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Compile Data Set for Download or QSAR

Found 292 hits with Last Name = 'sommerwerk' and Initial = 's'   
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
Cholinesterase


(Equus caballus (Horse))		BDBM50210778
PNG
(CHEMBL3922793)
Show SMILES CC(C)(C)c1ccc(NC(=N)NC(=N)N2CCN(CC2)C(=N)NC(=N)Nc2ccc(cc2)C(C)(C)C)cc1
Show InChI InChI=1S/C28H42N10/c1-27(2,3)19-7-11-21(12-8-19)33-23(29)35-25(31)37-15-17-38(18-16-37)26(32)36-24(30)34-22-13-9-20(10-14-22)28(4,5)6/h7-14H,15-18H2,1-6H3,(H4,29,31,33,35)(H4,30,32,34,36)
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 120n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of equine serum butyrylcholinesterase in presence of varying butyrylthiocholine iodide substrate level preincubated for 20 min...

Eur J Med Chem 125: 430-434 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.051
BindingDB Entry DOI: 10.7270/Q2RJ4MG6
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Bos taurus)		BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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 137n/an/an/an/an/an/an/an/a



Martin-Luther-Universit£t Halle-Wittenberg

Curated by ChEMBL


Assay Description
Inhibition of bovine erythrocyte carbonic anhydrase 2 using 4-nitrophenyl acetate substrate by photometric assay

Eur J Med Chem 86: 95-102 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.051
BindingDB Entry DOI: 10.7270/Q2R78GWB
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50210771
PNG
(CHEMBL3941312)
Show SMILES Ic1cccc(NC(=N)NC(=N)N2CCN(CC2)C(=N)NC(=N)Nc2cccc(I)c2)c1
Show InChI InChI=1S/C20H24I2N10/c21-13-3-1-5-15(11-13)27-17(23)29-19(25)31-7-9-32(10-8-31)20(26)30-18(24)28-16-6-2-4-14(22)12-16/h1-6,11-12H,7-10H2,(H4,23,25,27,29)(H4,24,26,28,30)
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 210n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of equine serum butyrylcholinesterase in presence of varying butyrylthiocholine iodide substrate level preincubated for 20 min...

Eur J Med Chem 125: 430-434 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.051
BindingDB Entry DOI: 10.7270/Q2RJ4MG6
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50210781
PNG
(CHEMBL3921743)
Show SMILES Brc1cccc(NC(=N)NC(=N)N2CCN(CC2)C(=N)NC(=N)Nc2cccc(Br)c2)c1
Show InChI InChI=1S/C20H24Br2N10/c21-13-3-1-5-15(11-13)27-17(23)29-19(25)31-7-9-32(10-8-31)20(26)30-18(24)28-16-6-2-4-14(22)12-16/h1-6,11-12H,7-10H2,(H4,23,25,27,29)(H4,24,26,28,30)
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 230n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of equine serum butyrylcholinesterase in presence of varying butyrylthiocholine iodide substrate level preincubated for 20 min...

Eur J Med Chem 125: 430-434 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.051
BindingDB Entry DOI: 10.7270/Q2RJ4MG6
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Bos taurus)		BDBM50058822
PNG
(CHEMBL3325725)
Show SMILES [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](OS(N)(=O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)OC |r,t:15|
Show InChI InChI=1S/C31H51NO5S/c1-26(2)15-17-31(25(33)36-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(37-38(32,34)35)27(3,4)22(28)11-14-30(23,29)7/h9,21-24H,10-19H2,1-8H3,(H2,32,34,35)/t21-,22-,23+,24-,28-,29+,30+,31-/m0/s1
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 308n/an/an/an/an/an/an/an/a



Martin-Luther-Universit£t Halle-Wittenberg

Curated by ChEMBL


Assay Description
Inhibition of bovine erythrocyte carbonic anhydrase 2 using 4-nitrophenyl acetate substrate by photometric assay

Eur J Med Chem 86: 95-102 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.051
BindingDB Entry DOI: 10.7270/Q2R78GWB
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50210782
PNG
(CHEMBL3905115)
Show SMILES Ic1ccc(NC(=N)NC(=N)N2CCN(CC2)C(=N)NC(=N)Nc2ccc(I)cc2)cc1
Show InChI InChI=1S/C20H24I2N10/c21-13-1-5-15(6-2-13)27-17(23)29-19(25)31-9-11-32(12-10-31)20(26)30-18(24)28-16-7-3-14(22)4-8-16/h1-8H,9-12H2,(H4,23,25,27,29)(H4,24,26,28,30)
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 310n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of equine serum butyrylcholinesterase in presence of varying butyrylthiocholine iodide substrate level preincubated for 20 min...

Eur J Med Chem 125: 430-434 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.051
BindingDB Entry DOI: 10.7270/Q2RJ4MG6
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50210773
PNG
(CHEMBL3968731)
Show SMILES Clc1ccc(NC(=N)NC(=N)N2CCN(CC2)C(=N)NC(=N)Nc2ccc(Cl)cc2Cl)c(Cl)c1
Show InChI InChI=1S/C20H22Cl4N10/c21-11-1-3-15(13(23)9-11)29-17(25)31-19(27)33-5-7-34(8-6-33)20(28)32-18(26)30-16-4-2-12(22)10-14(16)24/h1-4,9-10H,5-8H2,(H4,25,27,29,31)(H4,26,28,30,32)
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 410n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of equine serum butyrylcholinesterase in presence of varying butyrylthiocholine iodide substrate level preincubated for 20 min...

