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Compile Data Set for Download or QSAR

Found 61 hits with Last Name = 'tang' and Initial = 'xc'   
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
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM10441
PNG
((+)-Huperzine A | (+/-)Huperzine A | (-)-Huperzine...)
Show SMILES C\C=C1/C2Cc3[nH]c(=O)ccc3C1(N)CC(C)=C2 |c:18,TLB:10:11:2:17.15.14,THB:1:2:4.5.11:17.15.14|
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+
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175 -38.6n/an/an/an/an/a7.025



Weizmann Institute of Science



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


Biochemistry 41: 10810-8 (2002)


Article DOI: 10.1021/jm800936s
BindingDB Entry DOI: 10.7270/Q2HQ3X52
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM10632
PNG
((-)-Huperzine B | (1R,10R)-16-methyl-6,14-diazatet...)
Show SMILES CC1=CC2Cc3[nH]c(=O)ccc3[C@]3(C1)NCCC[C@H]23 |r,t:1,TLB:17:18:4.5.11:2.1.13,THB:10:11:18:2.1.13|
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-/m1/s1
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334 -37.0n/an/an/an/an/a7.025



Weizmann Institute of Science



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


Biochemistry 41: 10810-8 (2002)


Article DOI: 10.1021/jm800936s
BindingDB Entry DOI: 10.7270/Q2HQ3X52
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM10441
PNG
((+)-Huperzine A | (+/-)Huperzine A | (-)-Huperzine...)
Show SMILES C\C=C1/C2Cc3[nH]c(=O)ccc3C1(N)CC(C)=C2 |c:18,TLB:10:11:2:17.15.14,THB:1:2:4.5.11:17.15.14|
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+
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4.30E+3 -30.6n/an/an/an/an/a7.025



Weizmann Institute of Science



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


Biochemistry 41: 10810-8 (2002)


