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Compile Data Set for Download or QSAR

Found 120 hits Enz. Inhib. hit(s) with Target = 'Choline acetylase'   
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
Choline Acetyltransferase


(RAT)
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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0.150n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition constant determined against Acetylcholinesterase (AChE) receptor.


J Med Chem 41: 4186-9 (1998)

Checked by Author
Article DOI: 10.1021/jm9810452
More data for this
Ligand-Target Pair
Choline acetylase


(Homo sapiens (Human))
BDBM50079267
PNG
(Congo Red | Direct red 28 | Kongorot | Sodium diph...)
Show SMILES Nc1c(cc(c2ccccc12)S([O-])(=O)=O)\N=N\c1ccc(cc1)-c1ccc(cc1)\N=N\c1cc(c2ccccc2c1N)S([O-])(=O)=O
Show InChI InChI=1S/C32H24N6O6S2/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44)/p-2/b37-35+,38-36+
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100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of choline acetyltransferase isolated from squid head ganglia


J Med Chem 24: 1534-7 (1982)

More data for this
Ligand-Target Pair
Choline acetylase


(Homo sapiens (Human))
BDBM50029031
PNG
(1-Amino-4-{4-[4-chloro-6-(3-sulfo-phenylamino)-[1,...)
Show SMILES Nc1c(cc(Nc2ccc(Nc3nc(Cl)nc(Nc4cccc(c4)S([O-])(=O)=O)n3)c(c2)S([O-])(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O
Show InChI InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-9-8-14(11-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)/p-3
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800n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of choline acetyltransferase isolated from squid head ganglia


J Med Chem 24: 1534-7 (1982)

More data for this
Ligand-Target Pair
Choline acetylase


(Homo sapiens (Human))
BDBM50029028
PNG
((cibacron blue,para isomer)1-Amino-4-{4-[4-chloro-...)
Show SMILES Nc1c(cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccc(cc4)S([O-])(=O)=O)n3)c(c2)S([O-])(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O
Show InChI InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-5-8-15(9-6-13)49(40,41)42)37-29(36-27)34-18-10-7-14(11-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-3-1-2-4-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)/p-3
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800n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of choline acetyltransferase isolated from squid head ganglia


J Med Chem 24: 1534-7 (1982)

More data for this
Ligand-Target Pair
Choline acetylase


(Homo sapiens (Human))
BDBM50029031
PNG
(1-Amino-4-{4-[4-chloro-6-(3-sulfo-phenylamino)-[1,...)
Show SMILES Nc1c(cc(Nc2ccc(Nc3nc(Cl)nc(Nc4cccc(c4)S([O-])(=O)=O)n3)c(c2)S([O-])(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O
Show InChI InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-9-8-14(11-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)/p-3
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1.20E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of choline acetyltransferase isolated from squid head ganglia


J Med Chem 24: 1534-7 (1982)

More data for this
Ligand-Target Pair
Choline acetylase


(Homo sapiens (Human))
BDBM50029036
PNG
(1-Amino-4-{4-[4-hydroxy-6-(4-sulfo-phenylamino)-[1...)
Show SMILES Nc1c(cc(Nc2ccc(Nc3nc(Nc4ccc(cc4)S([O-])(=O)=O)nc(=O)[nH]3)c(c2)S([O-])(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O
Show InChI InChI=1S/C29H21N7O12S3/c30-24-21(51(46,47)48)12-19(22-23(24)26(38)17-4-2-1-3-16(17)25(22)37)31-14-7-10-18(20(11-14)50(43,44)45)33-28-34-27(35-29(39)36-28)32-13-5-8-15(9-6-13)49(40,41)42/h1-12,31H,30H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H3,32,33,34,35,36,39)/p-3
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1.80E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of choline acetyltransferase isolated from squid head ganglia


J Med Chem 24: 1534-7 (1982)

