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Compile Data Set for Download or QSAR

Found 1482 hits with Last Name = 'bartolini' and Initial = 'm'   
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
Cholinesterases


(Homo sapiens (Human))
BDBM50271367
PNG
(CHEMBL489454 | N-Methyl-N-(1,2,3,4-tetrahydroacrid...)
Show SMILES CN(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H43N5/c1-39(24-12-22-36-34-27-15-4-8-19-31(27)38-32-20-9-5-16-28(32)34)23-11-10-21-35-33-25-13-2-6-17-29(25)37-30-18-7-3-14-26(30)33/h2,4,6,8,13,15,17,19H,3,5,7,9-12,14,16,18,20-24H2,1H3,(H,35,37)(H,36,38)
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0.0100n/an/an/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of human acetylcholine esterase


ACS Med Chem Lett 4: 1178-82 (2013)


Article DOI: 10.1021/ml4002908
BindingDB Entry DOI: 10.7270/Q2TQ6318
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50005193
PNG
(CHEMBL3099496)
Show SMILES [O-][N+](=O)c1cccc2c(NCCCCCCCCNc3c4CCCCc4nc4ccccc34)c3CCCCc3nc12
Show InChI InChI=1S/C34H41N5O2/c40-39(41)31-21-13-17-27-33(26-16-7-10-20-30(26)38-34(27)31)36-23-12-4-2-1-3-11-22-35-32-24-14-5-8-18-28(24)37-29-19-9-6-15-25(29)32/h5,8,13-14,17-18,21H,1-4,6-7,9-12,15-16,19-20,22-23H2,(H,35,37)(H,36,38)
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0.0600n/an/an/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of human butyrylcholine esterase


ACS Med Chem Lett 4: 1178-82 (2013)


Article DOI: 10.1021/ml4002908
BindingDB Entry DOI: 10.7270/Q2TQ6318
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50005192
PNG
(CHEMBL3099497)
Show SMILES Nc1cccc2c(NCCCCCCCCNc3c4CCCCc4nc4ccccc34)c3CCCCc3nc12
Show InChI InChI=1S/C34H43N5/c35-28-18-13-17-27-33(26-16-7-10-21-31(26)39-34(27)28)37-23-12-4-2-1-3-11-22-36-32-24-14-5-8-19-29(24)38-30-20-9-6-15-25(30)32/h5,8,13-14,17-19H,1-4,6-7,9-12,15-16,20-23,35H2,(H,36,38)(H,37,39)
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0.230n/an/an/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of human acetylcholine esterase


ACS Med Chem Lett 4: 1178-82 (2013)


Article DOI: 10.1021/ml4002908
BindingDB Entry DOI: 10.7270/Q2TQ6318
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50138279
PNG
(CHEMBL3752467)
Show SMILES C(CCCNCc1cc2ccccc2o1)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C29H35N3O/c1(2-10-18-30-21-23-20-22-12-4-9-17-28(22)33-23)3-11-19-31-29-24-13-5-7-15-26(24)32-27-16-8-6-14-25(27)29/h4-5,7,9,12-13,15,17,20,30H,1-3,6,8,10-11,14,16,18-19,21H2,(H,31,32)
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0.720n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of recombinant human AChE using acetylthiocholine iodide as substrate assessed as enzyme-inhibitor complex by Lineweaver-Burk d...


J Med Chem 59: 114-31 (2016)


BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50005193
PNG
(CHEMBL3099496)
Show SMILES [O-][N+](=O)c1cccc2c(NCCCCCCCCNc3c4CCCCc4nc4ccccc34)c3CCCCc3nc12
Show InChI InChI=1S/C34H41N5O2/c40-39(41)31-21-13-17-27-33(26-16-7-10-20-30(26)38-34(27)31)36-23-12-4-2-1-3-11-22-35-32-24-14-5-8-18-28(24)37-29-19-9-6-15-25(29)32/h5,8,13-14,17-18,21H,1-4,6-7,9-12,15-16,19-20,22-23H2,(H,35,37)(H,36,38)
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0.780n/an/an/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of human acetylcholine esterase


ACS Med Chem Lett 4: 1178-82 (2013)


Article DOI: 10.1021/ml4002908
BindingDB Entry DOI: 10.7270/Q2TQ6318
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50271367
PNG
(CHEMBL489454 | N-Methyl-N-(1,2,3,4-tetrahydroacrid...)
Show SMILES CN(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H43N5/c1-39(24-12-22-36-34-27-15-4-8-19-31(27)38-32-20-9-5-16-28(32)34)23-11-10-21-35-33-25-13-2-6-17-29(25)37-30-18-7-3-14-26(30)33/h2,4,6,8,13,15,17,19H,3,5,7,9-12,14,16,18,20-24H2,1H3,(H,35,37)(H,36,38)
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0.820n/an/an/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of human butyrylcholine esterase


ACS Med Chem Lett 4: 1178-82 (2013)


Article DOI: 10.1021/ml4002908
BindingDB Entry DOI: 10.7270/Q2TQ6318
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50138279
PNG
(CHEMBL3752467)
Show SMILES C(CCCNCc1cc2ccccc2o1)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C29H35N3O/c1(2-10-18-30-21-23-20-22-12-4-9-17-28(22)33-23)3-11-19-31-29-24-13-5-7-15-26(24)32-27-16-8-6-14-25(27)29/h4-5,7,9,12-13,15,17,20,30H,1-3,6,8,10-11,14,16,18-19,21H2,(H,31,32)
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1n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of recombinant human AChE using acetylthiocholine iodide as substrate assessed as enzyme-substrate-inhibitor complex by Linewea...


