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PubMed code 26879857

Compile data set for download or QSAR
Found 50 hits of Enzyme Inhibition Constant Data   
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


(Homo sapiens (Human))		BDBM50147785
PNG
(CHEMBL3764376)
Show SMILES NC1=C(C#N)C2(C(=O)Nc3ccc(F)cc23)C(=C2NCCCN12)[N+]([O-])=O |c:1,t:18|
Show InChI InChI=1S/C16H13FN6O3/c17-8-2-3-11-9(6-8)16(15(24)21-11)10(7-18)13(19)22-5-1-4-20-14(22)12(16)23(25)26/h2-3,6,20H,1,4-5,19H2,(H,21,24)
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n/an/a 420n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50147774
PNG
(CHEMBL3764305)
Show SMILES [H][C@]12CC(O)CC[C@]11CCN(C)Cc3ccc(OC)c(O2)c13 |r|
Show InChI InChI=1S/C17H23NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-4,12,14,19H,5-10H2,1-2H3/t12?,14-,17-/m0/s1
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n/an/a 610n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50147768
PNG
(CHEMBL3764100)
Show SMILES Cc1ccc2NC(=O)C3(c2c1)C(C#N)=C(N)N1CCCNC1=C3[N+]([O-])=O |c:24,t:15|
Show InChI InChI=1S/C17H16N6O3/c1-9-3-4-12-10(7-9)17(16(24)21-12)11(8-18)14(19)22-6-2-5-20-15(22)13(17)23(25)26/h3-4,7,20H,2,5-6,19H2,1H3,(H,21,24)
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n/an/a 940n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50147772
PNG
(CHEMBL3763203)
Show SMILES NC1=C(C#N)C2(C(=O)Nc3ccccc23)C(=C2NCCCN12)[N+]([O-])=O |c:1,t:17|
Show InChI InChI=1S/C16H14N6O3/c17-8-10-13(18)21-7-3-6-19-14(21)12(22(24)25)16(10)9-4-1-2-5-11(9)20-15(16)23/h1-2,4-5,19H,3,6-7,18H2,(H,20,23)
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n/an/a 1.02E+3n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50147775
PNG
(CHEMBL3763232)
Show SMILES CC1(C)CNC2=C([N+]([O-])=O)C3(C(=O)Nc4ccc(F)cc34)C(C#N)=C(N)N2C1 |c:5,t:25|
Show InChI InChI=1S/C18H17FN6O3/c1-17(2)7-22-15-13(25(27)28)18(11(6-20)14(21)24(15)8-17)10-5-9(19)3-4-12(10)23-16(18)26/h3-5,22H,7-8,21H2,1-2H3,(H,23,26)
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n/an/a 1.07E+3n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50147796
PNG
(CHEMBL3765697)
Show SMILES NC1=C(C#N)C2(C(=O)Nc3ccc(cc23)[N+]([O-])=O)C(=C2NCCCN12)[N+]([O-])=O |c:1,t:20|
Show InChI InChI=1S/C16H13N7O5/c17-7-10-13(18)21-5-1-4-19-14(21)12(23(27)28)16(10)9-6-8(22(25)26)2-3-11(9)20-15(16)24/h2-3,6,19H,1,4-5,18H2,(H,20,24)
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n/an/a 1.15E+3n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50147771
PNG
(CHEMBL3763778)
Show SMILES CC1(C)CNC2=C([N+]([O-])=O)C3(C(=O)Nc4ccccc34)C(C#N)=C(N)N2C1 |c:5,t:24|
Show InChI InChI=1S/C18H18N6O3/c1-17(2)8-21-15-13(24(26)27)18(11(7-19)14(20)23(15)9-17)10-5-3-4-6-12(10)22-16(18)25/h3-6,21H,8-9,20H2,1-2H3,(H,22,25)
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n/an/a 1.25E+3n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50147885
PNG
(CHEMBL3765093)
Show SMILES Cc1ccc2NC(=O)C3(c2c1)C(C#N)=C(N)N1CC(C)(C)CNC1=C3[N+]([O-])=O |c:26,t:15|
Show InChI InChI=1S/C19H20N6O3/c1-10-4-5-13-11(6-10)19(17(26)23-13)12(7-20)15(21)24-9-18(2,3)8-22-16(24)14(19)25(27)28/h4-6,22H,8-9,21H2,1-3H3,(H,23,26)