Article DOI: 10.1021/jm800936s
BindingDB Entry DOI: 10.7270/Q2HQ3X52
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199524
PNG
(CHEMBL241856 | N,N'-dimethyl-N,N'-bis[2-(1-oxo-8,1...)
Show SMILES CN(CCCCCCCCCCN(C)CCC(=O)N1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3)CCC(=O)N1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3 |c:38,65,TLB:35:34:22:24.25.31,THB:53:54:45:56.59.57,49:48:45:56.59.57|
Show InChI InChI=1S/C50H72N6O4/c1-35-29-37-31-43-41(17-19-45(57)51-43)49(33-35)39(37)15-13-25-55(49)47(59)21-27-53(3)23-11-9-7-5-6-8-10-12-24-54(4)28-22-48(60)56-26-14-16-40-38-30-36(2)34-50(40,56)42-18-20-46(58)52-44(42)32-38/h17-20,29-30,37-40H,5-16,21-28,31-34H2,1-4H3,(H,51,57)(H,52,58)/t37-,38-,39+,40+,49+,50+/m0/s1
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n/an/a 11.8n/an/an/an/a5.0n/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199520
PNG
(CHEMBL397232 | N,N'-dimethyl-N,N'-bis[2-(1-oxo-8,1...)
Show SMILES CN(CCCCCCCCN(C)CCC(=O)N1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3)CCC(=O)N1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3 |c:36,63,THB:51:52:43:54.57.55,33:32:20:22.23.29,47:46:43:54.57.55|
Show InChI InChI=1S/C48H68N6O4/c1-33-27-35-29-41-39(15-17-43(55)49-41)47(31-33)37(35)13-11-23-53(47)45(57)19-25-51(3)21-9-7-5-6-8-10-22-52(4)26-20-46(58)54-24-12-14-38-36-28-34(2)32-48(38,54)40-16-18-44(56)50-42(40)30-36/h15-18,27-28,35-38H,5-14,19-26,29-32H2,1-4H3,(H,49,55)(H,50,56)/t35-,36-,37+,38+,47+,48+/m0/s1
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n/an/a 18.5n/an/an/an/a5.0n/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199533
PNG
(CHEMBL267606 | N,N'-dimethyl-N,N'-bis[2-(1-oxo-8,1...)
Show SMILES CN(CCCCCCCCN(C)CCN1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3)CCN1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3 |c:34,59,THB:31:30:18:20.21.27,47:48:39:50.53.51,43:42:39:50.53.51|
Show InChI InChI=1S/C46H68N6O2/c1-33-27-35-29-41-39(15-17-43(53)47-41)45(31-33)37(35)13-11-21-51(45)25-23-49(3)19-9-7-5-6-8-10-20-50(4)24-26-52-22-12-14-38-36-28-34(2)32-46(38,52)40-16-18-44(54)48-42(40)30-36/h15-18,27-28,35-38H,5-14,19-26,29-32H2,1-4H3,(H,47,53)(H,48,54)/t35-,36-,37+,38+,45+,46+/m0/s1
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n/an/a 20.1n/an/an/an/a5.0n/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199554
PNG
(CHEMBL389375 | N,N'-dimethyl-N-(2-methoxybenzyl)-N...)
Show SMILES COc1ccccc1CN(C)CCCCCCCCCCN(C)CC(=O)N1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3 |c:47,THB:43:42:30:32.33.39|
Show InChI InChI=1S/C38H56N4O3/c1-29-24-31-25-34-33(19-20-36(43)39-34)38(26-29)32(31)17-15-23-42(38)37(44)28-41(3)22-14-10-8-6-5-7-9-13-21-40(2)27-30-16-11-12-18-35(30)45-4/h11-12,16,18-20,24,31-32H,5-10,13-15,17,21-23,25-28H2,1-4H3,(H,39,43)/t31-,32+,38+/m0/s1
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n/an/a 21.1n/an/an/an/a5.0n/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199529
PNG
(CHEMBL440054 | N,N'-dimethyl-N,N'-bis[2-(1-oxo-8,1...)
Show SMILES CN(CCCCCCCCCCCCN(C)CCC(=O)N1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3)CCC(=O)N1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3 |c:40,67,THB:32:33:24:35.36.38,28:27:24:35.36.38,55:56:47:58.59.61,51:50:47:58.59.61|
Show InChI InChI=1S/C52H76N6O4/c1-37-31-39-33-45-43(19-21-47(59)53-45)51(35-37)41(39)17-15-27-57(51)49(61)23-29-55(3)25-13-11-9-7-5-6-8-10-12-14-26-56(4)30-24-50(62)58-28-16-18-42-40-32-38(2)36-52(42,58)44-20-22-48(60)54-46(44)34-40/h19-22,31-32,39-42H,5-18,23-30,33-36H2,1-4H3,(H,53,59)(H,54,60)/t39-,40-,41+,42+,51+,52+/m0/s1
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n/an/a 23.1n/an/an/an/a5.0n/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199549
PNG
(CHEMBL413240 | N,N'-dimethyl-N,N'-bis[3-(1-oxo-8,1...)
Show SMILES CN(CCCCCCCCCCN(C)CCCN1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3)CCCN1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3 |c:37,63,THB:29:30:21:32.35.33,56:55:43:45.46.52,25:24:21:32.35.33|
Show InChI InChI=1S/C50H76N6O2/c1-37-31-39-33-45-43(19-21-47(57)51-45)49(35-37)41(39)17-13-27-55(49)29-15-25-53(3)23-11-9-7-5-6-8-10-12-24-54(4)26-16-30-56-28-14-18-42-40-32-38(2)36-50(42,56)44-20-22-48(58)52-46(44)34-40/h19-22,31-32,39-42H,5-18,23-30,33-36H2,1-4H3,(H,51,57)(H,52,58)/t39-,40-,41+,42+,49+,50+/m0/s1
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n/an/a 26.2n/an/an/an/a5.0n/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199545
PNG
(CHEMBL413170 | N,N'-dimethyl-N,N'-bis[3-(1-oxo-8,1...)
Show SMILES CN(CCCCCCN(C)CCCN1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3)CCCN1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3 |c:33,59,THB:30:29:17:19.20.26,47:48:39:50.53.51,43:42:39:50.53.51|
Show InChI InChI=1S/C46H68N6O2/c1-33-27-35-29-41-39(15-17-43(53)47-41)45(31-33)37(35)13-9-23-51(45)25-11-21-49(3)19-7-5-6-8-20-50(4)22-12-26-52-24-10-14-38-36-28-34(2)32-46(38,52)40-16-18-44(54)48-42(40)30-36/h15-18,27-28,35-38H,5-14,19-26,29-32H2,1-4H3,(H,47,53)(H,48,54)/t35-,36-,37+,38+,45+,46+/m0/s1
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n/an/a 33.6n/an/an/an/a5.0n/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199523
PNG
(CHEMBL415423 | N,N'-dimethyl-N,N'-bis[2-(1-oxo-8,1...)
