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Compile Data Set for Download or QSAR

Found 41 hits with Last Name = 'doctor' and Initial = 'bp'   
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
Muscarinic acetylcholine receptor M2


(RAT)
BDBM50403547
PNG
(ATROPEN | ATROPINE)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 |r,THB:9:7:1:3.4|
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
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1.60n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Inhibition of carbachol-induced release of alpha-amylase from pancreatic acinar cells from that of rat ileum contained the M2 receptor subtypes


J Med Chem 32: 1522-8 (1989)


BindingDB Entry DOI: 10.7270/Q2VQ3374
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(RAT)
BDBM50005685
PNG
(2,2-Diphenyl-propionic acid 2-diethylamino-ethyl e...)
Show SMILES CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H27NO2/c1-4-22(5-2)16-17-24-20(23)21(3,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15H,4-5,16-17H2,1-3H3
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1.70n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Inhibition of carbachol-induced release of alpha-amylase from pancreatic acinar cells from that of rat ileum contained the M2 receptor subtypes


J Med Chem 32: 1522-8 (1989)


BindingDB Entry DOI: 10.7270/Q2VQ3374
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(RAT)
BDBM50018230
PNG
(2-(4-Methylcarbamoyloxy-phenyl)-2-phenyl-propionic...)
Show SMILES CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccc(OC(=O)NC)cc1
Show InChI InChI=1S/C23H30N2O4/c1-5-25(6-2)16-17-28-21(26)23(3,18-10-8-7-9-11-18)19-12-14-20(15-13-19)29-22(27)24-4/h7-15H,5-6,16-17H2,1-4H3,(H,24,27)
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2n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Binding affinity was determined from the inhibition of contraction of guinea pig ileum which has Muscarinic acetylcholine receptor M2 subtype.


J Med Chem 32: 1522-8 (1989)


BindingDB Entry DOI: 10.7270/Q2VQ3374
More data for this
Ligand-Target Pair
Muscarinic receptor M1


(Bos taurus)
BDBM50403547
PNG
(ATROPEN | ATROPINE)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 |r,THB:9:7:1:3.4|
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
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2.40n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]NMS binding to cerebral cortex membranes which contain predominantly the Muscarinic acetylcholine receptor M1 subtypes


J Med Chem 32: 1522-8 (1989)


BindingDB Entry DOI: 10.7270/Q2VQ3374
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(RAT)
BDBM50018229
PNG
(2-(4-Hydroxy-phenyl)-2-phenyl-propionic acid 2-die...)
Show SMILES CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccc(O)cc1
Show InChI InChI=1S/C21H27NO3/c1-4-22(5-2)15-16-25-20(24)21(3,17-9-7-6-8-10-17)18-11-13-19(23)14-12-18/h6-14,23H,4-5,15-16H2,1-3H3
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5.60n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Inhibition of carbachol-induced release of alpha-amylase from pancreatic acinar cells from that of rat ileum contained the M2 receptor subtypes


J Med Chem 32: 1522-8 (1989)


BindingDB Entry DOI: 10.7270/Q2VQ3374
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50342601
PNG
(CHEMBL1255901 | Huperzine A)
Show SMILES C\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@]1(N)CC(C)=C2 |r,c:18,TLB:1:2:11.5.4:17.14.15|
Show InChI InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15-/m0/s1
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5.90n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Binding affinity towards Acetylcholinesterase from fetal bovine serum


Bioorg Med Chem Lett 10: 2467-9 (2001)


BindingDB Entry DOI: 10.7270/Q2R211X1
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50342601
PNG
(CHEMBL1255901 | Huperzine A)
Show SMILES C\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@]1(N)CC(C)=C2 |r,c:18,TLB:1:2:11.5.4:17.14.15|
Show InChI InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15-/m0/s1
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5.90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Dissociation constant for the inhibition of fetal bovine serum acetylcholinesterase was determined..