Eur J Med Chem 125: 430-434 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.051
BindingDB Entry DOI: 10.7270/Q2RJ4MG6
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50210779
PNG
(CHEMBL3950513)
Show SMILES Cc1ccc(NC(=N)NC(=N)N2CCN(CC2)C(=N)NC(=N)Nc2ccc(C)cc2)cc1
Show InChI InChI=1S/C22H30N10/c1-15-3-7-17(8-4-15)27-19(23)29-21(25)31-11-13-32(14-12-31)22(26)30-20(24)28-18-9-5-16(2)6-10-18/h3-10H,11-14H2,1-2H3,(H4,23,25,27,29)(H4,24,26,28,30)
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 450n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of equine serum butyrylcholinesterase in presence of varying butyrylthiocholine iodide substrate level preincubated for 20 min...

Eur J Med Chem 125: 430-434 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.051
BindingDB Entry DOI: 10.7270/Q2RJ4MG6
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50210772
PNG
(CHEMBL3916022)
Show SMILES [O-][N+](=O)c1ccc(NC(=N)NC(=N)N2CCN(CC2)C(=N)NC(=N)Nc2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C20H24N12O4/c21-17(25-13-1-5-15(6-2-13)31(33)34)27-19(23)29-9-11-30(12-10-29)20(24)28-18(22)26-14-3-7-16(8-4-14)32(35)36/h1-8H,9-12H2,(H4,21,23,25,27)(H4,22,24,26,28)
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 520n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of Electrophorus electricus acetylcholinesterase in presence of varying acetylthiocholine iodide substrate level preincubated ...

Eur J Med Chem 125: 430-434 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.051
BindingDB Entry DOI: 10.7270/Q2RJ4MG6
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM10404
PNG
((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...)
Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12|
Show InChI InChI=1S/C17H21NO3/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/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1
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 540n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of Electrophorus electricus acetylcholinesterase in presence of varying acetylthiocholine iodide substrate level preincubated ...

Eur J Med Chem 125: 430-434 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.051
BindingDB Entry DOI: 10.7270/Q2RJ4MG6
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM10404
PNG
((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...)
Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12|
Show InChI InChI=1S/C17H21NO3/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/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1
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 540n/an/an/an/an/an/an/an/a



Martin-Luther-Universit£t Halle-Wittenberg

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by E...

Eur J Med Chem 103: 438-45 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.007
BindingDB Entry DOI: 10.7270/Q2WS8W46
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM10404
PNG
((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...)
Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12|
Show InChI InChI=1S/C17H21NO3/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/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1
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 540n/an/an/an/an/an/an/an/a



Martin-Luther-Universit£t Halle-Wittenberg

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellm...

Bioorg Med Chem 22: 3370-8 (2014)


Article DOI: 10.1016/j.bmc.2014.04.046
BindingDB Entry DOI: 10.7270/Q26Q1ZTF
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50210170
PNG
(CHEMBL3894580)
Show SMILES Brc1ccc(NC(=N)NC(=N)N2CCN(CC2)C(=N)NC(=N)Nc2ccc(Br)cc2)cc1
Show InChI InChI=1S/C20H24Br2N10/c21-13-1-5-15(6-2-13)27-17(23)29-19(25)31-9-11-32(12-10-31)20(26)30-18(24)28-16-7-3-14(22)4-8-16/h1-8H,9-12H2,(H4,23,25,27,29)(H4,24,26,28,30)
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 610n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of equine serum butyrylcholinesterase in presence of varying butyrylthiocholine iodide substrate level preincubated for 20 min...

Eur J Med Chem 125: 430-434 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.051
BindingDB Entry DOI: 10.7270/Q2RJ4MG6
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50210775
PNG
(Picloxydine)
Show SMILES Clc1ccc(NC(=N)NC(=N)N2CCN(CC2)C(=N)NC(=N)Nc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C20H24Cl2N10/c21-13-1-5-15(6-2-13)27-17(23)29-19(25)31-9-11-32(12-10-31)20(26)30-18(24)28-16-7-3-14(22)4-8-16/h1-8H,9-12H2,(H4,23,25,27,29)(H4,24,26,28,30)
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 620n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of equine serum butyrylcholinesterase in presence of varying butyrylthiocholine iodide substrate level preincubated for 20 min...

Eur J Med Chem 125: 430-434 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.051
BindingDB Entry DOI: 10.7270/Q2RJ4MG6
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50210787
PNG
(CHEMBL3957684)
Show SMILES Clc1cccc(NC(=N)NC(=N)N2CCN(CC2)C(=N)NC(=N)Nc2cccc(Cl)c2)c1
Show InChI InChI=1S/C20H24Cl2N10/c21-13-3-1-5-15(11-13)27-17(23)29-19(25)31-7-9-32(10-8-31)20(26)30-18(24)28-16-6-2-4-14(22)12-16/h1-6,11-12H,7-10H2,(H4,23,25,27,29)(H4,24,26,28,30)
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 740n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of equine serum butyrylcholinesterase in presence of varying butyrylthiocholine iodide substrate level preincubated for 20 min...

