514 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.021
BindingDB Entry DOI: 10.7270/Q2RV0S3X
More data for this
Ligand-Target Pair
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