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Compile Data Set for Download or QSAR

Found 441 hits with Last Name = 'csuk' and Initial = 'r'   
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


(Homo sapiens (Human))		BDBM50234795
PNG
(CHEMBL4089082)
Show SMILES [H][C@]12NCC[C@@]1(C)c1cc(OC(=O)Nc3ccc(cc3)C(C)C)ccc1N2 |r|
Show InChI InChI=1S/C21H25N3O2/c1-13(2)14-4-6-15(7-5-14)23-20(25)26-16-8-9-18-17(12-16)21(3)10-11-22-19(21)24-18/h4-9,12-13,19,22,24H,10-11H2,1-3H3,(H,23,25)/t19-,21+/m1/s1
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 0.131n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide as substrate by Ellman's method

Eur J Med Chem 126: 652-668 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.056
BindingDB Entry DOI: 10.7270/Q2X0698K
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50234798
PNG
(CHEMBL4091899)
Show SMILES [H][C@]1(CC[C@@]2(CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@@]12[H])C(=O)OCc1ccccc1)[C@@H](C)N |r|
Show InChI InChI=1S/C38H57NO4/c1-24(39)27-15-20-38(33(41)42-23-26-11-9-8-10-12-26)22-21-36(6)28(32(27)38)13-14-30-35(5)18-17-31(43-25(2)40)34(3,4)29(35)16-19-37(30,36)7/h8-12,24,27-32H,13-23,39H2,1-7H3/t24-,27+,28-,29+,30-,31+,32-,35+,36-,37-,38+/m1/s1
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 10n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition meas...

Eur J Med Chem 126: 652-668 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.056
BindingDB Entry DOI: 10.7270/Q2X0698K
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50234782
PNG
(CHEMBL4086293)
Show SMILES [H][C@]1(CC[C@@]2(CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@@]12[H])C(=O)OC)[C@@H](C)N |r|
Show InChI InChI=1S/C32H53NO4/c1-19(33)21-11-16-32(27(35)36-8)18-17-30(6)22(26(21)32)9-10-24-29(5)14-13-25(37-20(2)34)28(3,4)23(29)12-15-31(24,30)7/h19,21-26H,9-18,33H2,1-8H3/t19-,21+,22-,23+,24-,25+,26-,29+,30-,31-,32+/m1/s1
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 50n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition me...

Eur J Med Chem 126: 652-668 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.056
BindingDB Entry DOI: 10.7270/Q2X0698K
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50234803
PNG
(CHEMBL4099629)
Show SMILES [H][C@]1(CC[C@]2(COC(C)=O)CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@@]12[H])[C@@H](C)N |r|
Show InChI InChI=1S/C33H55NO4/c1-20(34)23-11-16-33(19-37-21(2)35)18-17-31(7)24(28(23)33)9-10-26-30(6)14-13-27(38-22(3)36)29(4,5)25(30)12-15-32(26,31)8/h20,23-28H,9-19,34H2,1-8H3/t20-,23+,24-,25+,26-,27+,28-,30+,31-,32-,33-/m1/s1
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 60n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition meas...

Eur J Med Chem 126: 652-668 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.056
BindingDB Entry DOI: 10.7270/Q2X0698K
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50234800
PNG
(CHEMBL4084140)
Show SMILES [H][C@]1(CC[C@@]2(CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CC[C@H](O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@@]12[H])C(=O)OCc1ccccc1)[C@@H](C)N |r|
Show InChI InChI=1S/C36H55NO3/c1-23(37)25-14-19-36(31(39)40-22-24-10-8-7-9-11-24)21-20-34(5)26(30(25)36)12-13-28-33(4)17-16-29(38)32(2,3)27(33)15-18-35(28,34)6/h7-11,23,25-30,38H,12-22,37H2,1-6H3/t23-,25+,26-,27+,28-,29+,30-,33+,34-,35-,36+/m1/s1
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 70n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition meas...