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n/an/a 1.39E+3n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50147794
PNG
(CHEMBL3763820)
Show SMILES CC1(C)CNC2=C([N+]([O-])=O)C3(C(=O)Nc4ccc(cc34)[N+]([O-])=O)C(C#N)=C(N)N2C1 |c:5,t:27|
Show InChI InChI=1S/C18H17N7O5/c1-17(2)7-21-15-13(25(29)30)18(11(6-19)14(20)23(15)8-17)10-5-9(24(27)28)3-4-12(10)22-16(18)26/h3-5,21H,7-8,20H2,1-2H3,(H,22,26)
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n/an/a 1.54E+3n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50147827
PNG
(CHEMBL3765569)
Show SMILES NC1=C(C#N)C2(C(=O)Nc3ccc(cc23)[N+]([O-])=O)C(=C2NCCN12)[N+]([O-])=O |c:1,t:20|
Show InChI InChI=1S/C15H11N7O5/c16-6-9-12(17)20-4-3-18-13(20)11(22(26)27)15(9)8-5-7(21(24)25)1-2-10(8)19-14(15)23/h1-2,5,18H,3-4,17H2,(H,19,23)
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n/an/a 3.24E+3n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50147786
PNG
(CHEMBL3763609)
Show SMILES NC1=C(C#N)C2(C(=O)Nc3ccc(F)cc23)C(=C2NCCN12)[N+]([O-])=O |c:1,t:18|
Show InChI InChI=1S/C15H11FN6O3/c16-7-1-2-10-8(5-7)15(14(23)20-10)9(6-17)12(18)21-4-3-19-13(21)11(15)22(24)25/h1-2,5,19H,3-4,18H2,(H,20,23)
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n/an/a 3.29E+3n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50147787
PNG
(CHEMBL3765476)
Show SMILES NC1=C(C#N)C2(C(=O)Nc3ccc(cc23)[N+]([O-])=O)C(=C(NCc2ccccc2)N1Cc1ccccc1)[N+]([O-])=O |c:1,t:20|
Show InChI InChI=1S/C27H21N7O5/c28-14-21-24(29)32(16-18-9-5-2-6-10-18)25(30-15-17-7-3-1-4-8-17)23(34(38)39)27(21)20-13-19(33(36)37)11-12-22(20)31-26(27)35/h1-13,30H,15-16,29H2,(H,31,35)
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n/an/a 3.37E+3n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50147776
PNG
(CHEMBL3763973)
Show SMILES NC1=C(C#N)C2(C(=O)Nc3ccc(F)cc23)C(=C(NCc2ccccc2)N1Cc1ccccc1)[N+]([O-])=O |c:1,t:18|
Show InChI InChI=1S/C27H21FN6O3/c28-19-11-12-22-20(13-19)27(26(35)32-22)21(14-29)24(30)33(16-18-9-5-2-6-10-18)25(23(27)34(36)37)31-15-17-7-3-1-4-8-17/h1-13,31H,15-16,30H2,(H,32,35)
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n/an/a 3.54E+3n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50147882
PNG
(CHEMBL3763482)
Show SMILES Cc1ccc2NC(=O)C3(c2c1)C(C#N)=C(N)N(Cc1ccccc1)C(NCc1ccccc1)=C3[N+]([O-])=O |c:36,t:15|
Show InChI InChI=1S/C28H24N6O3/c1-18-12-13-23-21(14-18)28(27(35)32-23)22(15-29)25(30)33(17-20-10-6-3-7-11-20)26(24(28)34(36)37)31-16-19-8-4-2-5-9-19/h2-14,31H,16-17,30H2,1H3,(H,32,35)
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n/an/a 3.71E+3n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50147769
PNG
(CHEMBL3764679)
Show SMILES Cc1ccc2NC(=O)C3(c2c1)C(C#N)=C(N)N1CCNC1=C3[N+]([O-])=O |c:23,t:15|
Show InChI InChI=1S/C16H14N6O3/c1-8-2-3-11-9(6-8)16(15(23)20-11)10(7-17)13(18)21-5-4-19-14(21)12(16)22(24)25/h2-3,6,19H,4-5,18H2,1H3,(H,20,23)
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n/an/a 3.86E+3n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50147770
PNG
(CHEMBL3765496)
Show SMILES NC1=C(C#N)C2(C(=O)Nc3ccccc23)C(=C(NCc2ccccc2)N1Cc1ccccc1)[N+]([O-])=O |c:1,t:17|