Eur J Med Chem 125: 430-434 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.051
BindingDB Entry DOI: 10.7270/Q2RJ4MG6
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50210769
PNG
(CHEMBL3963893)
Show SMILES N=C(NC(=N)N1CCN(CC1)C(=N)NC(=N)Nc1ccccc1)Nc1ccccc1
Show InChI InChI=1S/C20H26N10/c21-17(25-15-7-3-1-4-8-15)27-19(23)29-11-13-30(14-12-29)20(24)28-18(22)26-16-9-5-2-6-10-16/h1-10H,11-14H2,(H4,21,23,25,27)(H4,22,24,26,28)
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 950n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of equine serum butyrylcholinesterase in presence of varying butyrylthiocholine iodide substrate level preincubated for 20 min...

Eur J Med Chem 125: 430-434 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.051
BindingDB Entry DOI: 10.7270/Q2RJ4MG6
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Bos taurus)		BDBM50058823
PNG
(CHEMBL3325726)
Show SMILES [H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34C)C(=O)OC)[C@@]1(C)CC[C@H](OS(N)(=O)=O)C2(C)C |r,t:9|
Show InChI InChI=1S/C31H51NO5S/c1-19-11-16-31(26(33)36-8)18-17-29(6)21(25(31)20(19)2)9-10-23-28(5)14-13-24(37-38(32,34)35)27(3,4)22(28)12-15-30(23,29)7/h9,19-20,22-25H,10-18H2,1-8H3,(H2,32,34,35)/t19-,20+,22+,23-,24+,25+,28+,29-,30-,31+/m1/s1
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 1.11E+3n/an/an/an/an/an/an/an/a



Martin-Luther-Universit£t Halle-Wittenberg

Curated by ChEMBL


Assay Description
Inhibition of bovine erythrocyte carbonic anhydrase 2 using 4-nitrophenyl acetate substrate by photometric assay

Eur J Med Chem 86: 95-102 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.051
BindingDB Entry DOI: 10.7270/Q2R78GWB
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50210780
PNG
(CHEMBL3949066)
Show SMILES Fc1ccc(NC(=N)NC(=N)N2CCN(CC2)C(=N)NC(=N)Nc2ccc(F)cc2)cc1
Show InChI InChI=1S/C20H24F2N10/c21-13-1-5-15(6-2-13)27-17(23)29-19(25)31-9-11-32(12-10-31)20(26)30-18(24)28-16-7-3-14(22)4-8-16/h1-8H,9-12H2,(H4,23,25,27,29)(H4,24,26,28,30)
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 1.18E+3n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of equine serum butyrylcholinesterase in presence of varying butyrylthiocholine iodide substrate level preincubated for 20 min...

Eur J Med Chem 125: 430-434 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.051
BindingDB Entry DOI: 10.7270/Q2RJ4MG6
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50210770
PNG
(CHEMBL3897572)
Show SMILES Brc1ccccc1NC(=N)NC(=N)N1CCN(CC1)C(=N)NC(=N)Nc1ccccc1Br
Show InChI InChI=1S/C20H24Br2N10/c21-13-5-1-3-7-15(13)27-17(23)29-19(25)31-9-11-32(12-10-31)20(26)30-18(24)28-16-8-4-2-6-14(16)22/h1-8H,9-12H2,(H4,23,25,27,29)(H4,24,26,28,30)
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 1.25E+3n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of equine serum butyrylcholinesterase in presence of varying butyrylthiocholine iodide substrate level preincubated for 20 min...

Eur J Med Chem 125: 430-434 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.051
BindingDB Entry DOI: 10.7270/Q2RJ4MG6
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Bos taurus)		BDBM50058829
PNG
(CHEMBL3325867)
Show SMILES [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@@H](O)[C@H](OS(N)(=O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)OC |r,t:15|
Show InChI InChI=1S/C31H51NO6S/c1-26(2)13-15-31(25(34)37-8)16-14-29(6)19(20(31)17-26)9-10-23-28(5)18-21(33)24(38-39(32,35)36)27(3,4)22(28)11-12-30(23,29)7/h9,20-24,33H,10-18H2,1-8H3,(H2,32,35,36)/t20-,21+,22-,23+,24-,28-,29+,30+,31-/m0/s1
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 1.41E+3n/an/an/an/an/an/an/an/a



Martin-Luther-Universit£t Halle-Wittenberg

Curated by ChEMBL


Assay Description
Inhibition of bovine erythrocyte carbonic anhydrase 2 using 4-nitrophenyl acetate substrate by photometric assay

Eur J Med Chem 86: 95-102 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.051
BindingDB Entry DOI: 10.7270/Q2R78GWB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50210778
PNG
(CHEMBL3922793)
Show SMILES CC(C)(C)c1ccc(NC(=N)NC(=N)N2CCN(CC2)C(=N)NC(=N)Nc2ccc(cc2)C(C)(C)C)cc1
Show InChI InChI=1S/C28H42N10/c1-27(2,3)19-7-11-21(12-8-19)33-23(29)35-25(31)37-15-17-38(18-16-37)26(32)36-24(30)34-22-13-9-20(10-14-22)28(4,5)6/h7-14H,15-18H2,1-6H3,(H4,29,31,33,35)(H4,30,32,34,36)
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 1.41E+3n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of Electrophorus electricus acetylcholinesterase in presence of varying acetylthiocholine iodide substrate level preincubated ...