Bioorg Med Chem Lett 6: 259-262 (1996)


Article DOI: 10.1016/0960-894X(96)00012-1
BindingDB Entry DOI: 10.7270/Q2R49R8X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50342601
PNG
(CHEMBL1255901 | Huperzine A)
Show SMILES C\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@]1(N)CC(C)=C2 |r,c:18,TLB:1:2:11.5.4:17.14.15|
Show InChI InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15-/m0/s1
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5.90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Dissociation constant for the inhibition of fetal bovine serum acetylcholinesterase was determined..


Bioorg Med Chem Lett 6: 259-262 (1996)


Article DOI: 10.1016/0960-894X(96)00012-1
BindingDB Entry DOI: 10.7270/Q2R49R8X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50093799
PNG
((R)-1-Amino-13-eth-(E)-ylidene-8,8,11-trimethyl-6-...)
Show SMILES C\C=C1/C2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2(C)C |t:4,TLB:11:10:2:4.7.5,THB:15:16:2:4.7.5|
Show InChI InChI=1S/C17H22N2O/c1-5-11-13-8-10(2)9-17(11,18)12-6-7-14(20)19-15(12)16(13,3)4/h5-8,13H,9,18H2,1-4H3,(H,19,20)/b11-5+/t13?,17-/m1/s1
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16.7n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Binding affinity towards Acetylcholinesterase from fetal bovine serum


Bioorg Med Chem Lett 10: 2467-9 (2001)


BindingDB Entry DOI: 10.7270/Q2R211X1
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50093799
PNG
((R)-1-Amino-13-eth-(E)-ylidene-8,8,11-trimethyl-6-...)
Show SMILES C\C=C1/C2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2(C)C |t:4,TLB:11:10:2:4.7.5,THB:15:16:2:4.7.5|
Show InChI InChI=1S/C17H22N2O/c1-5-11-13-8-10(2)9-17(11,18)12-6-7-14(20)19-15(12)16(13,3)4/h5-8,13H,9,18H2,1-4H3,(H,19,20)/b11-5+/t13?,17-/m1/s1
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17n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Dissociation constant for the inhibition of fetal bovine serum acetylcholinesterase was determined..


Bioorg Med Chem Lett 6: 259-262 (1996)


Article DOI: 10.1016/0960-894X(96)00012-1
BindingDB Entry DOI: 10.7270/Q2R49R8X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50342601
PNG
(CHEMBL1255901 | Huperzine A)
Show SMILES C\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@]1(N)CC(C)=C2 |r,c:18,TLB:1:2:11.5.4:17.14.15|
Show InChI InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15-/m0/s1
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24n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Inhibitory constant against fetal bovine serum (FBS) acetylcholinesterase


Bioorg Med Chem Lett 12: 1521-3 (2002)


BindingDB Entry DOI: 10.7270/Q2FX79ZW
More data for this
Ligand-Target Pair
Muscarinic receptor M1


(Bos taurus)
BDBM50018230
PNG
(2-(4-Methylcarbamoyloxy-phenyl)-2-phenyl-propionic...)
Show SMILES CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccc(OC(=O)NC)cc1
Show InChI InChI=1S/C23H30N2O4/c1-5-25(6-2)16-17-28-21(26)23(3,18-10-8-7-9-11-18)19-12-14-20(15-13-19)29-22(27)24-4/h7-15H,5-6,16-17H2,1-4H3,(H,24,27)
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26n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]NMS binding to cerebral cortex membranes which contain predominantly the Muscarinic acetylcholine receptor M1 subtypes


J Med Chem 32: 1522-8 (1989)


BindingDB Entry DOI: 10.7270/Q2VQ3374
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50093799
PNG
((R)-1-Amino-13-eth-(E)-ylidene-8,8,11-trimethyl-6-...)
Show SMILES C\C=C1/C2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2(C)C |t:4,TLB:11:10:2:4.7.5,THB:15:16:2:4.7.5|
Show InChI InChI=1S/C17H22N2O/c1-5-11-13-8-10(2)9-17(11,18)12-6-7-14(20)19-15(12)16(13,3)4/h5-8,13H,9,18H2,1-4H3,(H,19,20)/b11-5+/t13?,17-/m1/s1
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30.9n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Binding affinity towards Acetylcholinesterase from fetal bovine serum