Show SMILES CN(CCCCCCN(C)CCC(=O)N1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3)CCC(=O)N1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3 |c:34,61,THB:31:30:18:20.21.27,49:50:41:52.55.53,45:44:41:52.55.53|
Show InChI InChI=1S/C46H64N6O4/c1-31-25-33-27-39-37(13-15-41(53)47-39)45(29-31)35(33)11-9-21-51(45)43(55)17-23-49(3)19-7-5-6-8-20-50(4)24-18-44(56)52-22-10-12-36-34-26-32(2)30-46(36,52)38-14-16-42(54)48-40(38)28-34/h13-16,25-26,33-36H,5-12,17-24,27-30H2,1-4H3,(H,47,53)(H,48,54)/t33-,34-,35+,36+,45+,46+/m0/s1
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n/an/a 35.9n/an/an/an/a5.0n/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199527
PNG
(CHEMBL244230 | N,N'-dimethyl-N-(3-pyridylmethyl)-N...)
Show SMILES CN(CCCCCCCCCCN(C)Cc1cccnc1)CC(=O)N1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3 |c:45,THB:41:40:28:30.31.37|
Show InChI InChI=1S/C36H53N5O2/c1-28-22-30-23-33-32(16-17-34(42)38-33)36(24-28)31(30)15-13-21-41(36)35(43)27-40(3)20-11-9-7-5-4-6-8-10-19-39(2)26-29-14-12-18-37-25-29/h12,14,16-18,22,25,30-31H,4-11,13,15,19-21,23-24,26-27H2,1-3H3,(H,38,42)/t30-,31+,36+/m0/s1
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n/an/a 38.2n/an/an/an/a5.0n/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199544
PNG
(CHEMBL389779 | N,N'-dimethyl-N,N'-bis[3-(1-oxo-8,1...)
Show SMILES CN(CCCCCCCCN(C)CCCN1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3)CCCN1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3 |c:35,61,THB:32:31:19:21.22.28,49:50:41:52.55.53,45:44:41:52.55.53|
Show InChI InChI=1S/C48H72N6O2/c1-35-29-37-31-43-41(17-19-45(55)49-43)47(33-35)39(37)15-11-25-53(47)27-13-23-51(3)21-9-7-5-6-8-10-22-52(4)24-14-28-54-26-12-16-40-38-30-36(2)34-48(40,54)42-18-20-46(56)50-44(42)32-38/h17-20,29-30,37-40H,5-16,21-28,31-34H2,1-4H3,(H,49,55)(H,50,56)/t37-,38-,39+,40+,47+,48+/m0/s1
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n/an/a 40.6n/an/an/an/a5.0n/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199552
PNG
(CHEMBL389374 | N,N''-dimethyl-N-(2-pyridylmethyl)-...)
Show SMILES CN(CCCCCCCCN(C)Cc1ccccn1)CC(=O)N1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3 |c:43,THB:39:38:26:28.29.35|
Show InChI InChI=1S/C34H49N5O2/c1-26-21-27-22-31-30(15-16-32(40)36-31)34(23-26)29(27)14-12-20-39(34)33(41)25-38(3)19-11-7-5-4-6-10-18-37(2)24-28-13-8-9-17-35-28/h8-9,13,15-17,21,27,29H,4-7,10-12,14,18-20,22-25H2,1-3H3,(H,36,40)/t27-,29+,34+/m0/s1
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n/an/a 41.2n/an/an/an/a5.0n/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199526
PNG
(CHEMBL267591 | N,N'-dimethyl-N-(2-pyridylmethyl)-N...)
Show SMILES CN(CCCCCCCCCCN(C)Cc1ccccn1)CC(=O)N1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3 |c:45,THB:41:40:28:30.31.37|
Show InChI InChI=1S/C36H53N5O2/c1-28-23-29-24-33-32(17-18-34(42)38-33)36(25-28)31(29)16-14-22-41(36)35(43)27-40(3)21-13-9-7-5-4-6-8-12-20-39(2)26-30-15-10-11-19-37-30/h10-11,15,17-19,23,29,31H,4-9,12-14,16,20-22,24-27H2,1-3H3,(H,38,42)/t29-,31+,36+/m0/s1
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n/an/a 42n/an/an/an/a5.0n/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199538
PNG
(CHEMBL413241 | N,N'-dimethyl-N-(4-pyridylmethyl)-N...)
Show SMILES CN(CCCCCCCCCCN(C)Cc1ccncc1)CC(=O)N1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3 |c:45,THB:41:40:28:30.31.37|
Show InChI InChI=1S/C36H53N5O2/c1-28-23-30-24-33-32(14-15-34(42)38-33)36(25-28)31(30)13-12-22-41(36)35(43)27-40(3)21-11-9-7-5-4-6-8-10-20-39(2)26-29-16-18-37-19-17-29/h14-19,23,30-31H,4-13,20-22,24-27H2,1-3H3,(H,38,42)/t30-,31+,36+/m0/s1
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n/an/a 50n/an/an/an/a5.0n/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199551
PNG
(CHEMBL395282 | N,N'-dimethyl-N,N'-bis(1-oxo-8,15-d...)
Show SMILES CN(CCCCCCCCN(C)CC(=O)N1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3)CC(=O)N1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3 |c:35,61,THB:32:31:19:21.22.28,54:53:41:43.44.50|
Show InChI InChI=1S/C46H64N6O4/c1-31-23-33-25-39-37(15-17-41(53)47-39)45(27-31)35(33)13-11-21-51(45)43(55)29-49(3)19-9-7-5-6-8-10-20-50(4)30-44(56)52-22-12-14-36-34-24-32(2)28-46(36,52)38-16-18-42(54)48-40(38)26-34/h15-18,23-24,33-36H,5-14,19-22,25-30H2,1-4H3,(H,47,53)(H,48,54)/t33-,34-,35+,36+,45+,46+/m0/s1
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n/an/a 50.8n/an/an/an/a5.0n/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199519
PNG
(CHEMBL389579 | N,N'-dimethyl-N-(4-fluorobenzyl)-N'...)
Show SMILES CN(CCCCCCCCCCN(C)Cc1ccc(F)cc1)CC(=O)N1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3 |c:46,THB:42:41:29:31.32.38|
Show InChI InChI=1S/C37H53FN4O2/c1-28-23-30-24-34-33(18-19-35(43)39-34)37(25-28)32(30)13-12-22-42(37)36(44)27-41(3)21-11-9-7-5-4-6-8-10-20-40(2)26-29-14-16-31(38)17-15-29/h14-19,23,30,32H,4-13,20-22,24-27H2,1-3H3,(H,39,43)/t30-,32+,37+/m0/s1
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n/an/a 52n/an/an/an/a5.0n/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199550
PNG
(CHEMBL245081 | N,N'-dimethyl-N,N'-bis(1-oxo-8,15-d...)
Show SMILES CN(CCCCCCCCCCCCN(C)CC(=O)N1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3)CC(=O)N1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3 |c:39,65,THB:36:35:23:25.26.32,53:54:45:56.59.57,49:48:45:56.59.57|