Eur J Med Chem 125: 430-434 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.051
BindingDB Entry DOI: 10.7270/Q2RJ4MG6
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Bos taurus)		BDBM50058830
PNG
(CHEMBL3325868)
Show SMILES [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](OS(N)(=O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)OC |r,t:15|
Show InChI InChI=1S/C31H49NO6S/c1-26(2)13-15-31(25(34)37-8)16-14-29(6)19(20(31)18-26)17-21(33)24-28(5)11-10-23(38-39(32,35)36)27(3,4)22(28)9-12-30(24,29)7/h17,20,22-24H,9-16,18H2,1-8H3,(H2,32,35,36)/t20-,22-,23-,24+,28-,29+,30+,31-/m0/s1
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 1.49E+3n/an/an/an/an/an/an/an/a



Martin-Luther-Universit£t Halle-Wittenberg

Curated by ChEMBL


Assay Description
Inhibition of bovine erythrocyte carbonic anhydrase 2 using 4-nitrophenyl acetate substrate by photometric assay

Eur J Med Chem 86: 95-102 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.051
BindingDB Entry DOI: 10.7270/Q2R78GWB
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Bos taurus)		BDBM50058825
PNG
(CHEMBL3325728)
Show SMILES [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](OS(N)(=O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)OC |r,t:15|
Show InChI InChI=1S/C31H49NO6S/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)38-39(32,35)36)21(33)17-19-20-18-28(4,25(34)37-8)14-13-27(20,3)15-16-30(19,31)6/h17,20,22-24H,9-16,18H2,1-8H3,(H2,32,35,36)/t20-,22-,23-,24+,27+,28-,29-,30+,31+/m0/s1
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 1.51E+3n/an/an/an/an/an/an/an/a



Martin-Luther-Universit£t Halle-Wittenberg

Curated by ChEMBL


Assay Description
Inhibition of bovine erythrocyte carbonic anhydrase 2 using 4-nitrophenyl acetate substrate by photometric assay

Eur J Med Chem 86: 95-102 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.051
BindingDB Entry DOI: 10.7270/Q2R78GWB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50210784
PNG
(CHEMBL3913329)
Show SMILES Ic1ccccc1NC(=N)NC(=N)N1CCN(CC1)C(=N)NC(=N)Nc1ccccc1I
Show InChI InChI=1S/C20H24I2N10/c21-13-5-1-3-7-15(13)27-17(23)29-19(25)31-9-11-32(12-10-31)20(26)30-18(24)28-16-8-4-2-6-14(16)22/h1-8H,9-12H2,(H4,23,25,27,29)(H4,24,26,28,30)
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 1.56E+3n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of Electrophorus electricus acetylcholinesterase in presence of varying acetylthiocholine iodide substrate level preincubated ...

Eur J Med Chem 125: 430-434 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.051
BindingDB Entry DOI: 10.7270/Q2RJ4MG6
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50151916
PNG
(CHEMBL3086609)
Show SMILES [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@@H](O)[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)OCCCCCl |r,t:15|
Show InChI InChI=1S/C34H55ClO4/c1-29(2)14-16-34(28(38)39-19-9-8-18-35)17-15-32(6)22(23(34)20-29)10-11-26-31(5)21-24(36)27(37)30(3,4)25(31)12-13-33(26,32)7/h10,23-27,36-37H,8-9,11-21H2,1-7H3/t23-,24+,25-,26+,27-,31-,32+,33+,34-/m0/s1
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 1.68E+3n/an/an/an/an/an/an/an/a



Martin-Luther-Universit£t Halle-Wittenberg

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by E...

Eur J Med Chem 103: 438-45 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.007
BindingDB Entry DOI: 10.7270/Q2WS8W46
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50210786
PNG
(CHEMBL3924020)
Show SMILES Fc1cccc(NC(=N)NC(=N)N2CCN(CC2)C(=N)NC(=N)Nc2cccc(F)c2)c1
Show InChI InChI=1S/C20H24F2N10/c21-13-3-1-5-15(11-13)27-17(23)29-19(25)31-7-9-32(10-8-31)20(26)30-18(24)28-16-6-2-4-14(22)12-16/h1-6,11-12H,7-10H2,(H4,23,25,27,29)(H4,24,26,28,30)
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 1.70E+3n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of equine serum butyrylcholinesterase in presence of varying butyrylthiocholine iodide substrate level preincubated for 20 min...