Bioorg Med Chem Lett 10: 2467-9 (2001)


BindingDB Entry DOI: 10.7270/Q2R211X1
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50093799
PNG
((R)-1-Amino-13-eth-(E)-ylidene-8,8,11-trimethyl-6-...)
Show SMILES C\C=C1/C2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2(C)C |t:4,TLB:11:10:2:4.7.5,THB:15:16:2:4.7.5|
Show InChI InChI=1S/C17H22N2O/c1-5-11-13-8-10(2)9-17(11,18)12-6-7-14(20)19-15(12)16(13,3)4/h5-8,13H,9,18H2,1-4H3,(H,19,20)/b11-5+/t13?,17-/m1/s1
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31n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Binding affinity towards Acetylcholinesterase from fetal bovine serum


Bioorg Med Chem Lett 10: 2467-9 (2001)


BindingDB Entry DOI: 10.7270/Q2R211X1
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(RAT)
BDBM50018225
PNG
(2-(4-Dimethylcarbamoyloxy-phenyl)-2-phenyl-propion...)
Show SMILES CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccc(OC(=O)N(C)C)cc1
Show InChI InChI=1S/C24H32N2O4/c1-6-26(7-2)17-18-29-22(27)24(3,19-11-9-8-10-12-19)20-13-15-21(16-14-20)30-23(28)25(4)5/h8-16H,6-7,17-18H2,1-5H3
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42n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Binding affinity was determined from the inhibition of contraction of guinea pig ileum which has Muscarinic acetylcholine receptor M2 subtype.


J Med Chem 32: 1522-8 (1989)


BindingDB Entry DOI: 10.7270/Q2VQ3374
More data for this
Ligand-Target Pair
Muscarinic receptor M1


(Bos taurus)
BDBM50005685
PNG
(2,2-Diphenyl-propionic acid 2-diethylamino-ethyl e...)
Show SMILES CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H27NO2/c1-4-22(5-2)16-17-24-20(23)21(3,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15H,4-5,16-17H2,1-3H3
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51n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]NMS binding to cerebral cortex membranes which contain predominantly the Muscarinic acetylcholine receptor M1 subtypes


J Med Chem 32: 1522-8 (1989)


BindingDB Entry DOI: 10.7270/Q2VQ3374
More data for this
Ligand-Target Pair
Muscarinic receptor M1


(Bos taurus)
BDBM50018229
PNG
(2-(4-Hydroxy-phenyl)-2-phenyl-propionic acid 2-die...)
Show SMILES CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccc(O)cc1
Show InChI InChI=1S/C21H27NO3/c1-4-22(5-2)15-16-25-20(24)21(3,17-9-7-6-8-10-17)18-11-13-19(23)14-12-18/h6-14,23H,4-5,15-16H2,1-3H3
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100n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]NMS binding to cerebral cortex membranes which contain predominantly the Muscarinic acetylcholine receptor M1 subtypes


J Med Chem 32: 1522-8 (1989)


BindingDB Entry DOI: 10.7270/Q2VQ3374
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(RAT)
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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120n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Inhibition of carbachol-induced release of alpha-amylase from pancreatic acinar cells from that of rat ileum contained the muscarinic acetylcholine r...


