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Compile Data Set for Download or QSAR

Found 474 hits of ki data for polymerid = 3620,5111   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50005193
PNG
(CHEMBL3099496)
Show SMILES [O-][N+](=O)c1cccc2c(NCCCCCCCCNc3c4CCCCc4nc4ccccc34)c3CCCCc3nc12
Show InChI InChI=1S/C34H41N5O2/c40-39(41)31-21-13-17-27-33(26-16-7-10-20-30(26)38-34(27)31)36-23-12-4-2-1-3-11-22-35-32-24-14-5-8-18-28(24)37-29-19-9-6-15-25(29)32/h5,8,13-14,17-18,21H,1-4,6-7,9-12,15-16,19-20,22-23H2,(H,35,37)(H,36,38)
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0.0600n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human butyrylcholine esterase


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM8971
PNG
(CHEMBL129108 | N-[8-(1,2,3,4-tetrahydroacridin-9-y...)
Show SMILES C(CCCCSc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H41N3S/c1(3-13-23-35-33-25-15-5-9-19-29(25)36-30-20-10-6-16-26(30)33)2-4-14-24-38-34-27-17-7-11-21-31(27)37-32-22-12-8-18-28(32)34/h5,7,9,11,15,17,19,21H,1-4,6,8,10,12-14,16,18,20,22-24H2,(H,35,36)
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0.400n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of Equine Butyrylcholinesterase


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50271367
PNG
(CHEMBL489454 | N-Methyl-N-(1,2,3,4-tetrahydroacrid...)
Show SMILES CN(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H43N5/c1-39(24-12-22-36-34-27-15-4-8-19-31(27)38-32-20-9-5-16-28(32)34)23-11-10-21-35-33-25-13-2-6-17-29(25)37-30-18-7-3-14-26(30)33/h2,4,6,8,13,15,17,19H,3,5,7,9-12,14,16,18,20-24H2,1H3,(H,35,37)(H,36,38)
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0.820n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human butyrylcholine esterase


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50265253
PNG
((S)-2-amino-3-(1H-indol-3-yl)-N-(2-(1,2,3,4-tetrah...)
Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C26H29N5O/c27-21(15-17-16-30-22-10-4-1-7-18(17)22)26(32)29-14-13-28-25-19-8-2-5-11-23(19)31-24-12-6-3-9-20(24)25/h1-2,4-5,7-8,10-11,16,21,30H,3,6,9,12-15,27H2,(H,28,31)(H,29,32)/t21-/m0/s1
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1.33n/an/an/an/an/an/an/an/a



European Research Centre for Drug Discovery and Development (NatSynDrugs)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM8971
PNG
(CHEMBL129108 | N-[8-(1,2,3,4-tetrahydroacridin-9-y...)
Show SMILES C(CCCCSc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H41N3S/c1(3-13-23-35-33-25-15-5-9-19-29(25)36-30-20-10-6-16-26(30)33)2-4-14-24-38-34-27-17-7-11-21-31(27)37-32-22-12-8-18-28(32)34/h5,7,9,11,15,17,19,21H,1-4,6,8,10,12-14,16,18,20,22-24H2,(H,35,36)
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1.65n/an/an/an/an/an/an/an/a



European Research Centre for Drug Discovery and Development (NatSynDrugs)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM8971
PNG
(CHEMBL129108 | N-[8-(1,2,3,4-tetrahydroacridin-9-y...)
Show SMILES C(CCCCSc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H41N3S/c1(3-13-23-35-33-25-15-5-9-19-29(25)36-30-20-10-6-16-26(30)33)2-4-14-24-38-34-27-17-7-11-21-31(27)37-32-22-12-8-18-28(32)34/h5,7,9,11,15,17,19,21H,1-4,6,8,10,12-14,16,18,20,22-24H2,(H,35,36)
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1.70n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human butyrylcholine esterase