J Med Chem 59: 114-31 (2016)


BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50351015
PNG
(CHEMBL1819176)
Show SMILES Clc1ccc2c(NCCCCCCCNc3c4Cc5ccccc5-c4nc4ccccc34)c3CCCCc3nc2c1
Show InChI InChI=1S/C36H37ClN4/c37-25-18-19-29-33(23-25)40-31-16-8-6-14-27(31)34(29)38-20-10-2-1-3-11-21-39-35-28-15-7-9-17-32(28)41-36-26-13-5-4-12-24(26)22-30(35)36/h4-5,7,9,12-13,15,17-19,23H,1-3,6,8,10-11,14,16,20-22H2,(H,38,40)(H,39,41)
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1n/an/an/an/an/an/an/an/a



Institut f£r Molekulare Physiologie

Curated by ChEMBL


Assay Description
Mixed-type inhibition of human AChE assessed as hydrolysis of acetylthiocholine by Lineweaver-Burk plot analysis


Eur J Med Chem 46: 4336-43 (2011)


Article DOI: 10.1016/j.ejmech.2011.07.004
BindingDB Entry DOI: 10.7270/Q2NP24TK
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50158582
PNG
(3,8-Diamino-6-phenyl-5-(3-{3-[3-(1,2,3,4-tetrahydr...)
Show SMILES Nc1ccc2c(c1)c(-c1ccccc1)n(CCCNCCCNCCCNc1c3CCCCc3nc3ccccc13)c1cc(=[NH2+])ccc21
Show InChI InChI=1S/C41H47N7/c42-30-17-19-32-33-20-18-31(43)28-39(33)48(41(36(32)27-30)29-11-2-1-3-12-29)26-10-24-45-22-8-21-44-23-9-25-46-40-34-13-4-6-15-37(34)47-38-16-7-5-14-35(38)40/h1-4,6,11-13,15,17-20,27-28,43-45H,5,7-10,14,16,21-26,42H2,(H,46,47)/p+1
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1.49n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Competitive inhibition constant for Acetylcholinesterase


J Med Chem 48: 24-7 (2005)


Article DOI: 10.1021/jm049156q
BindingDB Entry DOI: 10.7270/Q2P84CPM
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50379268
PNG
(CHEMBL3216556)
Show SMILES Cl.Cl.Cl.Cl.[H][C@]12Cc3nc4cc(Cl)ccc4c(NCCCCCCCNc4c5CCCCc5nc5cc(Cl)ccc45)c3[C@]([H])(CC(C)=C1)C2 |r,c:47|
Show InChI InChI=1S/C37H42Cl2N4/c1-23-17-24-19-25(18-23)35-34(20-24)43-33-22-27(39)12-14-30(33)37(35)41-16-8-4-2-3-7-15-40-36-28-9-5-6-10-31(28)42-32-21-26(38)11-13-29(32)36/h11-14,17,21-22,24-25H,2-10,15-16,18-20H2,1H3,(H,40,42)(H,41,43)/t24-,25+/m1/s1
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1.5n/an/an/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant AChE by Lineweaver-Burk plot analysis


J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50005188
PNG
(CHEMBL3099500)
Show SMILES CN(CCCCNc1c2CCCCc2nc2c(NC(=O)CNC(=O)CC[C@H](NC(=O)CNC(=O)OCc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)OCc3ccccc3)cccc12)CCCNc1c2CCCCc2nc2ccccc12 |r|
Show InChI InChI=1S/C67H78N10O8/c1-77(40-20-38-69-62-49-27-11-14-31-53(49)72-54-32-15-12-28-50(54)62)39-18-17-37-68-63-51-29-13-16-33-55(51)75-64-52(63)30-19-34-56(64)73-60(79)42-70-59(78)36-35-57(74-61(80)43-71-67(83)85-45-48-25-9-4-10-26-48)65(81)76-58(41-46-21-5-2-6-22-46)66(82)84-44-47-23-7-3-8-24-47/h2-11,14,19,21-27,30-31,34,57-58H,12-13,15-18,20,28-29,32-33,35-45H2,1H3,(H,68,75)(H,69,72)(H,70,78)(H,71,83)(H,73,79)(H,74,80)(H,76,81)/t57-,58-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of human acetylcholine esterase


ACS Med Chem Lett 4: 1178-82 (2013)