Show InChI InChI=1S/C27H22N6O3/c28-15-21-24(29)32(17-19-11-5-2-6-12-19)25(30-16-18-9-3-1-4-10-18)23(33(35)36)27(21)20-13-7-8-14-22(20)31-26(27)34/h1-14,30H,16-17,29H2,(H,31,34)
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n/an/a 3.96E+3n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50147773
PNG
(CHEMBL3765162)
Show SMILES NC1=C(C#N)C2(C(=O)Nc3ccccc23)C(=C2NCCN12)[N+]([O-])=O |c:1,t:17|
Show InChI InChI=1S/C15H12N6O3/c16-7-9-12(17)20-6-5-18-13(20)11(21(23)24)15(9)8-3-1-2-4-10(8)19-14(15)22/h1-4,18H,5-6,17H2,(H,19,22)
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n/an/a 4.85E+3n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50147780
PNG
(CHEMBL3763417)
Show SMILES NC1=C(C#N)C2(C(=O)c3cccc4cccc2c34)C(=C(NCc2ccccc2)N1Cc1ccccc1)[N+]([O-])=O |c:1,t:21|
Show InChI InChI=1S/C31H23N5O3/c32-17-25-29(33)35(19-21-11-5-2-6-12-21)30(34-18-20-9-3-1-4-10-20)27(36(38)39)31(25)24-16-8-14-22-13-7-15-23(26(22)24)28(31)37/h1-16,34H,18-19,33H2
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n/an/a 5.96E+3n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50147783
PNG
(CHEMBL3763832)
Show SMILES CC1(C)CNC2=C([N+]([O-])=O)C3(C(=O)c4ccc(Br)c5c(Br)ccc3c45)C(C#N)=C(N)N2C1 |c:5,t:30|
Show InChI InChI=1S/C22H17Br2N5O3/c1-21(2)8-27-20-17(29(31)32)22(12(7-25)19(26)28(20)9-21)11-4-6-14(24)16-13(23)5-3-10(15(11)16)18(22)30/h3-6,27H,8-9,26H2,1-2H3
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n/an/a 5.98E+3n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50147774
PNG
(CHEMBL3764305)
Show SMILES [H][C@]12CC(O)CC[C@]11CCN(C)Cc3ccc(OC)c(O2)c13 |r|
Show InChI InChI=1S/C17H23NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-4,12,14,19H,5-10H2,1-2H3/t12?,14-,17-/m0/s1
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n/an/a 6.12E+3n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of BChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50147784
PNG
(CHEMBL3765098)
Show SMILES NC1=C(C#N)C2(C(=O)c3ccc(Br)c4c(Br)ccc2c34)C(=C(NCc2ccccc2)N1Cc1ccccc1)[N+]([O-])=O |c:1,t:23|
Show InChI InChI=1S/C31H21Br2N5O3/c32-23-13-11-20-25-21(12-14-24(33)26(23)25)31(28(20)39)22(15-34)29(35)37(17-19-9-5-2-6-10-19)30(27(31)38(40)41)36-16-18-7-3-1-4-8-18/h1-14,36H,16-17,35H2
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n/an/a 6.24E+3n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50147781
PNG
(CHEMBL3764065)
Show SMILES NC1=C(C#N)C2(C(=O)c3ccc(Br)c4c(Br)ccc2c34)C(=C2NCCN12)[N+]([O-])=O |c:1,t:23|
Show InChI InChI=1S/C19H11Br2N5O3/c20-11-3-1-8-13-9(2-4-12(21)14(11)13)19(16(8)27)10(7-22)17(23)25-6-5-24-18(25)15(19)26(28)29/h1-4,24H,5-6,23H2
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n/an/a 6.37E+3n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50147778
PNG
(CHEMBL3764900)
Show SMILES NC1=C(C#N)C2(C(=O)c3cccc4cccc2c34)C(=C2NCCCN12)[N+]([O-])=O |c:1,t:21|
Show InChI InChI=1S/C20H15N5O3/c21-10-14-18(22)24-9-3-8-23-19(24)16(25(27)28)20(14)13-7-2-5-11-4-1-6-12(15(11)13)17(20)26/h1-2,4-7,23H,3,8-9,22H2