Show InChI InChI=1S/C50H72N6O4/c1-35-27-37-29-43-41(19-21-45(57)51-43)49(31-35)39(37)17-15-25-55(49)47(59)33-53(3)23-13-11-9-7-5-6-8-10-12-14-24-54(4)34-48(60)56-26-16-18-40-38-28-36(2)32-50(40,56)42-20-22-46(58)52-44(42)30-38/h19-22,27-28,37-40H,5-18,23-26,29-34H2,1-4H3,(H,51,57)(H,52,58)/t37-,38-,39+,40+,49+,50+/m0/s1
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n/an/a 53.4n/an/an/an/a5.0n/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199553
PNG
(CHEMBL413243 | N,N'-dimethyl-N-(4-fluorobenzyl)-N'...)
Show SMILES CN(CCCCCCCCN(C)Cc1ccc(F)cc1)CC(=O)N1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3 |c:44,THB:40:39:27:29.30.36|
Show InChI InChI=1S/C35H49FN4O2/c1-26-21-28-22-32-31(16-17-33(41)37-32)35(23-26)30(28)11-10-20-40(35)34(42)25-39(3)19-9-7-5-4-6-8-18-38(2)24-27-12-14-29(36)15-13-27/h12-17,21,28,30H,4-11,18-20,22-25H2,1-3H3,(H,37,41)/t28-,30+,35+/m0/s1
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n/an/a 56.5n/an/an/an/a5.0n/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199532
PNG
(CHEMBL267836 | N,N'-dimethyl-N-(2-methoxybenzyl)-N...)
Show SMILES COc1ccccc1CN(C)CCCCCCCCCCCCN(C)CC(=O)N1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3 |c:49,THB:45:44:32:34.35.41|
Show InChI InChI=1S/C40H60N4O3/c1-31-26-33-27-36-35(21-22-38(45)41-36)40(28-31)34(33)19-17-25-44(40)39(46)30-43(3)24-16-12-10-8-6-5-7-9-11-15-23-42(2)29-32-18-13-14-20-37(32)47-4/h13-14,18,20-22,26,33-34H,5-12,15-17,19,23-25,27-30H2,1-4H3,(H,41,45)/t33-,34+,40+/m0/s1
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n/an/a 62.2n/an/an/an/a5.0n/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199516
PNG
(CHEMBL413242 | N,N'-dimethyl-N-(2-pyridylmethyl)-N...)
Show SMILES CN(CCCCCCCCCCCCN(C)Cc1ccccn1)CC(=O)N1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3 |c:47,THB:43:42:30:32.33.39|
Show InChI InChI=1S/C38H57N5O2/c1-30-25-31-26-35-34(19-20-36(44)40-35)38(27-30)33(31)18-16-24-43(38)37(45)29-42(3)23-15-11-9-7-5-4-6-8-10-14-22-41(2)28-32-17-12-13-21-39-32/h12-13,17,19-21,25,31,33H,4-11,14-16,18,22-24,26-29H2,1-3H3,(H,40,44)/t31-,33+,38+/m0/s1
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n/an/a 65.8n/an/an/an/a5.0n/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
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 72.4n/an/an/an/a5.0n/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199543
PNG
(CHEMBL245080 | N,N'-dimethyl-N,N-bis(1-oxo-8,15-di...)
Show SMILES CN(CCCCCCN(C)CC(=O)N1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3)CC(=O)N1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3 |c:33,59,THB:30:29:17:19.20.26,43:42:39:50.53.51,47:48:39:50.53.51|
Show InChI InChI=1S/C44H60N6O4/c1-29-21-31-23-37-35(13-15-39(51)45-37)43(25-29)33(31)11-9-19-49(43)41(53)27-47(3)17-7-5-6-8-18-48(4)28-42(54)50-20-10-12-34-32-22-30(2)26-44(34,50)36-14-16-40(52)46-38(36)24-32/h13-16,21-22,31-34H,5-12,17-20,23-28H2,1-4H3,(H,45,51)(H,46,52)/t31-,32-,33+,34+,43+,44+/m0/s1
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n/an/a 76.2n/an/an/an/a5.0n/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199515
PNG
(CHEMBL244027 | N,N'-dimethyl-N,N'-bis[2-(1-oxo-8,1...)
Show SMILES CN(CCCCCCN(C)CCN1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3)CCN1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3 |c:32,57,THB:29:28:16:18.19.25,45:46:37:48.51.49,41:40:37:48.51.49|
Show InChI InChI=1S/C44H64N6O2/c1-31-25-33-27-39-37(13-15-41(51)45-39)43(29-31)35(33)11-9-19-49(43)23-21-47(3)17-7-5-6-8-18-48(4)22-24-50-20-10-12-36-34-26-32(2)30-44(36,50)38-14-16-42(52)46-40(38)28-34/h13-16,25-26,33-36H,5-12,17-24,27-30H2,1-4H3,(H,45,51)(H,46,52)/t33-,34-,35+,36+,43+,44+/m0/s1
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n/an/a 78.4n/an/an/an/a5.0n/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199530
PNG
(CHEMBL242755 | N,N'-dimethyl-N-(1-naphthylmethyl)-...)
Show SMILES CN(CCCCCCCCCCN(C)Cc1cccc2ccccc12)CC(=O)N1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3 |c:50,THB:45:44:32:34.35.41|
Show InChI InChI=1S/C41H56N4O2/c1-31-26-34-27-38-37(21-22-39(46)42-38)41(28-31)36(34)20-15-25-45(41)40(47)30-44(3)24-13-9-7-5-4-6-8-12-23-43(2)29-33-18-14-17-32-16-10-11-19-35(32)33/h10-11,14,16-19,21-22,26,34,36H,4-9,12-13,15,20,23-25,27-30H2,1-3H3,(H,42,46)/t34-,36+,41+/m0/s1
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n/an/a 121n/an/an/an/a5.0n/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199525
PNG
(CHEMBL389580 | N,N'-dimethyl-N-(1-naphthylmethyl)-...)
Show SMILES CN(CCCCCCN(C)Cc1cccc2ccccc12)CC(=O)N1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3 |c:46,THB:41:40:28:30.31.37|
Show InChI InChI=1S/C37H48N4O2/c1-27-22-30-23-34-33(17-18-35(42)38-34)37(24-27)32(30)16-11-21-41(37)36(43)26-40(3)20-9-5-4-8-19-39(2)25-29-14-10-13-28-12-6-7-15-31(28)29/h6-7,10,12-15,17-18,22,30,32H,4-5,8-9,11,16,19-21,23-26H2,1-3H3,(H,38,42)/t30-,32+,37+/m0/s1
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n/an/a 124n/an/an/an/a5.0n/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199517
PNG
(CHEMBL263098 | N,N-bis(1-oxo-8,15-didehydrolycodin...)