Eur J Med Chem 126: 652-668 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.056
BindingDB Entry DOI: 10.7270/Q2X0698K
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50234782
PNG
(CHEMBL4086293)
Show SMILES [H][C@]1(CC[C@@]2(CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@@]12[H])C(=O)OC)[C@@H](C)N |r|
Show InChI InChI=1S/C32H53NO4/c1-19(33)21-11-16-32(27(35)36-8)18-17-30(6)22(26(21)32)9-10-24-29(5)14-13-25(37-20(2)34)28(3,4)23(29)12-15-31(24,30)7/h19,21-26H,9-18,33H2,1-8H3/t19-,21+,22-,23+,24-,25+,26-,29+,30-,31-,32+/m1/s1
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 90n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition meas...

Eur J Med Chem 126: 652-668 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.056
BindingDB Entry DOI: 10.7270/Q2X0698K
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50234796
PNG
(CHEMBL4071069)
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](OC(C)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)OCc1ccccc1)C(C)=O |r|
Show InChI InChI=1S/C38H54O5/c1-24(39)27-15-20-38(33(41)42-23-26-11-9-8-10-12-26)22-21-36(6)28(32(27)38)13-14-30-35(5)18-17-31(43-25(2)40)34(3,4)29(35)16-19-37(30,36)7/h8-12,27-32H,13-23H2,1-7H3/t27-,28+,29-,30+,31-,32+,35-,36+,37+,38-/m0/s1
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 90n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measu...

Eur J Med Chem 126: 652-668 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.056
BindingDB Entry DOI: 10.7270/Q2X0698K
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50234799
PNG
(CHEMBL4096275)
Show SMILES [H][C@]1(CC[C@@]2(CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@@]12[H])C(O)=O)[C@@H](C)N |r|
Show InChI InChI=1S/C31H51NO4/c1-18(32)20-10-15-31(26(34)35)17-16-29(6)21(25(20)31)8-9-23-28(5)13-12-24(36-19(2)33)27(3,4)22(28)11-14-30(23,29)7/h18,20-25H,8-17,32H2,1-7H3,(H,34,35)/t18-,20+,21-,22+,23-,24+,25-,28+,29-,30-,31+/m1/s1
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 100n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition meas...

Eur J Med Chem 126: 652-668 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.056
BindingDB Entry DOI: 10.7270/Q2X0698K
More data for this
Ligand-Target Pair
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))		BDBM50234780
PNG
(CHEMBL4081627)
Show SMILES [H][C@]1(CC[C@]2(CO)CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CC[C@H](O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@@]12[H])[C@@H](C)N |r|
Show InChI InChI=1S/C29H51NO2/c1-18(30)19-9-14-29(17-31)16-15-27(5)20(24(19)29)7-8-22-26(4)12-11-23(32)25(2,3)21(26)10-13-28(22,27)6/h18-24,31-32H,7-17,30H2,1-6H3/t18-,19+,20-,21+,22-,23+,24-,26+,27-,28-,29-/m1/s1
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 140n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition meas...

Eur J Med Chem 126: 652-668 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.056
BindingDB Entry DOI: 10.7270/Q2X0698K
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50234800
PNG
(CHEMBL4084140)
Show SMILES [H][C@]1(CC[C@@]2(CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CC[C@H](O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@@]12[H])C(=O)OCc1ccccc1)[C@@H](C)N |r|
Show InChI InChI=1S/C36H55NO3/c1-23(37)25-14-19-36(31(39)40-22-24-10-8-7-9-11-24)21-20-34(5)26(30(25)36)12-13-28-33(4)17-16-29(38)32(2,3)27(33)15-18-35(28,34)6/h7-11,23,25-30,38H,12-22,37H2,1-6H3/t23-,25+,26-,27+,28-,29+,30-,33+,34-,35-,36+/m1/s1
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 190n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition me...

Eur J Med Chem 126: 652-668 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.056
BindingDB Entry DOI: 10.7270/Q2X0698K
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50234796
PNG
(CHEMBL4071069)
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](OC(C)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)OCc1ccccc1)C(C)=O |r|
Show InChI InChI=1S/C38H54O5/c1-24(39)27-15-20-38(33(41)42-23-26-11-9-8-10-12-26)22-21-36(6)28(32(27)38)13-14-30-35(5)18-17-31(43-25(2)40)34(3,4)29(35)16-19-37(30,36)7/h8-12,27-32H,13-23H2,1-7H3/t27-,28+,29-,30+,31-,32+,35-,36+,37+,38-/m0/s1
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 210n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition mea...