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50265256
PNG
((S)-1-(2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethy...)
Show SMILES O=C(NCCCCCNc1c2CCCCc2nc2ccccc12)[C@@H]1CCCN1CCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C38H48N6O/c45-38(41-23-11-1-10-22-39-36-27-13-2-6-17-31(27)42-32-18-7-3-14-28(32)36)35-21-12-25-44(35)26-24-40-37-29-15-4-8-19-33(29)43-34-20-9-5-16-30(34)37/h2,4,6,8,13,15,17,19,35H,1,3,5,7,9-12,14,16,18,20-26H2,(H,39,42)(H,40,43)(H,41,45)/t35-/m0/s1
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1.77n/an/an/an/an/an/an/an/a



European Research Centre for Drug Discovery and Development (NatSynDrugs)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50265252
PNG
((S)-tert-butyl 3-(1H-indol-3-yl)-1-oxo-1-(2-(1,2,3...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C31H37N5O3/c1-31(2,3)39-30(38)36-27(18-20-19-34-24-13-7-4-10-21(20)24)29(37)33-17-16-32-28-22-11-5-8-14-25(22)35-26-15-9-6-12-23(26)28/h4-5,7-8,10-11,13-14,19,27,34H,6,9,12,15-18H2,1-3H3,(H,32,35)(H,33,37)(H,36,38)/t27-/m0/s1
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1.87n/an/an/an/an/an/an/an/a



European Research Centre for Drug Discovery and Development (NatSynDrugs)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM8963
PNG
(CHEMBL32823 | Homodimeric Tacrine Analog 3b | N-[7...)
Show SMILES C(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C33H40N4/c1(2-12-22-34-32-24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)3-13-23-35-33-26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33/h4,6,8,10,14,16,18,20H,1-3,5,7,9,11-13,15,17,19,21-23H2,(H,34,36)(H,35,37)
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2n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of Equine Butyrylcholinesterase


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM8969
PNG
(CHEMBL131410 | N,N-bis[3-(1,2,3,4-tetrahydroacridi...)
Show SMILES CC(=O)N(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H41N5O/c1-24(40)39(22-10-20-35-33-25-12-2-6-16-29(25)37-30-17-7-3-13-26(30)33)23-11-21-36-34-27-14-4-8-18-31(27)38-32-19-9-5-15-28(32)34/h2,4,6,8,12,14,16,18H,3,5,7,9-11,13,15,17,19-23H2,1H3,(H,35,37)(H,36,38)
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2n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of Equine Butyrylcholinesterase


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50027375
PNG
(CHEMBL3338394)
Show SMILES COCCN(C[C@@H]1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2ccccc2c1
Show InChI InChI=1/C29H34N2O2/c1-33-16-15-31(29(32)27-13-12-23-8-2-3-9-24(23)17-27)21-22-7-6-14-30(20-22)28-18-25-10-4-5-11-26(25)19-28/h2-5,8-13,17,22,28H,6-7,14-16,18-21H2,1H3/t22-/s2
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2.70n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BChE at 50 nM by stopped flow apparatus method


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50219206
PNG
(Anthracen-9-yl (10H-phenothiazine-10yl) methanone,...)
Show SMILES O=C(N1c2ccccc2Sc2ccccc12)c1c2ccccc2cc2ccccc12
Show InChI InChI=1S/C27H17NOS/c29-27(26-20-11-3-1-9-18(20)17-19-10-2-4-12-21(19)26)28-22-13-5-7-15-24(22)30-25-16-8-6-14-23(25)28/h1-17H
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3.5n/an/an/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of human plasma BuChE activity


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM8965
PNG
(CHEMBL338755 | Tacrine Dimer 4a | methylbis[3-(1,2...)
Show SMILES CN(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C33H41N5/c1-38(22-10-20-34-32-24-12-2-6-16-28(24)36-29-17-7-3-13-25(29)32)23-11-21-35-33-26-14-4-8-18-30(26)37-31-19-9-5-15-27(31)33/h2,4,6,8,12,14,16,18H,3,5,7,9-11,13,15,17,19-23H2,1H3,(H,34,36)(H,35,37)
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6n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of Equine Butyrylcholinesterase


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
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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7n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of Equine Butyrylcholinesterase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Butyrylcholine esterase


(Homo sapiens (human))
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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7n/an/an/an/an/an/an/an/a



European Research Centre for Drug Discovery and Development (NatSynDrugs)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Butyrylcholine esterase