Show SMILES CCCN(CC(=O)N1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3)CC(=O)n1c2C[C@@H]3C=C(C)C[C@]4(NCCC[C@H]34)c2ccc1=O |c:27,t:37,TLB:24:23:11:13.14.20,44:43:42:36.33.34,29:30:42:36.33.34|
Show InChI InChI=1S/C39H49N5O4/c1-4-14-42(22-36(47)43-15-6-8-29-26-17-25(3)21-39(29,43)30-9-11-34(45)41-32(30)18-26)23-37(48)44-33-19-27-16-24(2)20-38(28(27)7-5-13-40-38)31(33)10-12-35(44)46/h9-12,16-17,26-29,40H,4-8,13-15,18-23H2,1-3H3,(H,41,45)/t26-,27-,28+,29+,38+,39+/m0/s1
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n/an/a 157n/an/an/an/a5.0n/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199547
PNG
(CHEMBL395520 | N,N'-bis(1-oxo-8,15-didehydrolycodi...)
Show SMILES CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CCN1CCN(CCC(=O)N2CCC[C@@H]3[C@@H]4Cc5[nH]c(=O)ccc5[C@]23CC(C)=C4)CC1 |c:55,t:1,TLB:0:1:14:4.5.11,THB:43:44:35:46.49.47,39:38:35:46.49.47|
Show InChI InChI=1S/C42H54N6O4/c1-27-21-29-23-35-33(7-9-37(49)43-35)41(25-27)31(29)5-3-13-47(41)39(51)11-15-45-17-19-46(20-18-45)16-12-40(52)48-14-4-6-32-30-22-28(2)26-42(32,48)34-8-10-38(50)44-36(34)24-30/h7-10,21-22,29-32H,3-6,11-20,23-26H2,1-2H3,(H,43,49)(H,44,50)/t29-,30-,31+,32+,41+,42+/m0/s1
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199555
PNG
(CHEMBL438305 | N,N'-bis(1-oxo-8,15-didehydrolycodi...)
Show SMILES CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CCN1CCCN(CCC(=O)N2CCC[C@@H]3[C@@H]4Cc5[nH]c(=O)ccc5[C@]23CC(C)=C4)CC1 |c:56,t:1,TLB:0:1:14:4.5.11,THB:40:39:36:47.50.48,44:45:36:47.50.48|
Show InChI InChI=1S/C43H56N6O4/c1-28-22-30-24-36-34(8-10-38(50)44-36)42(26-28)32(30)6-3-16-48(42)40(52)12-18-46-14-5-15-47(21-20-46)19-13-41(53)49-17-4-7-33-31-23-29(2)27-43(33,49)35-9-11-39(51)45-37(35)25-31/h8-11,22-23,30-33H,3-7,12-21,24-27H2,1-2H3,(H,44,50)(H,45,51)/t30-,31-,32+,33+,42+,43+/m0/s1
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199542
PNG
(CHEMBL242068 | N,N'-bis(1-oxo-8,15-didehydrolycodi...)
Show SMILES CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3CCCN1CCN(CCCN2CCC[C@@H]3[C@@H]4Cc5[nH]c(=O)ccc5[C@]23CC(C)=C4)CC1 |c:53,t:1,TLB:0:1:14:4.5.11,THB:41:42:33:44.47.45,37:36:33:44.47.45|
Show InChI InChI=1S/C42H58N6O2/c1-29-23-31-25-37-35(9-11-39(49)43-37)41(27-29)33(31)7-3-15-47(41)17-5-13-45-19-21-46(22-20-45)14-6-18-48-16-4-8-34-32-24-30(2)28-42(34,48)36-10-12-40(50)44-38(36)26-32/h9-12,23-24,31-34H,3-8,13-22,25-28H2,1-2H3,(H,43,49)(H,44,50)/t31-,32-,33+,34+,41+,42+/m0/s1
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199548
PNG
(1-[16-methyl-5-oxo-6,14-diazatetracyclo[7.5.3.01,1...)
Show SMILES CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN1CCCN(CC(=O)N2CCC[C@@H]3[C@@H]4Cc5[nH]c(=O)ccc5[C@]23CC(C)=C4)CC1 |c:54,t:1,TLB:0:1:14:4.5.11,THB:38:37:34:45.48.46,42:43:34:45.48.46|
Show InChI InChI=1S/C41H52N6O4/c1-26-18-28-20-34-32(8-10-36(48)42-34)40(22-26)30(28)6-3-14-46(40)38(50)24-44-12-5-13-45(17-16-44)25-39(51)47-15-4-7-31-29-19-27(2)23-41(31,47)33-9-11-37(49)43-35(33)21-29/h8-11,18-19,28-31H,3-7,12-17,20-25H2,1-2H3,(H,42,48)(H,43,49)/t28-,29-,30+,31+,40+,41+/m0/s1
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199521
PNG
(16-methyl-14-[2-(4-{2-[16-methyl-5-oxo-6,14-diazat...)
Show SMILES CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3CCN1CCCN(CCN2CCC[C@@H]3[C@@H]4Cc5[nH]c(=O)ccc5[C@]23CC(C)=C4)CC1 |c:52,t:1,TLB:6:5:14:13.2.1,10:11:14:13.2.1,THB:36:35:32:43.46.44,40:41:32:43.46.44|
Show InChI InChI=1S/C41H56N6O2/c1-28-22-30-24-36-34(8-10-38(48)42-36)40(26-28)32(30)6-3-14-46(40)20-18-44-12-5-13-45(17-16-44)19-21-47-15-4-7-33-31-23-29(2)27-41(33,47)35-9-11-39(49)43-37(35)25-31/h8-11,22-23,30-33H,3-7,12-21,24-27H2,1-2H3,(H,42,48)(H,43,49)/t30-,31-,32+,33+,40+,41+/m0/s1
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199528
PNG
(CHEMBL413244 | N,N'-dimethyl-N-(4-fluorobenzyl)-N'...)
Show SMILES CN(CCCCCCCCCCCCN(C)Cc1ccc(F)cc1)CC(=O)N1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3 |c:48,THB:44:43:31:33.34.40|
Show InChI InChI=1S/C39H57FN4O2/c1-30-25-32-26-36-35(20-21-37(45)41-36)39(27-30)34(32)15-14-24-44(39)38(46)29-43(3)23-13-11-9-7-5-4-6-8-10-12-22-42(2)28-31-16-18-33(40)19-17-31/h16-21,25,32,34H,4-15,22-24,26-29H2,1-3H3,(H,41,45)/t32-,34+,39+/m0/s1
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199546
PNG
(CHEMBL263097 | N,N'-bis(1-oxo-8,15-didehydrolycodi...)
Show SMILES CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3CCCN1CCCN(CCCN2CCC[C@@H]3[C@@H]4Cc5[nH]c(=O)ccc5[C@]23CC(C)=C4)CC1 |c:54,t:1,TLB:0:1:14:4.5.11,THB:42:43:34:45.48.46,38:37:34:45.48.46|
Show InChI InChI=1S/C43H60N6O2/c1-30-24-32-26-38-36(10-12-40(50)44-38)42(28-30)34(32)8-3-18-48(42)20-6-16-46-14-5-15-47(23-22-46)17-7-21-49-19-4-9-35-33-25-31(2)29-43(35,49)37-11-13-41(51)45-39(37)27-33/h10-13,24-25,32-35H,3-9,14-23,26-29H2,1-2H3,(H,44,50)(H,45,51)/t32-,33-,34+,35+,42+,43+/m0/s1
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199534
PNG
(CHEMBL389582 | N,N'-bis(1-oxo-8,15-didehydrolycodi...)
Show SMILES CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3CCN1CCN(CN2CCC[C@@H]3[C@@H]4Cc5[nH]c(=O)ccc5[C@]23CC(C)=C4)CC1 |c:50,t:1,TLB:0:1:14:4.5.11,THB:38:39:30:41.44.42,34:33:30:41.44.42|
Show InChI InChI=1S/C39H52N6O2/c1-26-19-28-21-34-32(7-9-36(46)40-34)38(23-26)30(28)5-3-11-44(38)18-17-42-13-15-43(16-14-42)25-45-12-4-6-31-29-20-27(2)24-39(31,45)33-8-10-37(47)41-35(33)22-29/h7-10,19-20,28-31H,3-6,11-18,21-25H2,1-2H3,(H,40,46)(H,41,47)/t28-,29-,30+,31+,38+,39+/m0/s1