J Med Chem 32: 1522-8 (1989)


BindingDB Entry DOI: 10.7270/Q2VQ3374
More data for this
Ligand-Target Pair
Muscarinic receptor M1


(Bos taurus)
BDBM50018225
PNG
(2-(4-Dimethylcarbamoyloxy-phenyl)-2-phenyl-propion...)
Show SMILES CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccc(OC(=O)N(C)C)cc1
Show InChI InChI=1S/C24H32N2O4/c1-6-26(7-2)17-18-29-22(27)24(3,19-11-9-8-10-12-19)20-13-15-21(16-14-20)30-23(28)25(4)5/h8-16H,6-7,17-18H2,1-5H3
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150n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]NMS binding to cerebral cortex membranes which contain predominantly the Muscarinic acetylcholine receptor M1 subtypes


J Med Chem 32: 1522-8 (1989)


BindingDB Entry DOI: 10.7270/Q2VQ3374
More data for this
Ligand-Target Pair
Muscarinic receptor M1


(Bos taurus)
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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170n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]NMS binding to cerebral cortex membranes which contain predominantly the muscarinic acetylcholine receptor M1


J Med Chem 32: 1522-8 (1989)


BindingDB Entry DOI: 10.7270/Q2VQ3374
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50113645
PNG
(CHEMBL39918 | Huperzine Analogue)
Show SMILES CC1=C2C3Cc4[nH]c(=O)ccc4C2(CC(C)=C3)NC1 |c:1,17,TLB:10:11:2:16.14.13,THB:6:5:2:16.14.13|
Show InChI InChI=1S/C16H18N2O/c1-9-5-11-6-13-12(3-4-14(19)18-13)16(7-9)15(11)10(2)8-17-16/h3-5,11,17H,6-8H2,1-2H3,(H,18,19)
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220n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Inhibitory constant against fetal bovine serum (FBS) acetylcholinesterase


Bioorg Med Chem Lett 12: 1521-3 (2002)


BindingDB Entry DOI: 10.7270/Q2FX79ZW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50113646
PNG
(CHEMBL37105 | Huperzine Analogue)
Show SMILES CCC1=C2C3Cc4[nH]c(=O)ccc4C2(CC(C)=C3)NC1 |c:2,18,TLB:11:12:3:17.15.14,THB:7:6:3:17.15.14|
Show InChI InChI=1S/C17H20N2O/c1-3-11-9-18-17-8-10(2)6-12(16(11)17)7-14-13(17)4-5-15(20)19-14/h4-6,12,18H,3,7-9H2,1-2H3,(H,19,20)
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400n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Inhibitory constant against fetal bovine serum (FBS) acetylcholinesterase


Bioorg Med Chem Lett 12: 1521-3 (2002)


BindingDB Entry DOI: 10.7270/Q2FX79ZW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50199518
PNG
((-)-huperzine B | CHEMBL245079 | huperzine B)
Show SMILES CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@]3(C1)NCCC[C@H]23 |r,t:1,THB:0:1:4.5.11:18|
Show InChI InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-,12+,16+/m0/s1
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794n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Inhibitory constant against fetal bovine serum (FBS) acetylcholinesterase


Bioorg Med Chem Lett 12: 1521-3 (2002)


BindingDB Entry DOI: 10.7270/Q2FX79ZW
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50018226
PNG
(2-(4-Dimethylcarbamoyloxy-phenyl)-2-(4-hydroxy-phe...)
Show SMILES CCN(CC)CCOC(=O)C(C)(c1ccc(O)cc1)c1ccc(OC(=O)N(C)C)cc1
Show InChI InChI=1S/C24H32N2O5/c1-6-26(7-2)16-17-30-22(28)24(3,18-8-12-20(27)13-9-18)19-10-14-21(15-11-19)31-23(29)25(4)5/h8-15,27H,6-7,16-17H2,1-5H3
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800n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Inhibition of anticholinesterase activity by their ability to inactivate human serum butyrylcholinesterase


J Med Chem 32: 1522-8 (1989)


BindingDB Entry DOI: 10.7270/Q2VQ3374
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50018225
PNG
(2-(4-Dimethylcarbamoyloxy-phenyl)-2-phenyl-propion...)
Show SMILES CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccc(OC(=O)N(C)C)cc1
Show InChI InChI=1S/C24H32N2O4/c1-6-26(7-2)17-18-29-22(27)24(3,19-11-9-8-10-12-19)20-13-15-21(16-14-20)30-23(28)25(4)5/h8-16H,6-7,17-18H2,1-5H3
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1.30E+3n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Inhibition of anticholinesterase activity by their ability to inactivate human serum butyrylcholinesterase