(Homo sapiens (human))
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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7 -11.1n/an/an/an/an/a8.025



Universita di Siena



Assay Description
The cholinesterase assays were performed using colorimetric method reported by E llman. Inhibition of enzyme activity was measured over a substrate c...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50056112
PNG
(CHEMBL3326702)
Show SMILES COc1cc2cc(C(=O)NCCCCCNc3c4CCCCc4nc4ccccc34)c(=O)oc2cc1OC
Show InChI InChI=1S/C30H33N3O5/c1-36-26-17-19-16-22(30(35)38-25(19)18-27(26)37-2)29(34)32-15-9-3-8-14-31-28-20-10-4-6-12-23(20)33-24-13-7-5-11-21(24)28/h4,6,10,12,16-18H,3,5,7-9,11,13-15H2,1-2H3,(H,31,33)(H,32,34)
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8.10n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human BChE assessed as acetylthiocholine hydrolysis


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50005192
PNG
(CHEMBL3099497)
Show SMILES Nc1cccc2c(NCCCCCCCCNc3c4CCCCc4nc4ccccc34)c3CCCCc3nc12
Show InChI InChI=1S/C34H43N5/c35-28-18-13-17-27-33(26-16-7-10-21-31(26)39-34(27)28)37-23-12-4-2-1-3-11-22-36-32-24-14-5-8-19-29(24)38-30-20-9-6-15-25(30)32/h5,8,13-14,17-19H,1-4,6-7,9-12,15-16,20-23,35H2,(H,36,38)(H,37,39)
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8.30n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human butyrylcholine esterase


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
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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8.70n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human BChE assessed as acetylthiocholine hydrolysis


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Butyrylcholine esterase


(Homo sapiens (human))
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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8.70n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE using acetylthiocholine as substrate


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50308418
PNG
(CHEMBL605824 | N-[2-(N',N'-diisopropylamin...)
Show SMILES CC(C)N(CCNC(=O)N1c2ccccc2Sc2ccccc12)C(C)C
Show InChI InChI=1S/C21H27N3OS/c1-15(2)23(16(3)4)14-13-22-21(25)24-17-9-5-7-11-19(17)26-20-12-8-6-10-18(20)24/h5-12,15-16H,13-14H2,1-4H3,(H,22,25)
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9n/an/an/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of human plasma BuChE by modified Ellman's spectrophotometric method


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50122491
PNG
((1,2,3,4-Tetrahydro-acridin-9-yl)-[5-(1,2,3,4-tetr...)
Show SMILES C(CCNc1c2CCCCc2nc2ccccc12)CCSc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C31H35N3S/c1(10-20-32-30-22-12-2-6-16-26(22)33-27-17-7-3-13-23(27)30)11-21-35-31-24-14-4-8-18-28(24)34-29-19-9-5-15-25(29)31/h2,4,6,8,12,14,16,18H,1,3,5,7,9-11,13,15,17,19-21H2,(H,32,33)
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10n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of Equine Butyrylcholinesterase


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50122492
PNG
(CHEMBL131386 | N-[3-(6,8-Dichloro-1,2,3,4-tetrahyd...)
Show SMILES CN(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2cc(Cl)cc(Cl)c12
Show InChI InChI=1S/C33H39Cl2N5/c1-40(18-8-16-36-32-23-10-2-5-13-27(23)38-28-14-6-3-11-24(28)32)19-9-17-37-33-25-12-4-7-15-29(25)39-30-21-22(34)20-26(35)31(30)33/h2,5,10,13,20-21H,3-4,6-9,11-12,14-19H2,1H3,(H,36,38)(H,37,39)
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11n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of Equine Butyrylcholinesterase


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50265254
PNG
((S)-tert-butyl 1,5-dioxo-1,5-bis(2-(1,2,3,4-tetrah...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](CCC(=O)NCCNc1c2CCCCc2nc2ccccc12)C(=O)NCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C40H51N7O4/c1-40(2,3)51-39(50)47-34(38(49)44-25-24-43-37-28-14-6-10-18-32(28)46-33-19-11-7-15-29(33)37)20-21-35(48)41-22-23-42-36-26-12-4-8-16-30(26)45-31-17-9-5-13-27(31)36/h4,6,8,10,12,14,16,18,34H,5,7,9,11,13,15,17,19-25H2,1-3H3,(H,41,48)(H,42,45)(H,43,46)(H,44,49)(H,47,50)/t34-/m0/s1
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12.6n/an/an/an/an/an/an/an/a