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199535
PNG
(CHEMBL413018 | N,N'-dimethyl-N,N'-bis[2-(1-oxo-8,1...)
Show SMILES CN(CCCN(C)CCN1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3)CCN1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3 |c:29,54,THB:47:46:34:36.37.43,21:22:13:24.27.25,17:16:13:24.27.25|
Show InChI InChI=1S/C41H58N6O2/c1-28-22-30-24-36-34(10-12-38(48)42-36)40(26-28)32(30)8-5-16-46(40)20-18-44(3)14-7-15-45(4)19-21-47-17-6-9-33-31-23-29(2)27-41(33,47)35-11-13-39(49)43-37(35)25-31/h10-13,22-23,30-33H,5-9,14-21,24-27H2,1-4H3,(H,42,48)(H,43,49)/t30-,31-,32+,33+,40+,41+/m0/s1
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199537
PNG
(CHEMBL395281 | N,N'-dimethyl-N,N'-bis(1-oxo-8,15-d...)
Show SMILES CN(CCCN(C)CC(=O)N1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3)CC(=O)N1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3 |c:30,56,THB:22:23:14:25.26.28,18:17:14:25.26.28,44:45:36:47.48.50,40:39:36:47.48.50|
Show InChI InChI=1S/C41H54N6O4/c1-26-18-28-20-34-32(10-12-36(48)42-34)40(22-26)30(28)8-5-16-46(40)38(50)24-44(3)14-7-15-45(4)25-39(51)47-17-6-9-31-29-19-27(2)23-41(31,47)33-11-13-37(49)43-35(33)21-29/h10-13,18-19,28-31H,5-9,14-17,20-25H2,1-4H3,(H,42,48)(H,43,49)/t28-,29-,30+,31+,40+,41+/m0/s1
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199536
PNG
(CHEMBL395106 | N,N-bis(1-oxo-8,15-didehydrolycodin...)
Show SMILES CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3CCN(CCN1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3)C1CC1 |c:48,t:1,TLB:41:40:28:30.31.37,10:11:14:13.2.1,6:5:14:13.2.1|
Show InChI InChI=1S/C39H51N5O2/c1-25-19-27-21-34-32(9-11-36(45)40-34)38(23-25)30(27)5-3-13-43(38)17-15-42(29-7-8-29)16-18-44-14-4-6-31-28-20-26(2)24-39(31,44)33-10-12-37(46)41-35(33)22-28/h9-12,19-20,27-31H,3-8,13-18,21-24H2,1-2H3,(H,40,45)(H,41,46)/t27-,28-,30+,31+,38+,39+/m0/s1
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199541
PNG
(CHEMBL397501 | N,N-bis(1-oxo-8,15-didehydrolycodin...)
Show SMILES CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(CC(=O)N1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3)C1CC1 |c:50,t:1,TLB:10:11:14:13.2.1,6:5:14:13.2.1,THB:43:42:30:32.33.39|
Show InChI InChI=1S/C39H47N5O4/c1-23-15-25-17-32-30(9-11-34(45)40-32)38(19-23)28(25)5-3-13-43(38)36(47)21-42(27-7-8-27)22-37(48)44-14-4-6-29-26-16-24(2)20-39(29,44)31-10-12-35(46)41-33(31)18-26/h9-12,15-16,25-29H,3-8,13-14,17-22H2,1-2H3,(H,40,45)(H,41,46)/t25-,26-,28+,29+,38+,39+/m0/s1
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199540
PNG
(CHEMBL395043 | N,N-bis(1-oxo-8,15-didehydrolycodin...)
Show SMILES CCCN(CCN1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3)CCN1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3 |c:26,51,TLB:23:22:10:12.13.19,THB:35:34:31:42.45.43,39:40:31:42.45.43|
Show InChI InChI=1S/C39H53N5O2/c1-4-13-42(16-18-43-14-5-7-30-28-20-26(2)24-38(30,43)32-9-11-36(45)40-34(32)22-28)17-19-44-15-6-8-31-29-21-27(3)25-39(31,44)33-10-12-37(46)41-35(33)23-29/h9-12,20-21,28-31H,4-8,13-19,22-25H2,1-3H3,(H,40,45)(H,41,46)/t28-,29-,30+,31+,38+,39+/m0/s1
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199556
PNG
(CHEMBL395274 | N,N'-dimethyl-N,N'-bis(1-oxo-8,15-d...)
Show SMILES CN(CCN(C)CC(=O)N1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3)CC(=O)N1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3 |c:29,55,THB:17:16:13:24.27.25,21:22:13:24.27.25,48:47:35:37.38.44|
Show InChI InChI=1S/C40H52N6O4/c1-25-17-27-19-33-31(9-11-35(47)41-33)39(21-25)29(27)7-5-13-45(39)37(49)23-43(3)15-16-44(4)24-38(50)46-14-6-8-30-28-18-26(2)22-40(30,46)32-10-12-36(48)42-34(32)20-28/h9-12,17-18,27-30H,5-8,13-16,19-24H2,1-4H3,(H,41,47)(H,42,48)/t27-,28-,29+,30+,39+,40+/m0/s1
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199531
PNG
(1-[16-methyl-5-oxo-6,14-diazatetracyclo[7.5.3.01,1...)
Show SMILES CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN1CCN(CC(=O)N2CCC[C@@H]3[C@@H]4Cc5[nH]c(=O)ccc5[C@]23CC(C)=C4)CC1 |c:53,t:1,TLB:0:1:14:4.5.11,THB:37:36:33:44.47.45,41:42:33:44.47.45|
Show InChI InChI=1S/C40H50N6O4/c1-25-17-27-19-33-31(7-9-35(47)41-33)39(21-25)29(27)5-3-11-45(39)37(49)23-43-13-15-44(16-14-43)24-38(50)46-12-4-6-30-28-18-26(2)22-40(30,46)32-8-10-36(48)42-34(32)20-28/h7-10,17-18,27-30H,3-6,11-16,19-24H2,1-2H3,(H,41,47)(H,42,48)/t27-,28-,29+,30+,39+,40+/m0/s1
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n/an/a 1.17E+3n/an/an/an/a5.0n/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Rattus norvegicus (rat))
BDBM50199519
PNG
(CHEMBL389579 | N,N'-dimethyl-N-(4-fluorobenzyl)-N'...)
Show SMILES CN(CCCCCCCCCCN(C)Cc1ccc(F)cc1)CC(=O)N1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3 |c:46,THB:42:41:29:31.32.38|
Show InChI InChI=1S/C37H53FN4O2/c1-28-23-30-24-34-33(18-19-35(43)39-34)37(25-28)32(30)13-12-22-42(37)36(44)27-41(3)21-11-9-7-5-4-6-8-10-20-40(2)26-29-14-16-31(38)17-15-29/h14-19,23,30,32H,4-13,20-22,24-27H2,1-3H3,(H,39,43)/t30-,32+,37+/m0/s1
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n/an/a 3.48E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BuChE in rat serum