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n/an/a 6.59E+3n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50147782
PNG
(CHEMBL3764488)
Show SMILES NC1=C(C#N)C2(C(=O)c3ccc(Br)c4c(Br)ccc2c34)C(=C2NCCCN12)[N+]([O-])=O |c:1,t:23|
Show InChI InChI=1S/C20H13Br2N5O3/c21-12-4-2-9-14-10(3-5-13(22)15(12)14)20(17(9)28)11(8-23)18(24)26-7-1-6-25-19(26)16(20)27(29)30/h2-5,25H,1,6-7,24H2
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n/an/a 6.71E+3n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50147777
PNG
(CHEMBL3764433)
Show SMILES NC1=C(C#N)C2(C(=O)c3cccc4cccc2c34)C(=C2NCCN12)[N+]([O-])=O |c:1,t:21|
Show InChI InChI=1S/C19H13N5O3/c20-9-13-17(21)23-8-7-22-18(23)15(24(26)27)19(13)12-6-2-4-10-3-1-5-11(14(10)12)16(19)25/h1-6,22H,7-8,21H2
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n/an/a 7.08E+3n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50147779
PNG
(CHEMBL3764714)
Show SMILES CC1(C)CNC2=C([N+]([O-])=O)C3(C(=O)c4cccc5cccc3c45)C(C#N)=C(N)N2C1 |c:5,t:28|
Show InChI InChI=1S/C22H19N5O3/c1-21(2)10-25-20-17(27(29)30)22(15(9-23)19(24)26(20)11-21)14-8-4-6-12-5-3-7-13(16(12)14)18(22)28/h3-8,25H,10-11,24H2,1-2H3
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n/an/a 7.71E+3n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50147772
PNG
(CHEMBL3763203)
Show SMILES NC1=C(C#N)C2(C(=O)Nc3ccccc23)C(=C2NCCCN12)[N+]([O-])=O |c:1,t:17|
Show InChI InChI=1S/C16H14N6O3/c17-8-10-13(18)21-7-3-6-19-14(21)12(22(24)25)16(10)9-4-1-2-5-11(9)20-15(16)23/h1-2,4-5,19H,3,6-7,18H2,(H,20,23)
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n/an/a 8.93E+3n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of BChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50147771
PNG
(CHEMBL3763778)
Show SMILES CC1(C)CNC2=C([N+]([O-])=O)C3(C(=O)Nc4ccccc34)C(C#N)=C(N)N2C1 |c:5,t:24|
Show InChI InChI=1S/C18H18N6O3/c1-17(2)8-21-15-13(24(26)27)18(11(7-19)14(20)23(15)9-17)10-5-3-4-6-12(10)22-16(18)25/h3-6,21H,8-9,20H2,1-2H3,(H,22,25)
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n/an/a 1.04E+4n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of BChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50147794
PNG
(CHEMBL3763820)
Show SMILES CC1(C)CNC2=C([N+]([O-])=O)C3(C(=O)Nc4ccc(cc34)[N+]([O-])=O)C(C#N)=C(N)N2C1 |c:5,t:27|
Show InChI InChI=1S/C18H17N7O5/c1-17(2)7-21-15-13(25(29)30)18(11(6-19)14(20)23(15)8-17)10-5-9(24(27)28)3-4-12(10)22-16(18)26/h3-5,21H,7-8,20H2,1-2H3,(H,22,26)
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n/an/a 1.19E+4n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of BChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50147768
PNG
(CHEMBL3764100)
Show SMILES Cc1ccc2NC(=O)C3(c2c1)C(C#N)=C(N)N1CCCNC1=C3[N+]([O-])=O |c:24,t:15|
Show InChI InChI=1S/C17H16N6O3/c1-9-3-4-12-10(7-9)17(16(24)21-12)11(8-18)14(19)22-6-2-5-20-15(22)13(17)23(25)26/h3-4,7,20H,2,5-6,19H2,1H3,(H,21,24)
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n/an/a 1.23E+4n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of BChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50147796
PNG
(CHEMBL3765697)
Show SMILES NC1=C(C#N)C2(C(=O)Nc3ccc(cc23)[N+]([O-])=O)C(=C2NCCCN12)[N+]([O-])=O |c:1,t:20|