Article DOI: 10.1021/ml4002908
BindingDB Entry DOI: 10.7270/Q2TQ6318
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM8971
PNG
(CHEMBL129108 | N-[8-(1,2,3,4-tetrahydroacridin-9-y...)
Show SMILES C(CCCCSc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H41N3S/c1(3-13-23-35-33-25-15-5-9-19-29(25)36-30-20-10-6-16-26(30)33)2-4-14-24-38-34-27-17-7-11-21-31(27)37-32-22-12-8-18-28(32)34/h5,7,9,11,15,17,19,21H,1-4,6,8,10,12-14,16,18,20,22-24H2,(H,35,36)
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1.70n/an/an/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of human butyrylcholine esterase


ACS Med Chem Lett 4: 1178-82 (2013)


Article DOI: 10.1021/ml4002908
BindingDB Entry DOI: 10.7270/Q2TQ6318
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50005191
PNG
(CHEMBL3099498)
Show SMILES O=C(CC[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)NCC(=O)Nc1cccc2c(NCCCCCCCCNc3c4CCCCc4nc4ccccc34)c3CCCCc3nc12 |r|
Show InChI InChI=1S/C67H77N9O8/c77-59(38-37-57(74-61(79)43-71-67(82)84-45-48-27-12-7-13-28-48)65(80)76-58(41-46-23-8-5-9-24-46)66(81)83-44-47-25-10-6-11-26-47)70-42-60(78)73-56-36-22-32-52-63(51-31-16-19-35-55(51)75-64(52)56)69-40-21-4-2-1-3-20-39-68-62-49-29-14-17-33-53(49)72-54-34-18-15-30-50(54)62/h5-14,17,22-29,32-33,36,57-58H,1-4,15-16,18-21,30-31,34-35,37-45H2,(H,68,72)(H,69,75)(H,70,77)(H,71,82)(H,73,78)(H,74,79)(H,76,80)/t57-,58-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of human acetylcholine esterase


ACS Med Chem Lett 4: 1178-82 (2013)


Article DOI: 10.1021/ml4002908
BindingDB Entry DOI: 10.7270/Q2TQ6318
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50138279
PNG
(CHEMBL3752467)
Show SMILES C(CCCNCc1cc2ccccc2o1)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C29H35N3O/c1(2-10-18-30-21-23-20-22-12-4-9-17-28(22)33-23)3-11-19-31-29-24-13-5-7-15-26(24)32-27-16-8-6-14-25(27)29/h4-5,7,9,12-13,15,17,20,30H,1-3,6,8,10-11,14,16,18-19,21H2,(H,31,32)
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2.10n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Torpedo californica AChE using ATCh as substrate preincubated for 90 mins followed by substrate addition by potentiometr...


J Med Chem 59: 114-31 (2016)


BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50138279
PNG
(CHEMBL3752467)
Show SMILES C(CCCNCc1cc2ccccc2o1)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C29H35N3O/c1(2-10-18-30-21-23-20-22-12-4-9-17-28(22)33-23)3-11-19-31-29-24-13-5-7-15-26(24)32-27-16-8-6-14-25(27)29/h4-5,7,9,12-13,15,17,20,30H,1-3,6,8,10-11,14,16,18-19,21H2,(H,31,32)
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2.20n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition of Torpedo californica AChE using ATCh as substrate preincubated for 90 mins followed by substrate addition by potentiometric ...


J Med Chem 59: 114-31 (2016)


BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(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
Cholinesterases


(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
Cholinesterases


(Homo sapiens (Human))
BDBM50005189
PNG
(CHEMBL3099499)
Show SMILES CN(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2c(NC(=O)CNC(=O)CC[C@H](NC(=O)CNC(=O)OCc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)OCc3ccccc3)cccc12 |r|
Show InChI InChI=1S/C67H78N10O8/c1-77(39-18-17-37-68-62-49-27-11-14-31-53(49)72-54-32-15-12-28-50(54)62)40-20-38-69-63-51-29-13-16-33-55(51)75-64-52(63)30-19-34-56(64)73-60(79)42-70-59(78)36-35-57(74-61(80)43-71-67(83)85-45-48-25-9-4-10-26-48)65(81)76-58(41-46-21-5-2-6-22-46)66(82)84-44-47-23-7-3-8-24-47/h2-11,14,19,21-27,30-31,34,57-58H,12-13,15-18,20,28-29,32-33,35-45H2,1H3,(H,68,72)(H,69,75)(H,70,78)(H,71,83)(H,73,79)(H,74,80)(H,76,81)/t57-,58-/m0/s1
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5n/an/an/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of human acetylcholine esterase


ACS Med Chem Lett 4: 1178-82 (2013)