More data for this
Ligand-Target Pair
Choline acetylase


(Homo sapiens (Human))
BDBM50029032
PNG
(CHEMBL3144208 | Methyldisulfanyl analogue of coenz...)
Show SMILES CSSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP(O)([O-])=O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C22H38N7O16P3S2/c1-22(2,17(32)20(33)25-5-4-13(30)24-6-7-50-49-3)9-42-48(39,40)45-47(37,38)41-8-12-16(44-46(34,35)36)15(31)21(43-12)29-11-28-14-18(23)26-10-27-19(14)29/h10-12,15-17,21,31-32H,4-9H2,1-3H3,(H,24,30)(H,25,33)(H,37,38)(H,39,40)(H2,23,26,27)(H2,34,35,36)/p-3
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2.30E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of choline acetyltransferase isolated from squid head ganglia


J Med Chem 24: 1534-7 (1982)

More data for this
Ligand-Target Pair
Choline acetylase


(Homo sapiens (Human))
BDBM50029026
PNG
(4,4'-Bis-phenylamino-[1,1']binaphthalenyl-5,5'-dis...)
Show SMILES [O-]S(=O)(=O)c1cccc2c(ccc(Nc3ccccc3)c12)-c1ccc(Nc2ccccc2)c2c(cccc12)S([O-])(=O)=O
Show InChI InChI=1S/C32H24N2O6S2/c35-41(36,37)29-15-7-13-25-23(17-19-27(31(25)29)33-21-9-3-1-4-10-21)24-18-20-28(34-22-11-5-2-6-12-22)32-26(24)14-8-16-30(32)42(38,39)40/h1-20,33-34H,(H,35,36,37)(H,38,39,40)/p-2
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3.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of choline acetyltransferase isolated from squid head ganglia


J Med Chem 24: 1534-7 (1982)

More data for this
Ligand-Target Pair
Choline acetylase


(Homo sapiens (Human))
BDBM50029029
PNG
((tetraidofluorescein)2-(6-Hydroxy-2,4,5,7-tetraiod...)
Show SMILES [O-]C(=O)c1ccccc1-c1c2cc(I)c([O-])c(I)c2oc2c(I)c(=O)c(I)cc12 |(6.44,.46,;5.34,-.59,;6.44,-1.53,;4.12,-.31,;4.1,1.23,;2.77,2,;1.43,1.21,;1.46,-.34,;2.79,-1.08,;2.79,-2.63,;4.12,-3.37,;5.46,-2.6,;6.81,-3.35,;8.14,-2.58,;6.81,-4.92,;8.17,-5.69,;5.48,-5.69,;5.5,-7.23,;4.15,-4.94,;2.81,-5.71,;1.46,-4.94,;.12,-5.71,;.12,-7.26,;-1.21,-4.94,;-2.54,-5.71,;-1.21,-3.4,;-2.54,-2.63,;.12,-2.63,;1.46,-3.4,)|
Show InChI InChI=1S/C20H8I4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)/p-2
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8.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of choline acetyltransferase isolated from squid head ganglia


J Med Chem 24: 1534-7 (1982)

More data for this
Ligand-Target Pair
Choline Acetyltransferase


(RAT)
BDBM50133817
PNG
(4-(3-Chloro-pyridin-2-yl)-piperazine-1-carboxylic ...)
Show SMILES CC(C)(C)c1ccc(NC(=O)N2CCN(CC2)c2ncccc2Cl)cc1
Show InChI InChI=1S/C20H25ClN4O/c1-20(2,3)15-6-8-16(9-7-15)23-19(26)25-13-11-24(12-14-25)18-17(21)5-4-10-22-18/h4-10H,11-14H2,1-3H3,(H,23,26)
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>1.00E+4n/an/an/an/an/an/an/an/a



Pudue Pharma Discovery Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 306: 377-86 (2003)


Article DOI: 10.1124/jpet.102.045674
More data for this
Ligand-Target Pair
Choline acetylase


(Homo sapiens (Human))
BDBM50367033
PNG
(COENZYME_A)
Show SMILES CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS |r|
Show InChI InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
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7.50E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of choline acetyltransferase isolated from squid head ganglia


J Med Chem 24: 1534-7 (1982)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Choline acetylase