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50199539
PNG
(CHEMBL244026 | N,N'-dimethyl-N,N'-bis[2-(1-oxo-8,1...)
Show SMILES CN(CCN(C)CCN1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3)CCN1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3 |c:28,53,THB:41:42:33:44.47.45,25:24:12:14.15.21,37:36:33:44.47.45|
Show InChI InChI=1S/C40H56N6O2/c1-27-21-29-23-35-33(9-11-37(47)41-35)39(25-27)31(29)7-5-13-45(39)19-17-43(3)15-16-44(4)18-20-46-14-6-8-32-30-22-28(2)26-40(32,46)34-10-12-38(48)42-36(34)24-30/h9-12,21-22,29-32H,5-8,13-20,23-26H2,1-4H3,(H,41,47)(H,42,48)/t29-,30-,31+,32+,39+,40+/m0/s1
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n/an/a 3.48E+3n/an/an/an/a5.0n/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Rattus norvegicus (rat))
BDBM50199554
PNG
(CHEMBL389375 | N,N'-dimethyl-N-(2-methoxybenzyl)-N...)
Show SMILES COc1ccccc1CN(C)CCCCCCCCCCN(C)CC(=O)N1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3 |c:47,THB:43:42:30:32.33.39|
Show InChI InChI=1S/C38H56N4O3/c1-29-24-31-25-34-33(19-20-36(43)39-34)38(26-29)32(31)17-15-23-42(38)37(44)28-41(3)22-14-10-8-6-5-7-9-13-21-40(2)27-30-16-11-12-18-35(30)45-4/h11-12,16,18-20,24,31-32H,5-10,13-15,17,21-23,25-28H2,1-4H3,(H,39,43)/t31-,32+,38+/m0/s1
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n/an/a 8.65E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BuChE in rat serum