Article DOI: 10.1021/ml4002908
BindingDB Entry DOI: 10.7270/Q2TQ6318
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50157597
PNG
(6-[ethyl-(2-methoxy-benzyl)-amino]-1-(1'-{6-[ethyl...)
Show SMILES CCN(CCCCCC(=O)N1CCC(CC1)C1CCN(CC1)C(=O)CCCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC
Show InChI InChI=1S/C42H66N4O4/c1-5-43(33-37-17-11-13-19-39(37)49-3)27-15-7-9-21-41(47)45-29-23-35(24-30-45)36-25-31-46(32-26-36)42(48)22-10-8-16-28-44(6-2)34-38-18-12-14-20-40(38)50-4/h11-14,17-20,35-36H,5-10,15-16,21-34H2,1-4H3
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5.67n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE


J Med Chem 47: 6490-8 (2004)


Article DOI: 10.1021/jm0494366
BindingDB Entry DOI: 10.7270/Q2JD4W91
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50005192
PNG
(CHEMBL3099497)
Show SMILES Nc1cccc2c(NCCCCCCCCNc3c4CCCCc4nc4ccccc34)c3CCCCc3nc12
Show InChI InChI=1S/C34H43N5/c35-28-18-13-17-27-33(26-16-7-10-21-31(26)39-34(27)28)37-23-12-4-2-1-3-11-22-36-32-24-14-5-8-19-29(24)38-30-20-9-6-15-25(30)32/h5,8,13-14,17-19H,1-4,6-7,9-12,15-16,20-23,35H2,(H,36,38)(H,37,39)
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8.30n/an/an/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of human butyrylcholine esterase


ACS Med Chem Lett 4: 1178-82 (2013)


Article DOI: 10.1021/ml4002908
BindingDB Entry DOI: 10.7270/Q2TQ6318
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50124570
PNG
(6-[Ethyl-(2-methoxy-benzyl)-amino]-hexanoic acid [...)
Show SMILES CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC
Show InChI InChI=1S/C42H70N4O4/c1-7-45(35-37-25-17-19-27-39(37)49-5)33-23-13-15-29-41(47)43(3)31-21-11-9-10-12-22-32-44(4)42(48)30-16-14-24-34-46(8-2)36-38-26-18-20-28-40(38)50-6/h17-20,25-28H,7-16,21-24,29-36H2,1-6H3
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12.2n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against acetylcholinesterase from human erythrocytes


J Med Chem 46: 954-66 (2003)


Article DOI: 10.1021/jm021055+
BindingDB Entry DOI: 10.7270/Q2RF5TD4
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50124570
PNG
(6-[Ethyl-(2-methoxy-benzyl)-amino]-hexanoic acid [...)
Show SMILES CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC
Show InChI InChI=1S/C42H70N4O4/c1-7-45(35-37-25-17-19-27-39(37)49-5)33-23-13-15-29-41(47)43(3)31-21-11-9-10-12-22-32-44(4)42(48)30-16-14-24-34-46(8-2)36-38-26-18-20-28-40(38)50-6/h17-20,25-28H,7-16,21-24,29-36H2,1-6H3
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12.2n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE


J Med Chem 47: 6490-8 (2004)


Article DOI: 10.1021/jm0494366
BindingDB Entry DOI: 10.7270/Q2JD4W91
More data for this
Ligand-Target Pair
Cholinesterases


(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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20.5 -45.6 23.1n/an/an/an/a8.037



University of Bologna



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Estimates of the competitive inhibition constants (Ki) were ob...


J Med Chem 46: 2279-82 (2003)


Article DOI: 10.1021/jm0340602
BindingDB Entry DOI: 10.7270/Q29Z9332
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(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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20.5n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE


J Med Chem 47: 6490-8 (2004)


Article DOI: 10.1021/jm0494366
BindingDB Entry DOI: 10.7270/Q2JD4W91
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM50005188
PNG
(CHEMBL3099500)
Show SMILES CN(CCCCNc1c2CCCCc2nc2c(NC(=O)CNC(=O)CC[C@H](NC(=O)CNC(=O)OCc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)OCc3ccccc3)cccc12)CCCNc1c2CCCCc2nc2ccccc12 |r|
Show InChI InChI=1S/C67H78N10O8/c1-77(40-20-38-69-62-49-27-11-14-31-53(49)72-54-32-15-12-28-50(54)62)39-18-17-37-68-63-51-29-13-16-33-55(51)75-64-52(63)30-19-34-56(64)73-60(79)42-70-59(78)36-35-57(74-61(80)43-71-67(83)85-45-48-25-9-4-10-26-48)65(81)76-58(41-46-21-5-2-6-22-46)66(82)84-44-47-23-7-3-8-24-47/h2-11,14,19,21-27,30-31,34,57-58H,12-13,15-18,20,28-29,32-33,35-45H2,1H3,(H,68,75)(H,69,72)(H,70,78)(H,71,83)(H,73,79)(H,74,80)(H,76,81)/t57-,58-/m0/s1
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21n/an/an/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of human butyrylcholine esterase


ACS Med Chem Lett 4: 1178-82 (2013)


Article DOI: 10.1021/ml4002908
BindingDB Entry DOI: 10.7270/Q2TQ6318
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10949
PNG
(3-(4-{[Benzyl(methyl)amino]methyl}-phenyl)-6,7-dim...)
Show SMILES COc1cc2cc(-c3ccc(CN(C)Cc4ccccc4)cc3)c(=O)oc2cc1OC
Show InChI InChI=1S/C26H25NO4/c1-27(16-18-7-5-4-6-8-18)17-19-9-11-20(12-10-19)22-13-21-14-24(29-2)25(30-3)15-23(21)31-26(22)28/h4-15H,16-17H2,1-3H3
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21.7 -45.5 44.5n/an/an/an/a8.037



University of Bologna



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Estimates of the competitive inhibition constants (Ki) were ob...