(Homo sapiens (Human))
BDBM50029033
PNG
(7-Phenylamino-naphthalene-1-sulfonic acid anion)
Show SMILES [O-]S(=O)(=O)c1cccc2ccc(Nc3ccccc3)cc12
Show InChI InChI=1S/C16H13NO3S/c18-21(19,20)16-8-4-5-12-9-10-14(11-15(12)16)17-13-6-2-1-3-7-13/h1-11,17H,(H,18,19,20)/p-1
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1.50E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of choline acetyltransferase isolated from squid head ganglia


J Med Chem 24: 1534-7 (1982)

More data for this
Ligand-Target Pair
Choline acetylase


(Homo sapiens (Human))
BDBM60927
PNG
(1-anilinonaphthalene-8-sulfonic acid | 8-Anilino-1...)
Show SMILES OS(=O)(=O)c1cccc2cccc(Nc3ccccc3)c12
Show InChI InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)
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2.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of choline acetyltransferase isolated from squid head ganglia


J Med Chem 24: 1534-7 (1982)

More data for this
Ligand-Target Pair
Choline Acetyltransferase


(RAT)
BDBM50026470
PNG
((2-Hydroxy-ethyl)-dimethyl-sulfonium; iodide | CHE...)
Show SMILES CS(C)(I)CCO
Show InChI InChI=1S/C4H11IOS/c1-7(2,5)4-3-6/h6H,3-4H2,1-2H3
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4.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(competitive)


J Med Chem 28: 1309-13 (1985)

More data for this
Ligand-Target Pair
Choline acetylase


(RAT)
BDBM50026220
PNG
(2-hydroxy-N,N,N-trimethylethanaminium | CHEMBL2824...)
Show SMILES C[N+](C)(C)CCO
Show InChI InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
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4.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(noncompetitive)


J Med Chem 28: 1309-13 (1985)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Choline acetylase


(Homo sapiens (Human))
BDBM50029039
PNG
(6-Phenylamino-naphthalene-2-sulfonic acid anion)
Show SMILES [O-]S(=O)(=O)c1ccc2cc(Nc3ccccc3)ccc2c1
Show InChI InChI=1S/C16H13NO3S/c18-21(19,20)16-9-7-12-10-15(8-6-13(12)11-16)17-14-4-2-1-3-5-14/h1-11,17H,(H,18,19,20)/p-1
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8.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of choline acetyltransferase isolated from squid head ganglia


J Med Chem 24: 1534-7 (1982)

More data for this
Ligand-Target Pair
Choline Acetyltransferase


(RAT)
BDBM50026480
PNG
(CHEMBL283149 | Trimethyl-sulfoniumoxide; iodide)
Show SMILES CS(C)(C)(I)=O
Show InChI InChI=1S/C3H9IOS/c1-6(2,3,4)5/h1-3H3
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1.30E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(competitive)


J Med Chem 28: 1309-13 (1985)

More data for this
Ligand-Target Pair
Choline acetylase


(Homo sapiens (Human))
BDBM50029027
PNG
(5-Phenylamino-naphthalene-1-sulfonic acid anion)
Show SMILES [O-]S(=O)(=O)c1cccc2c(Nc3ccccc3)cccc12
Show InChI InChI=1S/C16H13NO3S/c18-21(19,20)16-11-5-8-13-14(16)9-4-10-15(13)17-12-6-2-1-3-7-12/h1-11,17H,(H,18,19,20)/p-1
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1.50E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of choline acetyltransferase isolated from squid head ganglia


J Med Chem 24: 1534-7 (1982)

More data for this
Ligand-Target Pair
Choline acetylase


(Homo sapiens (Human))
BDBM50029034
PNG
(1-naphthalenesulfonate | alpha-naphthalenesulfonat...)
Show SMILES [O-]S(=O)(=O)c1cccc2ccccc12
Show InChI InChI=1S/C10H8O3S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,11,12,13)/p-1
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1.60E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of choline acetyltransferase isolated from squid head ganglia


J Med Chem 24: 1534-7 (1982)