Eur J Med Chem 125: 430-434 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.051
BindingDB Entry DOI: 10.7270/Q2RJ4MG6
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Bos taurus)		BDBM50058827
PNG
(CHEMBL3325865)
Show SMILES [H][C@]12[C@@H](CC[C@@]1(CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC[C@H](OS(N)(=O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)OC)C(C)=O |r|
Show InChI InChI=1S/C30H49NO6S/c1-18(32)19-10-15-30(25(33)36-7)17-16-28(5)20(24(19)30)8-9-22-27(4)13-12-23(37-38(31,34)35)26(2,3)21(27)11-14-29(22,28)6/h19-24H,8-17H2,1-7H3,(H2,31,34,35)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1
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 1.74E+3n/an/an/an/an/an/an/an/a



Martin-Luther-Universit£t Halle-Wittenberg

Curated by ChEMBL


Assay Description
Inhibition of bovine erythrocyte carbonic anhydrase 2 using 4-nitrophenyl acetate substrate by photometric assay

Eur J Med Chem 86: 95-102 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.051
BindingDB Entry DOI: 10.7270/Q2R78GWB
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50210783
PNG
(CHEMBL3940753)
Show SMILES COc1ccc(NC(=N)NC(=N)N2CCN(CC2)C(=N)NC(=N)Nc2ccc(OC)cc2)cc1
Show InChI InChI=1S/C22H30N10O2/c1-33-17-7-3-15(4-8-17)27-19(23)29-21(25)31-11-13-32(14-12-31)22(26)30-20(24)28-16-5-9-18(34-2)10-6-16/h3-10H,11-14H2,1-2H3,(H4,23,25,27,29)(H4,24,26,28,30)
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 1.78E+3n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of equine serum butyrylcholinesterase in presence of varying butyrylthiocholine iodide substrate level preincubated for 20 min...

Eur J Med Chem 125: 430-434 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.051
BindingDB Entry DOI: 10.7270/Q2RJ4MG6
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50210171
PNG
(CHEMBL3978195)
Show SMILES Clc1ccccc1NC(=N)NC(=N)N1CCN(CC1)C(=N)NC(=N)Nc1ccccc1Cl
Show InChI InChI=1S/C20H24Cl2N10/c21-13-5-1-3-7-15(13)27-17(23)29-19(25)31-9-11-32(12-10-31)20(26)30-18(24)28-16-8-4-2-6-14(16)22/h1-8H,9-12H2,(H4,23,25,27,29)(H4,24,26,28,30)
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 1.85E+3n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of equine serum butyrylcholinesterase in presence of varying butyrylthiocholine iodide substrate level preincubated for 20 min...

Eur J Med Chem 125: 430-434 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.051
BindingDB Entry DOI: 10.7270/Q2RJ4MG6
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50210784
PNG
(CHEMBL3913329)
Show SMILES Ic1ccccc1NC(=N)NC(=N)N1CCN(CC1)C(=N)NC(=N)Nc1ccccc1I
Show InChI InChI=1S/C20H24I2N10/c21-13-5-1-3-7-15(13)27-17(23)29-19(25)31-9-11-32(12-10-31)20(26)30-18(24)28-16-8-4-2-6-14(16)22/h1-8H,9-12H2,(H4,23,25,27,29)(H4,24,26,28,30)
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 1.96E+3n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of equine serum butyrylcholinesterase in presence of varying butyrylthiocholine iodide substrate level preincubated for 20 min...

Eur J Med Chem 125: 430-434 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.051
BindingDB Entry DOI: 10.7270/Q2RJ4MG6
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50019357
PNG
(CHEMBL3289710)
Show SMILES [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](OC(=O)[C@H](Cc4ccccc4)NC(=O)OC(C)(C)C)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)OCC |r,t:15|
Show InChI InChI=1S/C46H67NO7/c1-12-52-38(50)43(8)23-22-42(7)24-25-45(10)30(31(42)28-43)27-33(48)36-44(9)20-19-35(41(5,6)34(44)18-21-46(36,45)11)53-37(49)32(26-29-16-14-13-15-17-29)47-39(51)54-40(2,3)4/h13-17,27,31-32,34-36H,12,18-26,28H2,1-11H3,(H,47,51)/t31-,32-,34-,35-,36+,42+,43-,44-,45+,46+/m0/s1
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>2.00E+3n/an/an/an/an/an/an/an/a



Martin-Luther-Universit£t Halle-Wittenberg

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method

Bioorg Med Chem 22: 3370-8 (2014)


Article DOI: 10.1016/j.bmc.2014.04.046
BindingDB Entry DOI: 10.7270/Q26Q1ZTF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50019357
PNG
(CHEMBL3289710)
Show SMILES [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](OC(=O)[C@H](Cc4ccccc4)NC(=O)OC(C)(C)C)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)OCC |r,t:15|
Show InChI InChI=1S/C46H67NO7/c1-12-52-38(50)43(8)23-22-42(7)24-25-45(10)30(31(42)28-43)27-33(48)36-44(9)20-19-35(41(5,6)34(44)18-21-46(36,45)11)53-37(49)32(26-29-16-14-13-15-17-29)47-39(51)54-40(2,3)4/h13-17,27,31-32,34-36H,12,18-26,28H2,1-11H3,(H,47,51)/t31-,32-,34-,35-,36+,42+,43-,44-,45+,46+/m0/s1
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>2.00E+3n/an/an/an/an/an/an/an/a



Martin-Luther-Universit£t Halle-Wittenberg

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellm...