Show InChI InChI=1S/C16H13N7O5/c17-7-10-13(18)21-5-1-4-19-14(21)12(23(27)28)16(10)9-6-8(22(25)26)2-3-11(9)20-15(16)24/h2-3,6,19H,1,4-5,18H2,(H,20,24)
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n/an/a 1.24E+4n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of BChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50147773
PNG
(CHEMBL3765162)
Show SMILES NC1=C(C#N)C2(C(=O)Nc3ccccc23)C(=C2NCCN12)[N+]([O-])=O |c:1,t:17|
Show InChI InChI=1S/C15H12N6O3/c16-7-9-12(17)20-6-5-18-13(20)11(21(23)24)15(9)8-3-1-2-4-10(8)19-14(15)22/h1-4,18H,5-6,17H2,(H,19,22)
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n/an/a 1.35E+4n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of BChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50147882
PNG
(CHEMBL3763482)
Show SMILES Cc1ccc2NC(=O)C3(c2c1)C(C#N)=C(N)N(Cc1ccccc1)C(NCc1ccccc1)=C3[N+]([O-])=O |c:36,t:15|
Show InChI InChI=1S/C28H24N6O3/c1-18-12-13-23-21(14-18)28(27(35)32-23)22(15-29)25(30)33(17-20-10-6-3-7-11-20)26(24(28)34(36)37)31-16-19-8-4-2-5-9-19/h2-14,31H,16-17,30H2,1H3,(H,32,35)
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n/an/a 1.35E+4n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of BChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50147827
PNG
(CHEMBL3765569)
Show SMILES NC1=C(C#N)C2(C(=O)Nc3ccc(cc23)[N+]([O-])=O)C(=C2NCCN12)[N+]([O-])=O |c:1,t:20|
Show InChI InChI=1S/C15H11N7O5/c16-6-9-12(17)20-4-3-18-13(20)11(22(26)27)15(9)8-5-7(21(24)25)1-2-10(8)19-14(15)23/h1-2,5,18H,3-4,17H2,(H,19,23)
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n/an/a 1.41E+4n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of BChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50147885
PNG
(CHEMBL3765093)
Show SMILES Cc1ccc2NC(=O)C3(c2c1)C(C#N)=C(N)N1CC(C)(C)CNC1=C3[N+]([O-])=O |c:26,t:15|
Show InChI InChI=1S/C19H20N6O3/c1-10-4-5-13-11(6-10)19(17(26)23-13)12(7-20)15(21)24-9-18(2,3)8-22-16(24)14(19)25(27)28/h4-6,22H,8-9,21H2,1-3H3,(H,23,26)
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n/an/a 1.47E+4n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of BChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50147785
PNG
(CHEMBL3764376)
Show SMILES NC1=C(C#N)C2(C(=O)Nc3ccc(F)cc23)C(=C2NCCCN12)[N+]([O-])=O |c:1,t:18|
Show InChI InChI=1S/C16H13FN6O3/c17-8-2-3-11-9(6-8)16(15(24)21-11)10(7-18)13(19)22-5-1-4-20-14(22)12(16)23(25)26/h2-3,6,20H,1,4-5,19H2,(H,21,24)
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n/an/a 1.47E+4n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of BChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50147787
PNG
(CHEMBL3765476)
Show SMILES NC1=C(C#N)C2(C(=O)Nc3ccc(cc23)[N+]([O-])=O)C(=C(NCc2ccccc2)N1Cc1ccccc1)[N+]([O-])=O |c:1,t:20|
Show InChI InChI=1S/C27H21N7O5/c28-14-21-24(29)32(16-18-9-5-2-6-10-18)25(30-15-17-7-3-1-4-8-17)23(34(38)39)27(21)20-13-19(33(36)37)11-12-22(20)31-26(27)35/h1-13,30H,15-16,29H2,(H,31,35)
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n/an/a 1.50E+4n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of BChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50147776