More data for this
Ligand-Target Pair
Choline Acetyltransferase


(RAT)
BDBM50026468
PNG
(CHEMBL25340 | Trimethyl-sulfonium; iodide)
Show SMILES C[S+](C)C
Show InChI InChI=1S/C3H9S/c1-4(2)3/h1-3H3/q+1
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2.00E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(competitive)


J Med Chem 28: 1309-13 (1985)

More data for this
Ligand-Target Pair
Choline Acetyltransferase


(RAT)
BDBM50031187
PNG
(2-{(S)-2-[((S)-1-{(S)-2-[4-(4-Chloro-benzenesulfon...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)c1nc2cc(ccc2o1)C(N)=O
Show InChI InChI=1S/C37H39ClN6O9S/c1-19(2)29(31(45)36-40-26-18-23(32(39)46)11-16-28(26)53-36)41-35(49)27-6-5-17-44(27)37(50)30(20(3)4)42-33(47)21-7-9-22(10-8-21)34(48)43-54(51,52)25-14-12-24(38)13-15-25/h7-16,18-20,27,29-30H,5-6,17H2,1-4H3,(H2,39,46)(H,41,49)(H,42,47)(H,43,48)/t27-,29-,30-/m0/s1
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>2.00E+6n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Acetylcholinesterase


J Med Chem 38: 3972-82 (1995)

More data for this
Ligand-Target Pair
Choline Acetyltransferase


(RAT)
BDBM50026469
PNG
(2-Trimethylsilanyl-ethanol | CHEMBL25482)
Show SMILES C[Si](C)(C)CCO
Show InChI InChI=1S/C5H14OSi/c1-7(2,3)5-4-6/h6H,4-5H2,1-3H3
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3.30E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(competitive)


J Med Chem 28: 1309-13 (1985)

More data for this
Ligand-Target Pair
Choline acetylase


(RAT)
BDBM50026475
PNG
(Acetic acid 2-methanesulfonyl-ethyl ester | CHEMBL...)
Show SMILES CC(=O)OCCS(C)(=O)=O
Show InChI InChI=1S/C5H10O4S/c1-5(6)9-3-4-10(2,7)8/h3-4H2,1-2H3
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6.40E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(competitive)


J Med Chem 28: 1309-13 (1985)

More data for this
Ligand-Target Pair
Choline acetylase


(RAT)
BDBM50026468
PNG
(CHEMBL25340 | Trimethyl-sulfonium; iodide)
Show SMILES C[S+](C)C
Show InChI InChI=1S/C3H9S/c1-4(2)3/h1-3H3/q+1
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7.20E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(competitive)


J Med Chem 28: 1309-13 (1985)

More data for this
Ligand-Target Pair
Choline Acetyltransferase


(RAT)
BDBM50026474
PNG
(3,3-Dimethyl-butan-1-ol | CHEMBL25029)
Show SMILES CC(C)(C)CCO
Show InChI InChI=1S/C6H14O/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3
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7.50E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(noncompetitive)


J Med Chem 28: 1309-13 (1985)

More data for this
Ligand-Target Pair
Choline Acetyltransferase


(RAT)
BDBM50026220
PNG
(2-hydroxy-N,N,N-trimethylethanaminium | CHEMBL2824...)
Show SMILES C[N+](C)(C)CCO
Show InChI InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
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7.60E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(noncompetitive)


J Med Chem 28: 1309-13 (1985)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Choline Acetyltransferase


(RAT)
BDBM50026477
PNG
(2-Methanesulfonyl-ethanol | CHEMBL281616)
Show SMILES CS(=O)(=O)CCO
Show InChI InChI=1S/C3H8O3S/c1-7(5,6)3-2-4/h4H,2-3H2,1H3
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8.70E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(competitive)


J Med Chem 28: 1309-13 (1985)

More data for this
Ligand-Target Pair
Choline Acetyltransferase


(RAT)
BDBM50026475
PNG
(Acetic acid 2-methanesulfonyl-ethyl ester | CHEMBL...)
Show SMILES CC(=O)OCCS(C)(=O)=O
Show InChI InChI=1S/C5H10O4S/c1-5(6)9-3-4-10(2,7)8/h3-4H2,1-2H3
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1.10E+7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(competitive)