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Rattus norvegicus (rat))
BDBM50199527
PNG
(CHEMBL244230 | N,N'-dimethyl-N-(3-pyridylmethyl)-N...)
Show SMILES CN(CCCCCCCCCCN(C)Cc1cccnc1)CC(=O)N1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3 |c:45,THB:41:40:28:30.31.37|
Show InChI InChI=1S/C36H53N5O2/c1-28-22-30-23-33-32(16-17-34(42)38-33)36(24-28)31(30)15-13-21-41(36)35(43)27-40(3)20-11-9-7-5-4-6-8-10-19-39(2)26-29-14-12-18-37-25-29/h12,14,16-18,22,25,30-31H,4-11,13,15,19-21,23-24,26-27H2,1-3H3,(H,38,42)/t30-,31+,36+/m0/s1
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n/an/a 1.29E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BuChE in rat serum


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
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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n/an/a 1.93E+4n/an/an/an/a5.0n/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Rattus norvegicus (rat))
BDBM50199537
PNG
(CHEMBL395281 | N,N'-dimethyl-N,N'-bis(1-oxo-8,15-d...)
Show SMILES CN(CCCN(C)CC(=O)N1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3)CC(=O)N1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3 |c:30,56,THB:22:23:14:25.26.28,18:17:14:25.26.28,44:45:36:47.48.50,40:39:36:47.48.50|
Show InChI InChI=1S/C41H54N6O4/c1-26-18-28-20-34-32(10-12-36(48)42-34)40(22-26)30(28)8-5-16-46(40)38(50)24-44(3)14-7-15-45(4)25-39(51)47-17-6-9-31-29-19-27(2)23-41(31,47)33-11-13-37(49)43-35(33)21-29/h10-13,18-19,28-31H,5-9,14-17,20-25H2,1-4H3,(H,42,48)(H,43,49)/t28-,29-,30+,31+,40+,41+/m0/s1
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n/an/a 6.00E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BuChE in rat serum


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Rattus norvegicus (rat))
BDBM50199520
PNG
(CHEMBL397232 | N,N'-dimethyl-N,N'-bis[2-(1-oxo-8,1...)
Show SMILES CN(CCCCCCCCN(C)CCC(=O)N1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3)CCC(=O)N1CCC[C@@H]2[C@@H]3Cc4[nH]c(=O)ccc4[C@]12CC(C)=C3 |c:36,63,THB:51:52:43:54.57.55,33:32:20:22.23.29,47:46:43:54.57.55|
Show InChI InChI=1S/C48H68N6O4/c1-33-27-35-29-41-39(15-17-43(55)49-41)47(31-33)37(35)13-11-23-53(47)45(57)19-25-51(3)21-9-7-5-6-8-10-22-52(4)26-20-46(58)54-24-12-14-38-36-28-34(2)32-48(38,54)40-16-18-44(56)50-42(40)30-36/h15-18,27-28,35-38H,5-14,19-26,29-32H2,1-4H3,(H,49,55)(H,50,56)/t35-,36-,37+,38+,47+,48+/m0/s1
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n/an/a 6.30E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BuChE in rat serum


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
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