PNG
(CHEMBL3763973)
Show SMILES NC1=C(C#N)C2(C(=O)Nc3ccc(F)cc23)C(=C(NCc2ccccc2)N1Cc1ccccc1)[N+]([O-])=O |c:1,t:18|
Show InChI InChI=1S/C27H21FN6O3/c28-19-11-12-22-20(13-19)27(26(35)32-22)21(14-29)24(30)33(16-18-9-5-2-6-10-18)25(23(27)34(36)37)31-15-17-7-3-1-4-8-17/h1-13,31H,15-16,30H2,(H,32,35)
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n/an/a 1.51E+4n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of BChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50147770
PNG
(CHEMBL3765496)
Show SMILES NC1=C(C#N)C2(C(=O)Nc3ccccc23)C(=C(NCc2ccccc2)N1Cc1ccccc1)[N+]([O-])=O |c:1,t:17|
Show InChI InChI=1S/C27H22N6O3/c28-15-21-24(29)32(17-19-11-5-2-6-12-19)25(30-16-18-9-3-1-4-10-18)23(33(35)36)27(21)20-13-7-8-14-22(20)31-26(27)34/h1-14,30H,16-17,29H2,(H,31,34)
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n/an/a 1.53E+4n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of BChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50147775
PNG
(CHEMBL3763232)
Show SMILES CC1(C)CNC2=C([N+]([O-])=O)C3(C(=O)Nc4ccc(F)cc34)C(C#N)=C(N)N2C1 |c:5,t:25|
Show InChI InChI=1S/C18H17FN6O3/c1-17(2)7-22-15-13(25(27)28)18(11(6-20)14(21)24(15)8-17)10-5-9(19)3-4-12(10)23-16(18)26/h3-5,22H,7-8,21H2,1-2H3,(H,23,26)
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n/an/a 1.59E+4n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of BChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50147769
PNG
(CHEMBL3764679)
Show SMILES Cc1ccc2NC(=O)C3(c2c1)C(C#N)=C(N)N1CCNC1=C3[N+]([O-])=O |c:23,t:15|
Show InChI InChI=1S/C16H14N6O3/c1-8-2-3-11-9(6-8)16(15(23)20-11)10(7-17)13(18)21-5-4-19-14(21)12(16)22(24)25/h2-3,6,19H,4-5,18H2,1H3,(H,20,23)
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n/an/a 1.63E+4n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of BChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50147786
PNG
(CHEMBL3763609)
Show SMILES NC1=C(C#N)C2(C(=O)Nc3ccc(F)cc23)C(=C2NCCN12)[N+]([O-])=O |c:1,t:18|
Show InChI InChI=1S/C15H11FN6O3/c16-7-1-2-10-8(5-7)15(14(23)20-10)9(6-17)12(18)21-4-3-19-13(21)11(15)22(24)25/h1-2,5,19H,3-4,18H2,(H,20,23)
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n/an/a 1.68E+4n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of BChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50147777
PNG
(CHEMBL3764433)
Show SMILES NC1=C(C#N)C2(C(=O)c3cccc4cccc2c34)C(=C2NCCN12)[N+]([O-])=O |c:1,t:21|
Show InChI InChI=1S/C19H13N5O3/c20-9-13-17(21)23-8-7-22-18(23)15(24(26)27)19(13)12-6-2-4-10-3-1-5-11(14(10)12)16(19)25/h1-6,22H,7-8,21H2
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n/an/a 2.38E+4n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of BChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50147783
PNG
(CHEMBL3763832)
Show SMILES CC1(C)CNC2=C([N+]([O-])=O)C3(C(=O)c4ccc(Br)c5c(Br)ccc3c45)C(C#N)=C(N)N2C1 |c:5,t:30|
Show InChI InChI=1S/C22H17Br2N5O3/c1-21(2)8-27-20-17(29(31)32)22(12(7-25)19(26)28(20)9-21)11-4-6-14(24)16-13(23)5-3-10(15(11)16)18(22)30/h3-6,27H,8-9,26H2,1-2H3