J Med Chem 28: 1309-13 (1985)

More data for this
Ligand-Target Pair
Choline acetylase


(RAT)
BDBM50026470
PNG
((2-Hydroxy-ethyl)-dimethyl-sulfonium; iodide | CHE...)
Show SMILES CS(C)(I)CCO
Show InChI InChI=1S/C4H11IOS/c1-7(2,5)4-3-6/h6H,3-4H2,1-2H3
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1.30E+7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(noncompetitive)


J Med Chem 28: 1309-13 (1985)

More data for this
Ligand-Target Pair
Choline Acetyltransferase


(RAT)
BDBM50026478
PNG
(5-dimethylamino-2-pentanone-N-oxide | CHEMBL25004)
Show SMILES CC(=O)CCC[N+](C)(C)[O-]
Show InChI InChI=1S/C7H15NO2/c1-7(9)5-4-6-8(2,3)10/h4-6H2,1-3H3
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1.40E+7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis of acetylcholine by acetylcholinesterase and represented as KI(competitive)


J Med Chem 28: 1309-13 (1985)

More data for this
Ligand-Target Pair
Choline Acetyltransferase


(RAT)
BDBM50048111
PNG
((2,3-Dihydroxy-phenyl)-trimethyl-ammonium; iodide ...)
Show SMILES C[N+](C)(C)c1cccc(O)c1O
Show InChI InChI=1S/C9H13NO2/c1-10(2,3)7-5-4-6-8(11)9(7)12/h4-6H,1-3H3,(H-,11,12)/p+1
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1.50E+7n/an/an/an/an/an/an/an/a



University of Toledo

Curated by ChEMBL


Assay Description
Enzyme inhibition dissociation constant for choline acetyl transferase (ChAcT) was determined


J Med Chem 36: 1893-901 (1993)

More data for this
Ligand-Target Pair
Choline acetylase


(RAT)
BDBM50026474
PNG
(3,3-Dimethyl-butan-1-ol | CHEMBL25029)
Show SMILES CC(C)(C)CCO
Show InChI InChI=1S/C6H14O/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3
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1.90E+7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(competitive)


J Med Chem 28: 1309-13 (1985)

More data for this
Ligand-Target Pair
Choline Acetyltransferase


(RAT)
BDBM50026472
PNG
((CH3)2SO | (methanesulfinyl)methanedimethyl sulfox...)
Show SMILES CS(C)=O
Show InChI InChI=1S/C2H6OS/c1-4(2)3/h1-2H3
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2.50E+7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(com)


J Med Chem 28: 1309-13 (1985)

More data for this
Ligand-Target Pair
Choline Acetyltransferase


(RAT)
BDBM50048110
PNG
(CHEMBL57055 | [2-(3,4-Dihydroxy-phenyl)-2-hydroxy-...)
Show SMILES C[N+](C)(C)CC(O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C11H17NO3/c1-12(2,3)7-11(15)8-4-5-9(13)10(14)6-8/h4-6,11,15H,7H2,1-3H3,(H-,13,14)/p+1
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2.50E+7n/an/an/an/an/an/an/an/a



University of Toledo

Curated by ChEMBL


Assay Description
Enzyme inhibition dissociation constant for choline acetyl transferase (ChAcT) was determined


J Med Chem 36: 1893-901 (1993)

More data for this
Ligand-Target Pair
Choline acetylase


(RAT)
BDBM50026473
PNG
(CHEMBL25028 | Sulfonylbismethane | dimethyl sulfon...)
Show SMILES CS(C)(=O)=O
Show InChI InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3
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2.80E+7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(noncompetitive)


J Med Chem 28: 1309-13 (1985)

More data for this
Ligand-Target Pair
Choline Acetyltransferase


(RAT)
BDBM50026479
PNG
(2-Methylsulfanyl-ethanol | CHEMBL277871)
Show InChI InChI=1S/C3H8OS/c1-5-3-2-4/h4H,2-3H2,1H3
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4.00E+7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(com)