Eur J Med Chem 126: 652-668 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.056
BindingDB Entry DOI: 10.7270/Q2X0698K
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
Cholinesterase


(Equus caballus (Horse))		BDBM50234783
PNG
(CHEMBL4104205)
Show SMILES [H][C@]1(CC[C@@]2(CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@@]12[H])C(=O)OC)[C@H](C)N |r|
Show InChI InChI=1S/C32H53NO4/c1-19(33)21-11-16-32(27(35)36-8)18-17-30(6)22(26(21)32)9-10-24-29(5)14-13-25(37-20(2)34)28(3,4)23(29)12-15-31(24,30)7/h19,21-26H,9-18,33H2,1-8H3/t19-,21-,22+,23-,24+,25-,26+,29-,30+,31+,32-/m0/s1
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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 BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition meas...

Eur J Med Chem 126: 652-668 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.056
BindingDB Entry DOI: 10.7270/Q2X0698K
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
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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 370n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of electric eel AChE assessed as inhibition constant for enzyme inhibitor complex preincubated for 20 mins followed by acetylt...

Eur J Med Chem 139: 222-231 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.081
BindingDB Entry DOI: 10.7270/Q29Z97JJ
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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 370n/an/an/an/an/an/an/an/a



Martin-Luther-University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and m...

Bioorg Med Chem Lett 28: 3315-3319 (2018)


Article DOI: 10.1016/j.bmcl.2018.09.013
BindingDB Entry DOI: 10.7270/Q2SQ932J
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50234803
PNG
(CHEMBL4099629)
Show SMILES [H][C@]1(CC[C@]2(COC(C)=O)CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@@]12[H])[C@@H](C)N |r|
Show InChI InChI=1S/C33H55NO4/c1-20(34)23-11-16-33(19-37-21(2)35)18-17-31(7)24(28(23)33)9-10-26-30(6)14-13-27(38-22(3)36)29(4,5)25(30)12-15-32(26,31)8/h20,23-28H,9-19,34H2,1-8H3/t20-,23+,24-,25+,26-,27+,28-,30+,31-,32-,33-/m1/s1
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 370n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition me...

Eur J Med Chem 126: 652-668 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.056
BindingDB Entry DOI: 10.7270/Q2X0698K
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50234797
PNG
(CHEMBL4062429)
Show SMILES [H][C@]1(CC[C@@]2(CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@@]12[H])C(=O)OCc1ccccc1)[C@H](C)N |r|
Show InChI InChI=1S/C38H57NO4/c1-24(39)27-15-20-38(33(41)42-23-26-11-9-8-10-12-26)22-21-36(6)28(32(27)38)13-14-30-35(5)18-17-31(43-25(2)40)34(3,4)29(35)16-19-37(30,36)7/h8-12,24,27-32H,13-23,39H2,1-7H3/t24-,27-,28+,29-,30+,31-,32+,35-,36+,37+,38-/m0/s1
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 380n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition meas...

Eur J Med Chem 126: 652-668 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.056
BindingDB Entry DOI: 10.7270/Q2X0698K
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50234798
PNG
(CHEMBL4091899)
Show SMILES [H][C@]1(CC[C@@]2(CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@@]12[H])C(=O)OCc1ccccc1)[C@@H](C)N |r|
Show InChI InChI=1S/C38H57NO4/c1-24(39)27-15-20-38(33(41)42-23-26-11-9-8-10-12-26)22-21-36(6)28(32(27)38)13-14-30-35(5)18-17-31(43-25(2)40)34(3,4)29(35)16-19-37(30,36)7/h8-12,24,27-32H,13-23,39H2,1-7H3/t24-,27+,28-,29+,30-,31+,32-,35+,36-,37-,38+/m1/s1
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 400n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition me...

Eur J Med Chem 126: 652-668 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.056
BindingDB Entry DOI: 10.7270/Q2X0698K
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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 400n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measu...