J Med Chem 46: 2279-82 (2003)


Article DOI: 10.1021/jm0340602
BindingDB Entry DOI: 10.7270/Q29Z9332
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM8971
PNG
(CHEMBL129108 | N-[8-(1,2,3,4-tetrahydroacridin-9-y...)
Show SMILES C(CCCCSc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H41N3S/c1(3-13-23-35-33-25-15-5-9-19-29(25)36-30-20-10-6-16-26(30)33)2-4-14-24-38-34-27-17-7-11-21-31(27)37-32-22-12-8-18-28(32)34/h5,7,9,11,15,17,19,21H,1-4,6,8,10,12-14,16,18,20,22-24H2,(H,35,36)
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28n/an/an/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of human acetylcholine esterase


ACS Med Chem Lett 4: 1178-82 (2013)


Article DOI: 10.1021/ml4002908
BindingDB Entry DOI: 10.7270/Q2TQ6318
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50005191
PNG
(CHEMBL3099498)
Show SMILES O=C(CC[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)NCC(=O)Nc1cccc2c(NCCCCCCCCNc3c4CCCCc4nc4ccccc34)c3CCCCc3nc12 |r|
Show InChI InChI=1S/C67H77N9O8/c77-59(38-37-57(74-61(79)43-71-67(82)84-45-48-27-12-7-13-28-48)65(80)76-58(41-46-23-8-5-9-24-46)66(81)83-44-47-25-10-6-11-26-47)70-42-60(78)73-56-36-22-32-52-63(51-31-16-19-35-55(51)75-64(52)56)69-40-21-4-2-1-3-20-39-68-62-49-29-14-17-33-53(49)72-54-34-18-15-30-50(54)62/h5-14,17,22-29,32-33,36,57-58H,1-4,15-16,18-21,30-31,34-35,37-45H2,(H,68,72)(H,69,75)(H,70,77)(H,71,82)(H,73,78)(H,74,79)(H,76,80)/t57-,58-/m0/s1
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41n/an/an/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of human butyrylcholine esterase


ACS Med Chem Lett 4: 1178-82 (2013)


Article DOI: 10.1021/ml4002908
BindingDB Entry DOI: 10.7270/Q2TQ6318
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50308280
PNG
(2-{4-[(Benzylmethylamino)methyl]benzylidene}-6-(5-...)
Show SMILES CN(Cc1ccccc1)Cc1ccc(\C=C2/CCc3cc(OCCCCCN4CCCCC4)ccc3C2=O)cc1
Show InChI InChI=1S/C36H44N2O2/c1-37(27-30-11-5-2-6-12-30)28-31-15-13-29(14-16-31)25-33-18-17-32-26-34(19-20-35(32)36(33)39)40-24-10-4-9-23-38-21-7-3-8-22-38/h2,5-6,11-16,19-20,25-26H,3-4,7-10,17-18,21-24,27-28H2,1H3/b33-25+
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61.1n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE-mediated hydrolysis of acetylcholine by Lineweaver-Burk plot analysis


Bioorg Med Chem 18: 1749-60 (2010)


Article DOI: 10.1016/j.bmc.2010.01.071
BindingDB Entry DOI: 10.7270/Q2P26Z7H
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50005189
PNG
(CHEMBL3099499)
Show SMILES CN(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2c(NC(=O)CNC(=O)CC[C@H](NC(=O)CNC(=O)OCc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)OCc3ccccc3)cccc12 |r|
Show InChI InChI=1S/C67H78N10O8/c1-77(39-18-17-37-68-62-49-27-11-14-31-53(49)72-54-32-15-12-28-50(54)62)40-20-38-69-63-51-29-13-16-33-55(51)75-64-52(63)30-19-34-56(64)73-60(79)42-70-59(78)36-35-57(74-61(80)43-71-67(83)85-45-48-25-9-4-10-26-48)65(81)76-58(41-46-21-5-2-6-22-46)66(82)84-44-47-23-7-3-8-24-47/h2-11,14,19,21-27,30-31,34,57-58H,12-13,15-18,20,28-29,32-33,35-45H2,1H3,(H,68,72)(H,69,75)(H,70,78)(H,71,83)(H,73,79)(H,74,80)(H,76,81)/t57-,58-/m0/s1
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62n/an/an/an/an/an/an/an/a