J Med Chem 28: 1309-13 (1985)

More data for this
Ligand-Target Pair
Choline Acetyltransferase


(RAT)
BDBM36173
PNG
(1-butanol | 1-butanol-d10 | CHEMBL14245)
Show InChI InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
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4.70E+7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(com)


J Med Chem 28: 1309-13 (1985)

More data for this
Ligand-Target Pair
Choline acetylase


(RAT)
BDBM50026477
PNG
(2-Methanesulfonyl-ethanol | CHEMBL281616)
Show SMILES CS(=O)(=O)CCO
Show InChI InChI=1S/C3H8O3S/c1-7(5,6)3-2-4/h4H,2-3H2,1H3
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1.00E+8n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(com)


J Med Chem 28: 1309-13 (1985)

More data for this
Ligand-Target Pair
Choline Acetyltransferase


(RAT)
BDBM50026473
PNG
(CHEMBL25028 | Sulfonylbismethane | dimethyl sulfon...)
Show SMILES CS(C)(=O)=O
Show InChI InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3
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2.60E+8n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(noncompetitive)


J Med Chem 28: 1309-13 (1985)

More data for this
Ligand-Target Pair
Choline Acetyltransferase


(RAT)
BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
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n/an/a 5.30n/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against acetylcholinesterase


J Med Chem 35: 584-9 (1992)

More data for this
Ligand-Target Pair
Choline Acetyltransferase


(RAT)
BDBM50280246
PNG
(4-((E)-2-Naphthalen-1-yl-vinyl)-1-propyl-pyridiniu...)
Show SMILES CCC[n+]1ccc(\C=C\c2cccc3ccccc23)cc1
Show InChI InChI=1S/C20H20N/c1-2-14-21-15-12-17(13-16-21)10-11-19-8-5-7-18-6-3-4-9-20(18)19/h3-13,15-16H,2,14H2,1H3/q+1/b11-10+
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n/an/a 190n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of choline acetyltransferase (ChAT) activity


J Med Chem 31: 117-21 (1988)

More data for this
Ligand-Target Pair
Choline Acetyltransferase


(RAT)
BDBM50280247
PNG
(1-Carbamoylmethyl-4-((E)-2-naphthalen-1-yl-vinyl)-...)
Show SMILES NC(=O)C[n+]1ccc(\C=C\c2cccc3ccccc23)cc1
Show InChI InChI=1S/C19H16N2O/c20-19(22)14-21-12-10-15(11-13-21)8-9-17-6-3-5-16-4-1-2-7-18(16)17/h1-13H,14H2,(H-,20,22)/p+1/b9-8+
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n/an/a 270n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of choline acetyltransferase (ChAT) activity


J Med Chem 31: 117-21 (1988)

More data for this
Ligand-Target Pair
Choline acetylase


(Homo sapiens (Human))
BDBM50280248
PNG
(1-Methyl-4-((E)-2-naphthalen-1-yl-vinyl)-pyridiniu...)
Show SMILES C[n+]1ccc(\C=C\c2cccc3ccccc23)cc1
Show InChI InChI=1S/C18H16N/c1-19-13-11-15(12-14-19)9-10-17-7-4-6-16-5-2-3-8-18(16)17/h2-14H,1H3/q+1/b10-9+
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n/an/a 300n/an/an/an/an/an/a



Dynamac Corporation

Curated by ChEMBL


Assay Description
Inhibition of choline acetyltransferase (CAT) enzyme


J Med Chem 31: 807-14 (1988)

More data for this
Ligand-Target Pair
Choline Acetyltransferase


(RAT)
BDBM50405557
PNG
(CHEMBL19325)
Show SMILES Cc1c[n+](CC(N)=O)ccc1\C=C\c1cccc2ccccc12
Show InChI InChI=1S/C20H18N2O/c1-15-13-22(14-20(21)23)12-11-16(15)9-10-18-7-4-6-17-5-2-3-8-19(17)18/h2-13H,14H2,1H3,(H-,21,23)/p+1/b10-9+
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n/an/a 340n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of choline acetyltransferase (ChAT) activity