Eur J Med Chem 126: 652-668 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.056
BindingDB Entry DOI: 10.7270/Q2X0698K
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
Mixed inhibition of electric eel AChE using acetylcholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured ev...

Eur J Med Chem 177: 259-268 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.059
BindingDB Entry DOI: 10.7270/Q20Z76PC
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 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))		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 acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrat...

Bioorg Med Chem Lett 25: 2654-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.086
BindingDB Entry DOI: 10.7270/Q2KW5HS8
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
Cholinesterase


(Equus caballus (Horse))		BDBM50234787
PNG
(CHEMBL4072365)
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](N)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)OCc1ccccc1)C(C)=O |r|
Show InChI InChI=1S/C36H53NO3/c1-23(38)25-14-19-36(31(39)40-22-24-10-8-7-9-11-24)21-20-34(5)26(30(25)36)12-13-28-33(4)17-16-29(37)32(2,3)27(33)15-18-35(28,34)6/h7-11,25-30H,12-22,37H2,1-6H3/t25-,26+,27-,28+,29-,30+,33-,34+,35+,36-/m0/s1
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 560n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition meas...

Eur J Med Chem 126: 652-668 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.056
BindingDB Entry DOI: 10.7270/Q2X0698K
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50234789
PNG
(CHEMBL4063629)
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](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)OCc1ccccc1)C(C)=O |r|
Show InChI InChI=1S/C36H52O4/c1-23(37)25-14-19-36(31(39)40-22-24-10-8-7-9-11-24)21-20-34(5)26(30(25)36)12-13-28-33(4)17-16-29(38)32(2,3)27(33)15-18-35(28,34)6/h7-11,25-30,38H,12-22H2,1-6H3/t25-,26+,27-,28+,29-,30+,33-,34+,35+,36-/m0/s1
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 590n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measu...

Eur J Med Chem 126: 652-668 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.056
BindingDB Entry DOI: 10.7270/Q2X0698K
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
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50524711
PNG
(CHEMBL4465285)
Show SMILES O=C(OCCc1ccc(OC(=O)\C=C\c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)c(OC(=O)\C=C\c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)c1)\C=C\c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
Show InChI InChI=1S/C77H64O12/c78-75(42-35-57-31-38-67(82-51-61-19-7-1-8-20-61)71(47-57)85-54-64-25-13-4-14-26-64)81-46-45-60-34-41-70(88-76(79)43-36-58-32-39-68(83-52-62-21-9-2-10-22-62)72(48-58)86-55-65-27-15-5-16-28-65)74(50-60)89-77(80)44-37-59-33-40-69(84-53-63-23-11-3-12-24-63)73(49-59)87-56-66-29-17-6-18-30-66/h1-44,47-50H,45-46,51-56H2/b42-35+,43-36+,44-37+
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 720n/an/an/an/an/an/an/an/a



Martin-Luther-University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Mixed inhibition of electric eel AChE using acetylcholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured ev...

Eur J Med Chem 177: 259-268 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.059
BindingDB Entry DOI: 10.7270/Q20Z76PC
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
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50058819
PNG
(CHEMBL3325723)
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](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)OC)C(C)=O |r|
Show InChI InChI=1S/C30H48O4/c1-18(31)19-10-15-30(25(33)34-7)17-16-28(5)20(24(19)30)8-9-22-27(4)13-12-23(32)26(2,3)21(27)11-14-29(22,28)6/h19-24,32H,8-17H2,1-7H3/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1
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 760n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measu...

Eur J Med Chem 126: 652-668 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.056
BindingDB Entry DOI: 10.7270/Q2X0698K
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
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)		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
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
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50466178
PNG
(CHEMBL4282100)
Show SMILES CCCCCCCCCCCCCCCCC\C=C\C(O)=O
Show InChI InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)/b19-18+
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 1.51E+3n/an/an/an/an/an/an/an/a



Martin-Luther-University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Mixed type inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and me...

Bioorg Med Chem Lett 28: 3315-3319 (2018)


Article DOI: 10.1016/j.bmcl.2018.09.013
BindingDB Entry DOI: 10.7270/Q2SQ932J
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
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