J Med Chem 32: 1522-8 (1989)


BindingDB Entry DOI: 10.7270/Q2VQ3374
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50018230
PNG
(2-(4-Methylcarbamoyloxy-phenyl)-2-phenyl-propionic...)
Show SMILES CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccc(OC(=O)NC)cc1
Show InChI InChI=1S/C23H30N2O4/c1-5-25(6-2)16-17-28-21(26)23(3,18-10-8-7-9-11-18)19-12-14-20(15-13-19)29-22(27)24-4/h7-15H,5-6,16-17H2,1-4H3,(H,24,27)
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1.40E+3n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Anticholinesterase activity by their ability to inactivate human serum butyrylcholinesterase


J Med Chem 32: 1522-8 (1989)


BindingDB Entry DOI: 10.7270/Q2VQ3374
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50113648
PNG
(CHEMBL290113 | Huperzine Analogue)
Show SMILES CC1=CC2Cc3[nH]c(=O)ccc3C3(C1)NCCC(C)=C23 |t:1,20,TLB:6:5:19:2.1.13,THB:10:11:19:2.1.13|
Show InChI InChI=1S/C17H20N2O/c1-10-7-12-8-14-13(3-4-15(20)19-14)17(9-10)16(12)11(2)5-6-18-17/h3-4,7,12,18H,5-6,8-9H2,1-2H3,(H,19,20)
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2.05E+3n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Inhibitory constant against fetal bovine serum (FBS) acetylcholinesterase


Bioorg Med Chem Lett 12: 1521-3 (2002)


BindingDB Entry DOI: 10.7270/Q2FX79ZW
More data for this
Ligand-Target Pair
Muscarinic receptor M1


(Bos taurus)
BDBM50018227
PNG
(2,2-Bis-(4-hydroxy-phenyl)-propionic acid 2-diethy...)
Show SMILES CCN(CC)CCOC(=O)C(C)(c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C21H27NO4/c1-4-22(5-2)14-15-26-20(25)21(3,16-6-10-18(23)11-7-16)17-8-12-19(24)13-9-17/h6-13,23-24H,4-5,14-15H2,1-3H3
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2.10E+3n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]NMS binding to cerebral cortex membranes which contain predominantly the Muscarinic acetylcholine receptor M1 subtypes


J Med Chem 32: 1522-8 (1989)


BindingDB Entry DOI: 10.7270/Q2VQ3374
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(RAT)
BDBM50018226
PNG
(2-(4-Dimethylcarbamoyloxy-phenyl)-2-(4-hydroxy-phe...)
Show SMILES CCN(CC)CCOC(=O)C(C)(c1ccc(O)cc1)c1ccc(OC(=O)N(C)C)cc1
Show InChI InChI=1S/C24H32N2O5/c1-6-26(7-2)16-17-30-22(28)24(3,18-8-12-20(27)13-9-18)19-10-14-21(15-11-19)31-23(29)25(4)5/h8-15,27H,6-7,16-17H2,1-5H3
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2.40E+3n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Inhibition of carbachol-induced release of alpha-amylase from pancreatic acinar cells from that of rat ileum contained the M2 receptor subtypes


J Med Chem 32: 1522-8 (1989)


BindingDB Entry DOI: 10.7270/Q2VQ3374
More data for this
Ligand-Target Pair
Muscarinic receptor M1