J Med Chem 31: 117-21 (1988)

More data for this
Ligand-Target Pair
Choline Acetyltransferase


(RAT)
BDBM50405569
PNG
(CHEMBL18903)
Show SMILES CCCC[n+]1ccc(\C=C\c2cccc3ccccc23)cc1
Show InChI InChI=1S/C21H22N/c1-2-3-15-22-16-13-18(14-17-22)11-12-20-9-6-8-19-7-4-5-10-21(19)20/h4-14,16-17H,2-3,15H2,1H3/q+1/b12-11+
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n/an/a 370n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of choline acetyltransferase (ChAT) activity


J Med Chem 31: 117-21 (1988)

More data for this
Ligand-Target Pair
Choline Acetyltransferase


(RAT)
BDBM50280248
PNG
(1-Methyl-4-((E)-2-naphthalen-1-yl-vinyl)-pyridiniu...)
Show SMILES C[n+]1ccc(\C=C\c2cccc3ccccc23)cc1
Show InChI InChI=1S/C18H16N/c1-19-13-11-15(12-14-19)9-10-17-7-4-6-16-5-2-3-8-18(16)17/h2-14H,1H3/q+1/b10-9+
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n/an/a 390n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of choline acetyltransferase (ChAT) activity


J Med Chem 31: 117-21 (1988)

More data for this
Ligand-Target Pair
Choline acetylase


(Homo sapiens (Human))
BDBM50407203
PNG
(CHEMBL323262)
Show SMILES Cc1c[n+](C)ccc1\C=C\c1cccc2ccccc12
Show InChI InChI=1S/C19H18N/c1-15-14-20(2)13-12-16(15)10-11-18-8-5-7-17-6-3-4-9-19(17)18/h3-14H,1-2H3/q+1/b11-10+
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n/an/a 400n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of Choline Acetyltransferase


J Med Chem 37: 3128-31 (1994)

More data for this
Ligand-Target Pair
Choline acetylase


(Homo sapiens (Human))
BDBM50280248
PNG
(1-Methyl-4-((E)-2-naphthalen-1-yl-vinyl)-pyridiniu...)
Show SMILES C[n+]1ccc(\C=C\c2cccc3ccccc23)cc1
Show InChI InChI=1S/C18H16N/c1-19-13-11-15(12-14-19)9-10-17-7-4-6-16-5-2-3-8-18(16)17/h2-14H,1H3/q+1/b10-9+
PDB
MMDB

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KEGG

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PC cid
PC sid
UniChem
PubMed
n/an/a 400n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of Choline Acetyltransferase


J Med Chem 37: 3128-31 (1994)

More data for this
Ligand-Target Pair
Choline Acetyltransferase


(RAT)
BDBM50405551
PNG
(CHEMBL279876)
Show SMILES CC[n+]1ccc(\C=C\c2cccc3ccccc23)cc1
Show InChI InChI=1S/C19H18N/c1-2-20-14-12-16(13-15-20)10-11-18-8-5-7-17-6-3-4-9-19(17)18/h3-15H,2H2,1H3/q+1/b11-10+
PDB
MMDB

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PC sid
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n/an/a 860n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of choline acetyltransferase (ChAT) activity


J Med Chem 31: 117-21 (1988)

More data for this
Ligand-Target Pair
Choline Acetyltransferase


(RAT)
BDBM50405552
PNG
(CHEMBL19487)
Show SMILES CCOC(=O)C[n+]1ccc(\C=C\c2cccc3ccccc23)cc1
Show InChI InChI=1S/C21H20NO2/c1-2-24-21(23)16-22-14-12-17(13-15-22)10-11-19-8-5-7-18-6-3-4-9-20(18)19/h3-15H,2,16H2,1H3/q+1/b11-10+
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of choline acetyltransferase (ChAT) activity


J Med Chem 31: 117-21 (1988)

More data for this
Ligand-Target Pair
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