Bioorg Med Chem 22: 3370-8 (2014)


Article DOI: 10.1016/j.bmc.2014.04.046
BindingDB Entry DOI: 10.7270/Q26Q1ZTF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50155916
PNG
(CHEMBL3781995)
Show SMILES [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@@H](O)[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)OCc1ccc(Cl)cc1Cl |r,t:15|
Show InChI InChI=1S/C37H52Cl2O4/c1-32(2)14-16-37(31(42)43-21-22-8-9-23(38)18-26(22)39)17-15-35(6)24(25(37)19-32)10-11-29-34(5)20-27(40)30(41)33(3,4)28(34)12-13-36(29,35)7/h8-10,18,25,27-30,40-41H,11-17,19-21H2,1-7H3/t25-,27+,28-,29+,30-,34-,35+,36+,37-/m0/s1
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 2.03E+3n/an/an/an/an/an/an/an/a



Martin-Luther-Universit£t Halle-Wittenberg

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by E...

Eur J Med Chem 103: 438-45 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.007
BindingDB Entry DOI: 10.7270/Q2WS8W46
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM10404
PNG
((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...)
Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12|
Show InChI InChI=1S/C17H21NO3/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/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1
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 2.07E+3n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of equine serum butyrylcholinesterase in presence of varying butyrylthiocholine iodide substrate level preincubated for 20 min...

Eur J Med Chem 125: 430-434 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.051
BindingDB Entry DOI: 10.7270/Q2RJ4MG6
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Bos taurus)		BDBM50058824
PNG
(CHEMBL3325727)
Show SMILES [H][C@]12[C@@H](CC[C@@]1(CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC[C@H](OS(N)(=O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)OC)C(C)=C |r|
Show InChI InChI=1S/C31H51NO5S/c1-19(2)20-11-16-31(26(33)36-8)18-17-29(6)21(25(20)31)9-10-23-28(5)14-13-24(37-38(32,34)35)27(3,4)22(28)12-15-30(23,29)7/h20-25H,1,9-18H2,2-8H3,(H2,32,34,35)/t20-,21+,22-,23+,24-,25+,28-,29+,30+,31-/m0/s1
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 2.16E+3n/an/an/an/an/an/an/an/a



Martin-Luther-Universit£t Halle-Wittenberg

Curated by ChEMBL


Assay Description
Inhibition of bovine erythrocyte carbonic anhydrase 2 using 4-nitrophenyl acetate substrate by photometric assay

Eur J Med Chem 86: 95-102 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.051
BindingDB Entry DOI: 10.7270/Q2R78GWB
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50210782
PNG
(CHEMBL3905115)
Show SMILES Ic1ccc(NC(=N)NC(=N)N2CCN(CC2)C(=N)NC(=N)Nc2ccc(I)cc2)cc1
Show InChI InChI=1S/C20H24I2N10/c21-13-1-5-15(6-2-13)27-17(23)29-19(25)31-9-11-32(12-10-31)20(26)30-18(24)28-16-7-3-14(22)4-8-16/h1-8H,9-12H2,(H4,23,25,27,29)(H4,24,26,28,30)
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 2.74E+3n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Non-competitive inhibition of equine serum butyrylcholinesterase in presence of varying butyrylthiocholine iodide substrate level preincubated for 20...

Eur J Med Chem 125: 430-434 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.051
BindingDB Entry DOI: 10.7270/Q2RJ4MG6
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50210771
PNG
(CHEMBL3941312)
Show SMILES Ic1cccc(NC(=N)NC(=N)N2CCN(CC2)C(=N)NC(=N)Nc2cccc(I)c2)c1
Show InChI InChI=1S/C20H24I2N10/c21-13-3-1-5-15(11-13)27-17(23)29-19(25)31-7-9-32(10-8-31)20(26)30-18(24)28-16-6-2-4-14(22)12-16/h1-6,11-12H,7-10H2,(H4,23,25,27,29)(H4,24,26,28,30)
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 2.79E+3n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of Electrophorus electricus acetylcholinesterase in presence of varying acetylthiocholine iodide substrate level preincubated ...

Eur J Med Chem 125: 430-434 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.051
BindingDB Entry DOI: 10.7270/Q2RJ4MG6
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50210772
PNG
(CHEMBL3916022)
Show SMILES [O-][N+](=O)c1ccc(NC(=N)NC(=N)N2CCN(CC2)C(=N)NC(=N)Nc2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C20H24N12O4/c21-17(25-13-1-5-15(6-2-13)31(33)34)27-19(23)29-9-11-30(12-10-29)20(24)28-18(22)26-14-3-7-16(8-4-14)32(35)36/h1-8H,9-12H2,(H4,21,23,25,27)(H4,22,24,26,28)
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 2.96E+3n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Electrophorus electricus acetylcholinesterase in presence of varying acetylthiocholine iodide substrate level preincuba...