University of Siena

Curated by ChEMBL


Assay Description
Inhibition of human butyrylcholine esterase


ACS Med Chem Lett 4: 1178-82 (2013)


Article DOI: 10.1021/ml4002908
BindingDB Entry DOI: 10.7270/Q2TQ6318
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50381952
PNG
(CHEMBL2022933)
Show SMILES Nc1c2CN(CC#C)CCc2nc2nc(N3CCCC3)c(cc12)C#N
Show InChI InChI=1S/C19H20N6/c1-2-6-24-9-5-16-15(12-24)17(21)14-10-13(11-20)19(23-18(14)22-16)25-7-3-4-8-25/h1,10H,3-9,12H2,(H2,21,22,23)
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65n/an/an/an/an/an/an/an/a



Laboratorio de Radicales Libres y Qu�mica Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Non-competitive inhibition of electric eel AChE using acetylthiocholine as substrate by Lineweaver-Burk plot analysis


Eur J Med Chem 52: 251-62 (2012)


Article DOI: 10.1016/j.ejmech.2012.03.022
BindingDB Entry DOI: 10.7270/Q25H7H97
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50067482
PNG
(6-[(2-Methoxy-benzyl)-methyl-amino]-hexanoic acid ...)
Show SMILES COc1ccccc1CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc1ccccc1OC
Show InChI InChI=1S/C40H66N4O4/c1-41(33-35-23-15-17-25-37(35)47-5)29-19-11-13-27-39(45)43(3)31-21-9-7-8-10-22-32-44(4)40(46)28-14-12-20-30-42(2)34-36-24-16-18-26-38(36)48-6/h15-18,23-26H,7-14,19-22,27-34H2,1-6H3
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104n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against acetylcholinesterase from human erythrocytes


J Med Chem 46: 954-66 (2003)


Article DOI: 10.1021/jm021055+
BindingDB Entry DOI: 10.7270/Q2RF5TD4
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50067482
PNG
(6-[(2-Methoxy-benzyl)-methyl-amino]-hexanoic acid ...)
Show SMILES COc1ccccc1CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc1ccccc1OC
Show InChI InChI=1S/C40H66N4O4/c1-41(33-35-23-15-17-25-37(35)47-5)29-19-11-13-27-39(45)43(3)31-21-9-7-8-10-22-32-44(4)40(46)28-14-12-20-30-42(2)34-36-24-16-18-26-38(36)48-6/h15-18,23-26H,7-14,19-22,27-34H2,1-6H3
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104n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE


J Med Chem 47: 6490-8 (2004)


Article DOI: 10.1021/jm0494366
BindingDB Entry DOI: 10.7270/Q2JD4W91
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50067482
PNG
(6-[(2-Methoxy-benzyl)-methyl-amino]-hexanoic acid ...)
Show SMILES COc1ccccc1CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc1ccccc1OC
Show InChI InChI=1S/C40H66N4O4/c1-41(33-35-23-15-17-25-37(35)47-5)29-19-11-13-27-39(45)43(3)31-21-9-7-8-10-22-32-44(4)40(46)28-14-12-20-30-42(2)34-36-24-16-18-26-38(36)48-6/h15-18,23-26H,7-14,19-22,27-34H2,1-6H3
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104n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Competitive inhibition constant for Acetylcholinesterase


J Med Chem 48: 24-7 (2005)


Article DOI: 10.1021/jm049156q
BindingDB Entry DOI: 10.7270/Q2P84CPM
More data for this
Ligand-Target Pair
Cholinesterases


(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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151n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Competitive inhibition constant for Acetylcholinesterase


J Med Chem 48: 24-7 (2005)


Article DOI: 10.1021/jm049156q
BindingDB Entry DOI: 10.7270/Q2P84CPM
More data for this
Ligand-Target Pair
Cholinesterases


(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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151n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against acetylcholinesterase from human erythrocytes


J Med Chem 46: 954-66 (2003)


Article DOI: 10.1021/jm021055+
BindingDB Entry DOI: 10.7270/Q2RF5TD4
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10512
PNG
(CHEMBL194823 | N-{3-[(6-chloro-1,2,3,4-tetrahydroa...)
Show SMILES Clc1ccc2c(NCCCNC(=O)CCCCC3CCSS3)c3CCCCc3nc2c1
Show InChI InChI=1S/C24H32ClN3OS2/c25-17-10-11-20-22(16-17)28-21-8-3-2-7-19(21)24(20)27-14-5-13-26-23(29)9-4-1-6-18-12-15-30-31-18/h10-11,16,18H,1-9,12-15H2,(H,26,29)(H,27,28)
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155 -40.4 0.253n/an/an/an/a8.037



University of Bologna



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at...