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n/an/a 2.38E+4n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of BChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50147780
PNG
(CHEMBL3763417)
Show SMILES NC1=C(C#N)C2(C(=O)c3cccc4cccc2c34)C(=C(NCc2ccccc2)N1Cc1ccccc1)[N+]([O-])=O |c:1,t:21|
Show InChI InChI=1S/C31H23N5O3/c32-17-25-29(33)35(19-21-11-5-2-6-12-21)30(34-18-20-9-3-1-4-10-20)27(36(38)39)31(25)24-16-8-14-22-13-7-15-23(26(22)24)28(31)37/h1-16,34H,18-19,33H2
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n/an/a 2.38E+4n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of BChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50147782
PNG
(CHEMBL3764488)
Show SMILES NC1=C(C#N)C2(C(=O)c3ccc(Br)c4c(Br)ccc2c34)C(=C2NCCCN12)[N+]([O-])=O |c:1,t:23|
Show InChI InChI=1S/C20H13Br2N5O3/c21-12-4-2-9-14-10(3-5-13(22)15(12)14)20(17(9)28)11(8-23)18(24)26-7-1-6-25-19(26)16(20)27(29)30/h2-5,25H,1,6-7,24H2
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n/an/a 2.47E+4n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of BChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50147779
PNG
(CHEMBL3764714)
Show SMILES CC1(C)CNC2=C([N+]([O-])=O)C3(C(=O)c4cccc5cccc3c45)C(C#N)=C(N)N2C1 |c:5,t:28|
Show InChI InChI=1S/C22H19N5O3/c1-21(2)10-25-20-17(27(29)30)22(15(9-23)19(24)26(20)11-21)14-8-4-6-12-5-3-7-13(16(12)14)18(22)28/h3-8,25H,10-11,24H2,1-2H3
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n/an/a 2.54E+4n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of BChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50147781
PNG
(CHEMBL3764065)
Show SMILES NC1=C(C#N)C2(C(=O)c3ccc(Br)c4c(Br)ccc2c34)C(=C2NCCN12)[N+]([O-])=O |c:1,t:23|
Show InChI InChI=1S/C19H11Br2N5O3/c20-11-3-1-8-13-9(2-4-12(21)14(11)13)19(16(8)27)10(7-22)17(23)25-6-5-24-18(25)15(19)26(28)29/h1-4,24H,5-6,23H2
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n/an/a 2.60E+4n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of BChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50147778
PNG
(CHEMBL3764900)
Show SMILES NC1=C(C#N)C2(C(=O)c3cccc4cccc2c34)C(=C2NCCCN12)[N+]([O-])=O |c:1,t:21|
Show InChI InChI=1S/C20H15N5O3/c21-10-14-18(22)24-9-3-8-23-19(24)16(25(27)28)20(14)13-7-2-5-11-4-1-6-12(15(11)13)17(20)26/h1-2,4-7,23H,3,8-9,22H2
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n/an/a 2.61E+4n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of BChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50147784
PNG
(CHEMBL3765098)
Show SMILES NC1=C(C#N)C2(C(=O)c3ccc(Br)c4c(Br)ccc2c34)C(=C(NCc2ccccc2)N1Cc1ccccc1)[N+]([O-])=O |c:1,t:23|
Show InChI InChI=1S/C31H21Br2N5O3/c32-23-13-11-20-25-21(12-14-24(33)26(23)25)31(28(20)39)22(15-34)29(35)37(17-19-9-5-2-6-10-19)30(27(31)38(40)41)36-16-18-7-3-1-4-8-18/h1-14,36H,16-17,35H2
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n/an/a 2.66E+4n/an/an/an/an/an/a



Persian Gulf University

Curated by ChEMBL


Assay Description
Inhibition of BChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by ad...

Bioorg Med Chem 24: 1408-17 (2016)


Article DOI: 10.1016/j.bmc.2016.02.019
BindingDB Entry DOI: 10.7270/Q2028TDN
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%