Eur J Med Chem 125: 430-434 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.051
BindingDB Entry DOI: 10.7270/Q2RJ4MG6
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50210785
PNG
(CHEMBL3975982)
Show SMILES COc1cccc(NC(=N)NC(=N)N2CCN(CC2)C(=N)NC(=N)Nc2cccc(OC)c2)c1
Show InChI InChI=1S/C22H30N10O2/c1-33-17-7-3-5-15(13-17)27-19(23)29-21(25)31-9-11-32(12-10-31)22(26)30-20(24)28-16-6-4-8-18(14-16)34-2/h3-8,13-14H,9-12H2,1-2H3,(H4,23,25,27,29)(H4,24,26,28,30)
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 3.02E+3n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of equine serum butyrylcholinesterase in presence of varying butyrylthiocholine iodide substrate level preincubated for 20 min...

Eur J Med Chem 125: 430-434 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.051
BindingDB Entry DOI: 10.7270/Q2RJ4MG6
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50210771
PNG
(CHEMBL3941312)
Show SMILES Ic1cccc(NC(=N)NC(=N)N2CCN(CC2)C(=N)NC(=N)Nc2cccc(I)c2)c1
Show InChI InChI=1S/C20H24I2N10/c21-13-3-1-5-15(11-13)27-17(23)29-19(25)31-7-9-32(10-8-31)20(26)30-18(24)28-16-6-2-4-14(22)12-16/h1-6,11-12H,7-10H2,(H4,23,25,27,29)(H4,24,26,28,30)
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 3.04E+3n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Non-competitive inhibition of equine serum butyrylcholinesterase in presence of varying butyrylthiocholine iodide substrate level preincubated for 20...

Eur J Med Chem 125: 430-434 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.051
BindingDB Entry DOI: 10.7270/Q2RJ4MG6
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50151920
PNG
(CHEMBL3086607)
Show SMILES [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@@H](O)[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)OCCC=C |r,t:15|
Show InChI InChI=1S/C34H54O4/c1-9-10-19-38-28(37)34-17-15-29(2,3)20-23(34)22-11-12-26-31(6)21-24(35)27(36)30(4,5)25(31)13-14-33(26,8)32(22,7)16-18-34/h9,11,23-27,35-36H,1,10,12-21H2,2-8H3/t23-,24+,25-,26+,27-,31-,32+,33+,34-/m0/s1
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 3.31E+3n/an/an/an/an/an/an/an/a



Martin-Luther-Universit£t Halle-Wittenberg

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by E...

Eur J Med Chem 103: 438-45 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.007
BindingDB Entry DOI: 10.7270/Q2WS8W46
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50210776
PNG
(CHEMBL3947927)
Show SMILES FC(F)(F)Oc1ccc(NC(=N)NC(=N)N2CCN(CC2)C(=N)NC(=N)Nc2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C22H24F6N10O2/c23-21(24,25)39-15-5-1-13(2-6-15)33-17(29)35-19(31)37-9-11-38(12-10-37)20(32)36-18(30)34-14-3-7-16(8-4-14)40-22(26,27)28/h1-8H,9-12H2,(H4,29,31,33,35)(H4,30,32,34,36)
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 3.34E+3n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of equine serum butyrylcholinesterase in presence of varying butyrylthiocholine iodide substrate level preincubated for 20 min...

Eur J Med Chem 125: 430-434 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.051
BindingDB Entry DOI: 10.7270/Q2RJ4MG6
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50210170
PNG
(CHEMBL3894580)
Show SMILES Brc1ccc(NC(=N)NC(=N)N2CCN(CC2)C(=N)NC(=N)Nc2ccc(Br)cc2)cc1
Show InChI InChI=1S/C20H24Br2N10/c21-13-1-5-15(6-2-13)27-17(23)29-19(25)31-9-11-32(12-10-31)20(26)30-18(24)28-16-7-3-14(22)4-8-16/h1-8H,9-12H2,(H4,23,25,27,29)(H4,24,26,28,30)
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 3.43E+3n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of Electrophorus electricus acetylcholinesterase in presence of varying acetylthiocholine iodide substrate level preincubated ...

Eur J Med Chem 125: 430-434 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.051
BindingDB Entry DOI: 10.7270/Q2RJ4MG6
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50210170
PNG
(CHEMBL3894580)
Show SMILES Brc1ccc(NC(=N)NC(=N)N2CCN(CC2)C(=N)NC(=N)Nc2ccc(Br)cc2)cc1
Show InChI InChI=1S/C20H24Br2N10/c21-13-1-5-15(6-2-13)27-17(23)29-19(25)31-9-11-32(12-10-31)20(26)30-18(24)28-16-7-3-14(22)4-8-16/h1-8H,9-12H2,(H4,23,25,27,29)(H4,24,26,28,30)
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 3.43E+3n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of Electrophorus electricus acetylcholinesterase in presence of varying acetylthiocholine iodide substrate level preincubated ...