(Bos taurus)
BDBM50018226
PNG
(2-(4-Dimethylcarbamoyloxy-phenyl)-2-(4-hydroxy-phe...)
Show SMILES CCN(CC)CCOC(=O)C(C)(c1ccc(O)cc1)c1ccc(OC(=O)N(C)C)cc1
Show InChI InChI=1S/C24H32N2O5/c1-6-26(7-2)16-17-30-22(28)24(3,18-8-12-20(27)13-9-18)19-10-14-21(15-11-19)31-23(29)25(4)5/h8-15,27H,6-7,16-17H2,1-5H3
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3.40E+3n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]NMS binding to cerebral cortex membranes which contain predominantly the Muscarinic acetylcholine receptor M1 subtypes


J Med Chem 32: 1522-8 (1989)


BindingDB Entry DOI: 10.7270/Q2VQ3374
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50313079
PNG
(3-Dimethylcarbamoyloxy-1-methyl-pyridinium; bromid...)
Show SMILES CN(C)C(=O)Oc1ccc[n+](C)c1
Show InChI InChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1
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3.50E+3n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Inhibition of anticholinesterase activity by their ability to inactivate human serum butyrylcholinesterase


J Med Chem 32: 1522-8 (1989)


BindingDB Entry DOI: 10.7270/Q2VQ3374
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50018228
PNG
(2,2-Bis-(4-dimethylcarbamoyloxy-phenyl)-propionic ...)
Show SMILES CCN(CC)CCOC(=O)C(C)(c1ccc(OC(=O)N(C)C)cc1)c1ccc(OC(=O)N(C)C)cc1
Show InChI InChI=1S/C27H37N3O6/c1-8-30(9-2)18-19-34-24(31)27(3,20-10-14-22(15-11-20)35-25(32)28(4)5)21-12-16-23(17-13-21)36-26(33)29(6)7/h10-17H,8-9,18-19H2,1-7H3
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4.60E+3n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Inhibition of anticholinesterase activity by their ability to inactivate human serum butyrylcholinesterase


J Med Chem 32: 1522-8 (1989)


BindingDB Entry DOI: 10.7270/Q2VQ3374
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(RAT)
BDBM50018227
PNG
(2,2-Bis-(4-hydroxy-phenyl)-propionic acid 2-diethy...)
Show SMILES CCN(CC)CCOC(=O)C(C)(c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C21H27NO4/c1-4-22(5-2)14-15-26-20(25)21(3,16-6-10-18(23)11-7-16)17-8-12-19(24)13-9-17/h6-13,23-24H,4-5,14-15H2,1-3H3
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4.90E+3n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Inhibition of carbachol-induced release of alpha-amylase from pancreatic acinar cells from that of rat ileum contained the M2 receptor subtypes


J Med Chem 32: 1522-8 (1989)


BindingDB Entry DOI: 10.7270/Q2VQ3374
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50004000
PNG
((3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydro...)
Show SMILES CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 |r|
Show InChI InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1
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5.00E+3n/an/an/an/an/an/an/an/a



Institute of Research

Curated by ChEMBL


Assay Description
Inhibition of anticholinesterase activity by their ability to inactivate human serum butyrylcholinesterase


J Med Chem 32: 1522-8 (1989)


BindingDB Entry DOI: 10.7270/Q2VQ3374
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50199522
PNG
((+)-huperzine A | (+-)-HA | (-)-1-Amino-13-ethylid...)
Show SMILES C\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@@]1(N)CC(C)=C2 |r,c:18,THB:1:2:14.15.17:5.11.4|
Show InChI InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15+/m0/s1
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n/an/a 45n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin)


Bioorg Med Chem Lett 23: 1544-7 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.083
BindingDB Entry DOI: 10.7270/Q2FB549P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50342601
PNG
(CHEMBL1255901 | Huperzine A)
Show SMILES C\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@]1(N)CC(C)=C2 |r,c:18,TLB:1:2:11.5.4:17.14.15|
Show InChI InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15-/m0/s1
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n/an/an/an/an/an/a 0.0567n/an/a



TBA

Curated by ChEMBL


Assay Description
Kinetic constant for inhibition of fetal bovine serum acetylcholinesterase


Bioorg Med Chem Lett 6: 259-262 (1996)


Article DOI: 10.1016/0960-894X(96)00012-1
BindingDB Entry DOI: 10.7270/Q2R49R8X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50342601
PNG
(CHEMBL1255901 | Huperzine A)
Show SMILES C\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@]1(N)CC(C)=C2 |r,c:18,TLB:1:2:11.5.4:17.14.15|
Show InChI InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15-/m0/s1
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n/an/an/an/an/a 0.000367 0.0155n/an/a



TBA

Curated by ChEMBL


Assay Description
Dissociation constant for the inhibition of fetal bovine serum acetylcholinesterase was determined..