J Med Chem 48: 360-3 (2005)


Article DOI: 10.1021/jm049112h
BindingDB Entry DOI: 10.7270/Q2JQ0Z7J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50261233
PNG
((2-{4-[7-(benzylmethylamino)heptyloxy]phenyl}benzo...)
Show SMILES CN(CCCCCCCOc1ccc(cc1)-c1oc2ccccc2c1C(=O)c1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C36H37NO3/c1-37(27-28-15-7-5-8-16-28)25-13-3-2-4-14-26-39-31-23-21-30(22-24-31)36-34(32-19-11-12-20-33(32)40-36)35(38)29-17-9-6-10-18-29/h5-12,15-24H,2-4,13-14,25-27H2,1H3
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320n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins


Eur J Med Chem 58: 519-32 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.045
BindingDB Entry DOI: 10.7270/Q2XW4KW5
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50394567
PNG
(CHEMBL2160225)
Show SMILES CN(CCCCCCCOc1ccc(cc1)-c1oc2ccccc2c1C(=O)c1ccc(OCCN2CCOCC2)cc1)Cc1ccccc1
Show InChI InChI=1S/C42H48N2O5/c1-43(32-33-12-6-5-7-13-33)24-10-3-2-4-11-28-47-36-22-18-35(19-23-36)42-40(38-14-8-9-15-39(38)49-42)41(45)34-16-20-37(21-17-34)48-31-27-44-25-29-46-30-26-44/h5-9,12-23H,2-4,10-11,24-32H2,1H3
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550n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins


Eur J Med Chem 58: 519-32 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.045
BindingDB Entry DOI: 10.7270/Q2XW4KW5
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50394567
PNG
(CHEMBL2160225)
Show SMILES CN(CCCCCCCOc1ccc(cc1)-c1oc2ccccc2c1C(=O)c1ccc(OCCN2CCOCC2)cc1)Cc1ccccc1
Show InChI InChI=1S/C42H48N2O5/c1-43(32-33-12-6-5-7-13-33)24-10-3-2-4-11-28-47-36-22-18-35(19-23-36)42-40(38-14-8-9-15-39(38)49-42)41(45)34-16-20-37(21-17-34)48-31-27-44-25-29-46-30-26-44/h5-9,12-23H,2-4,10-11,24-32H2,1H3
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580n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins


Eur J Med Chem 58: 519-32 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.045
BindingDB Entry DOI: 10.7270/Q2XW4KW5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50357943
PNG
(CHEMBL1916768)
Show SMILES Nc1c2CCCCc2nc2n(c(cc12)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C23H21N3/c24-22-18-13-7-8-14-20(18)25-23-19(22)15-21(16-9-3-1-4-10-16)26(23)17-11-5-2-6-12-17/h1-6,9-12,15H,7-8,13-14H2,(H2,24,25)
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621n/an/an/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Mixed-type inhibition of Electrophorus electricus AChE assessed as hydrolysis of acetylthiocholine by Lineweaver-Burk plot analysis


Eur J Med Chem 46: 6119-30 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.038
BindingDB Entry DOI: 10.7270/Q27M08BS
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50394568
PNG
(CHEMBL2160223)
Show SMILES CCN(CC)CCOc1cccc(c1)C(=O)c1c(oc2ccccc12)-c1ccc(OCCCCCCCN(C)Cc2ccccc2)cc1
Show InChI InChI=1S/C42H50N2O4/c1-4-44(5-2)28-30-47-37-20-16-19-35(31-37)41(45)40-38-21-12-13-22-39(38)48-42(40)34-23-25-36(26-24-34)46-29-15-8-6-7-14-27-43(3)32-33-17-10-9-11-18-33/h9-13,16-26,31H,4-8,14-15,27-30,32H2,1-3H3
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690n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins


Eur J Med Chem 58: 519-32 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.045
BindingDB Entry DOI: 10.7270/Q2XW4KW5
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50158583
PNG
(3,8-Diamino-5-{3-[3-({3-[(2-methoxy-benzyl)-methyl...)
Show SMILES COc1ccccc1CN(C)CCCN(C)CCCNCCCn1c(-c2ccccc2)c2cc(N)ccc2c2ccc(=[NH2+])cc12
Show InChI InChI=1S/C38H48N6O/c1-42(23-11-24-43(2)28-30-14-7-8-15-37(30)45-3)22-9-20-41-21-10-25-44-36-27-32(40)17-19-34(36)33-18-16-31(39)26-35(33)38(44)29-12-5-4-6-13-29/h4-8,12-19,26-27,40-41H,9-11,20-25,28,39H2,1-3H3/p+1
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894n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Competitive inhibition constant for Acetylcholinesterase


J Med Chem 48: 24-7 (2005)


Article DOI: 10.1021/jm049156q
BindingDB Entry DOI: 10.7270/Q2P84CPM
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50394569
PNG
(CHEMBL2160222)
Show SMILES CCN(CC)Cc1ccc(cc1)C(=O)c1c(oc2ccccc12)-c1ccc(OCCCCCCCN(C)Cc2ccccc2)cc1
Show InChI InChI=1S/C41H48N2O3/c1-4-43(5-2)31-33-20-22-34(23-21-33)40(44)39-37-18-12-13-19-38(37)46-41(39)35-24-26-36(27-25-35)45-29-15-8-6-7-14-28-42(3)30-32-16-10-9-11-17-32/h9-13,16-27H,4-8,14-15,28-31H2,1-3H3
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1.12E+3n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins


Eur J Med Chem 58: 519-32 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.045
BindingDB Entry DOI: 10.7270/Q2XW4KW5
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50394570
PNG
(CHEMBL2160224)
Show SMILES CCN(CC)CCOc1ccc(cc1)C(=O)c1c(oc2ccccc12)-c1ccc(OCCCCCCCN(C)Cc2ccccc2)cc1
Show InChI InChI=1S/C42H50N2O4/c1-4-44(5-2)29-31-47-37-24-20-34(21-25-37)41(45)40-38-18-12-13-19-39(38)48-42(40)35-22-26-36(27-23-35)46-30-15-8-6-7-14-28-43(3)32-33-16-10-9-11-17-33/h9-13,16-27H,4-8,14-15,28-32H2,1-3H3
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1.18E+3n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins


Eur J Med Chem 58: 519-32 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.045
BindingDB Entry DOI: 10.7270/Q2XW4KW5
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50394572
PNG
(CHEMBL2160219)
Show SMILES CN(CCCCCCCOc1ccc(cc1)-c1oc2ccccc2c1C(=O)c1ccc(cc1)-c1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C42H41NO3/c1-43(31-32-15-7-5-8-16-32)29-13-3-2-4-14-30-45-37-27-25-36(26-28-37)42-40(38-19-11-12-20-39(38)46-42)41(44)35-23-21-34(22-24-35)33-17-9-6-10-18-33/h5-12,15-28H,2-4,13-14,29-31H2,1H3
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1.79E+3n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins


Eur J Med Chem 58: 519-32 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.045
BindingDB Entry DOI: 10.7270/Q2XW4KW5
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50394568
PNG
(CHEMBL2160223)
Show SMILES CCN(CC)CCOc1cccc(c1)C(=O)c1c(oc2ccccc12)-c1ccc(OCCCCCCCN(C)Cc2ccccc2)cc1
Show InChI InChI=1S/C42H50N2O4/c1-4-44(5-2)28-30-47-37-20-16-19-35(31-37)41(45)40-38-21-12-13-22-39(38)48-42(40)34-23-25-36(26-24-34)46-29-15-8-6-7-14-27-43(3)32-33-17-10-9-11-18-33/h9-13,16-26,31H,4-8,14-15,27-30,32H2,1-3H3
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2.57E+3n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins


Eur J Med Chem 58: 519-32 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.045
BindingDB Entry DOI: 10.7270/Q2XW4KW5
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50261202
PNG
(CHEMBL497755 | [7-(4-Benzofuran-2-yl-phenoxy)hepht...)
Show SMILES CN(CCCCCCCOc1ccc(cc1)-c1cc2ccccc2o1)Cc1ccccc1
Show InChI InChI=1S/C29H33NO2/c1-30(23-24-12-6-5-7-13-24)20-10-3-2-4-11-21-31-27-18-16-25(17-19-27)29-22-26-14-8-9-15-28(26)32-29/h5-9,12-19,22H,2-4,10-11,20-21,23H2,1H3
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2.80E+3n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins


Eur J Med Chem 58: 519-32 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.045
BindingDB Entry DOI: 10.7270/Q2XW4KW5
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50394572
PNG
(CHEMBL2160219)
Show SMILES CN(CCCCCCCOc1ccc(cc1)-c1oc2ccccc2c1C(=O)c1ccc(cc1)-c1ccccc1)Cc1ccccc1
Show InChI InChI=1S/C42H41NO3/c1-43(31-32-15-7-5-8-16-32)29-13-3-2-4-14-30-45-37-27-25-36(26-28-37)42-40(38-19-11-12-20-39(38)46-42)41(44)35-23-21-34(22-24-35)33-17-9-6-10-18-33/h5-12,15-28H,2-4,13-14,29-31H2,1H3
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3.12E+3n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins


Eur J Med Chem 58: 519-32 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.045
BindingDB Entry DOI: 10.7270/Q2XW4KW5
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50381961
PNG
(CHEMBL2022928)
Show SMILES CC#CCN(C)Cc1cc2cc(OCc3ccccc3)ccc2[nH]1
Show InChI InChI=1S/C21H22N2O/c1-3-4-12-23(2)15-19-13-18-14-20(10-11-21(18)22-19)24-16-17-8-6-5-7-9-17/h5-11,13-14,22H,12,15-16H2,1-2H3
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7.10E+3n/an/an/an/an/an/an/an/a



Laboratorio de Radicales Libres y Qu�mica Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Competitive inhibition of equine serum BChE using acetylthiocholine as substrate by Lineweaver-Burk plot analysis


Eur J Med Chem 52: 251-62 (2012)


Article DOI: 10.1016/j.ejmech.2012.03.022
BindingDB Entry DOI: 10.7270/Q25H7H97
More data for this
Ligand-Target Pair
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