Eur J Med Chem 125: 430-434 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.051
BindingDB Entry DOI: 10.7270/Q2RJ4MG6
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50155895
PNG
(CHEMBL3086597)
Show SMILES [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@@H](O)[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)OCC |r,t:15|
Show InChI InChI=1S/C32H52O4/c1-9-36-26(35)32-16-14-27(2,3)18-21(32)20-10-11-24-29(6)19-22(33)25(34)28(4,5)23(29)12-13-31(24,8)30(20,7)15-17-32/h10,21-25,33-34H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25-,29-,30+,31+,32-/m0/s1
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 3.49E+3n/an/an/an/an/an/an/an/a



Martin-Luther-Universit£t Halle-Wittenberg

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by E...

Eur J Med Chem 103: 438-45 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.007
BindingDB Entry DOI: 10.7270/Q2WS8W46
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50210170
PNG
(CHEMBL3894580)
Show SMILES Brc1ccc(NC(=N)NC(=N)N2CCN(CC2)C(=N)NC(=N)Nc2ccc(Br)cc2)cc1
Show InChI InChI=1S/C20H24Br2N10/c21-13-1-5-15(6-2-13)27-17(23)29-19(25)31-9-11-32(12-10-31)20(26)30-18(24)28-16-7-3-14(22)4-8-16/h1-8H,9-12H2,(H4,23,25,27,29)(H4,24,26,28,30)
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 3.84E+3n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Non-competitive inhibition of equine serum butyrylcholinesterase in presence of varying butyrylthiocholine iodide substrate level preincubated for 20...

Eur J Med Chem 125: 430-434 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.051
BindingDB Entry DOI: 10.7270/Q2RJ4MG6
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50155917
PNG
(CHEMBL3780798)
Show SMILES [H]C12CC(C)(C)CCC1(CCC1(C)C2=CCC2([H])C3(C)CC(O)C(O)C(C)(C)C3([H])CCC12C)C(=O)OCc1ccc(cc1)[N+]([O-])=O |t:15|
Show InChI InChI=1S/C37H53NO6/c1-32(2)16-18-37(31(41)44-22-23-8-10-24(11-9-23)38(42)43)19-17-35(6)25(26(37)20-32)12-13-29-34(5)21-27(39)30(40)33(3,4)28(34)14-15-36(29,35)7/h8-12,26-30,39-40H,13-22H2,1-7H3/t26-,27+,28-,29+,30-,34-,35+,36+,37-/m0/s1
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>4.00E+3n/an/an/an/an/an/an/an/a



Martin-Luther-Universit£t Halle-Wittenberg

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's met...

Eur J Med Chem 103: 438-45 (2015)


Article DOI: 10.1016/j.ejmech.2015.09.007
BindingDB Entry DOI: 10.7270/Q2WS8W46
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Bos taurus)		BDBM50058826
PNG
(CHEMBL3325864)
Show SMILES [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](OS(N)(=O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)OC |r,t:15|
Show InChI InChI=1S/C31H51NO5S/c1-26(2)22-11-14-31(7)23(29(22,5)13-12-24(26)37-38(32,34)35)10-9-20-21-19-28(4,25(33)36-8)16-15-27(21,3)17-18-30(20,31)6/h9,21-24H,10-19H2,1-8H3,(H2,32,34,35)/t21-,22-,23+,24-,27+,28-,29-,30+,31+/m0/s1
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>4.00E+3n/an/an/an/an/an/an/an/a



Martin-Luther-Universit£t Halle-Wittenberg

Curated by ChEMBL


Assay Description
Inhibition of bovine erythrocyte carbonic anhydrase 2 using 4-nitrophenyl acetate substrate by photometric assay

Eur J Med Chem 86: 95-102 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.051
BindingDB Entry DOI: 10.7270/Q2R78GWB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50210770
PNG
(CHEMBL3897572)
Show SMILES Brc1ccccc1NC(=N)NC(=N)N1CCN(CC1)C(=N)NC(=N)Nc1ccccc1Br
Show InChI InChI=1S/C20H24Br2N10/c21-13-5-1-3-7-15(13)27-17(23)29-19(25)31-9-11-32(12-10-31)20(26)30-18(24)28-16-8-4-2-6-14(16)22/h1-8H,9-12H2,(H4,23,25,27,29)(H4,24,26,28,30)
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 4.19E+3n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of Electrophorus electricus acetylcholinesterase in presence of varying acetylthiocholine iodide substrate level preincubated ...

Eur J Med Chem 125: 430-434 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.051
BindingDB Entry DOI: 10.7270/Q2RJ4MG6
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50210777
PNG
(CHEMBL3949522)
Show SMILES COc1ccccc1NC(=N)NC(=N)N1CCN(CC1)C(=N)NC(=N)Nc1ccccc1OC
Show InChI InChI=1S/C22H30N10O2/c1-33-17-9-5-3-7-15(17)27-19(23)29-21(25)31-11-13-32(14-12-31)22(26)30-20(24)28-16-8-4-6-10-18(16)34-2/h3-10H,11-14H2,1-2H3,(H4,23,25,27,29)(H4,24,26,28,30)
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 4.34E+3n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of Electrophorus electricus acetylcholinesterase in presence of varying acetylthiocholine iodide substrate level preincubated ...

Eur J Med Chem 125: 430-434 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.051
BindingDB Entry DOI: 10.7270/Q2RJ4MG6
More data for this
Ligand-Target Pair
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