Bioorg Med Chem Lett 6: 259-262 (1996)


Article DOI: 10.1016/0960-894X(96)00012-1
BindingDB Entry DOI: 10.7270/Q2R49R8X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50342601
PNG
(CHEMBL1255901 | Huperzine A)
Show SMILES C\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@]1(N)CC(C)=C2 |r,c:18,TLB:1:2:11.5.4:17.14.15|
Show InChI InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15-/m0/s1
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n/an/an/an/an/an/a 0.0570n/an/a



TBA

Curated by ChEMBL


Assay Description
Kinetic constant for inhibition of fetal bovine serum acetylcholinesterase


Bioorg Med Chem Lett 6: 259-262 (1996)


Article DOI: 10.1016/0960-894X(96)00012-1
BindingDB Entry DOI: 10.7270/Q2R49R8X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50093799
PNG
((R)-1-Amino-13-eth-(E)-ylidene-8,8,11-trimethyl-6-...)
Show SMILES C\C=C1/C2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2(C)C |t:4,TLB:11:10:2:4.7.5,THB:15:16:2:4.7.5|
Show InChI InChI=1S/C17H22N2O/c1-5-11-13-8-10(2)9-17(11,18)12-6-7-14(20)19-15(12)16(13,3)4/h5-8,13H,9,18H2,1-4H3,(H,19,20)/b11-5+/t13?,17-/m1/s1
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n/an/an/an/an/an/a 0.0130n/an/a



TBA

Curated by ChEMBL


Assay Description
Dissociation constant for the inhibition of fetal bovine serum acetylcholinesterase was determined..


Bioorg Med Chem Lett 6: 259-262 (1996)


Article DOI: 10.1016/0960-894X(96)00012-1
BindingDB Entry DOI: 10.7270/Q2R49R8X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50342601
PNG
(CHEMBL1255901 | Huperzine A)
Show SMILES C\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@]1(N)CC(C)=C2 |r,c:18,TLB:1:2:11.5.4:17.14.15|
Show InChI InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15-/m0/s1
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n/an/an/an/an/a 0.000333n/an/an/a



TBA

Curated by ChEMBL


Assay Description
Dissociation constant for the inhibition of fetal bovine serum acetylcholinesterase was determined..


Bioorg Med Chem Lett 6: 259-262 (1996)


Article DOI: 10.1016/0960-894X(96)00012-1
BindingDB Entry DOI: 10.7270/Q2R49R8X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50093799
PNG
((R)-1-Amino-13-eth-(E)-ylidene-8,8,11-trimethyl-6-...)
Show SMILES C\C=C1/C2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2(C)C |t:4,TLB:11:10:2:4.7.5,THB:15:16:2:4.7.5|
Show InChI InChI=1S/C17H22N2O/c1-5-11-13-8-10(2)9-17(11,18)12-6-7-14(20)19-15(12)16(13,3)4/h5-8,13H,9,18H2,1-4H3,(H,19,20)/b11-5+/t13?,17-/m1/s1
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n/an/an/an/an/a 0.000217n/an/an/a



TBA

Curated by ChEMBL


Assay Description
Kinetic constant for inhibition of fetal bovine serum acetylcholinesterase


Bioorg Med Chem Lett 6: 259-262 (1996)


Article DOI: 10.1016/0960-894X(96)00012-1
BindingDB Entry DOI: 10.7270/Q2R49R8X
More data for this
Ligand-Target Pair