European Research Centre for Drug Discovery and Development (NatSynDrugs)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50056107
PNG
(CHEMBL3326704)
Show SMILES O=C(NCCCCCCNc1c2CCCCc2nc2ccccc12)c1cc2ccccc2oc1=O
Show InChI InChI=1S/C29H31N3O3/c33-28(23-19-20-11-3-8-16-26(20)35-29(23)34)31-18-10-2-1-9-17-30-27-21-12-4-6-14-24(21)32-25-15-7-5-13-22(25)27/h3-4,6,8,11-12,14,16,19H,1-2,5,7,9-10,13,15,17-18H2,(H,30,32)(H,31,33)
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16n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human BChE assessed as acetylthiocholine hydrolysis


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50219206
PNG
(Anthracen-9-yl (10H-phenothiazine-10yl) methanone,...)
Show SMILES O=C(N1c2ccccc2Sc2ccccc12)c1c2ccccc2cc2ccccc12
Show InChI InChI=1S/C27H17NOS/c29-27(26-20-11-3-1-9-18(20)17-19-10-2-4-12-21(19)26)28-22-13-5-7-15-24(22)30-25-16-8-6-14-23(25)28/h1-17H
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16n/an/an/an/an/an/an/an/a



Dalhousie University



Assay Description
Inhibition constant using AChE or BuChE.


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50056109
PNG
(CHEMBL3326709)
Show SMILES FC(F)(F)Oc1ccc2oc(=O)c(cc2c1)C(=O)NCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C30H30F3N3O4/c31-30(32,33)40-20-13-14-26-19(17-20)18-23(29(38)39-26)28(37)35-16-8-2-1-7-15-34-27-21-9-3-5-11-24(21)36-25-12-6-4-10-22(25)27/h3,5,9,11,13-14,17-18H,1-2,4,6-8,10,12,15-16H2,(H,34,36)(H,35,37)
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18n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human BChE assessed as acetylthiocholine hydrolysis


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM10595
PNG
((9E)-7-(7-(1,2,3,4-Tetrahydroacridin-9-ylamino)hep...)
Show SMILES COC(=O)C12CC(CC(C=C(C)C1)C2=CC)NCCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H47N3O2/c1-4-29-25-20-24(2)22-34(29,33(38)39-3)23-26(21-25)35-18-12-6-5-7-13-19-36-32-27-14-8-10-16-30(27)37-31-17-11-9-15-28(31)32/h4,8,10,14,16,20,25-26,35H,5-7,9,11-13,15,17-19,21-23H2,1-3H3,(H,36,37)/b29-4+
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19.5 -10.5n/an/an/an/an/a8.025



Universita di Siena



Assay Description
The cholinesterase assays were performed using colorimetric method reported by E llman. Inhibition of enzyme activity was measured over a substrate c...


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50056122
PNG
(CHEMBL3326705)
Show SMILES COc1ccc2cc(C(=O)NCCCCCCNc3c4CCCCc4nc4ccccc34)c(=O)oc2c1
Show InChI InChI=1S/C30H33N3O4/c1-36-21-15-14-20-18-24(30(35)37-27(20)19-21)29(34)32-17-9-3-2-8-16-31-28-22-10-4-6-12-25(22)33-26-13-7-5-11-23(26)28/h4,6,10,12,14-15,18-19H,2-3,5,7-9,11,13,16-17H2,1H3,(H,31,33)(H,32,34)
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20n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human BChE assessed as acetylthiocholine hydrolysis


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50308420
PNG
(CHEMBL589563 | N-[2-(Piperidinyl)ethyl]-10H-phenot...)
Show SMILES O=C(NCCN1CCCCC1)N1c2ccccc2Sc2ccccc12
Show InChI InChI=1S/C20H23N3OS/c24-20(21-12-15-22-13-6-1-7-14-22)23-16-8-2-4-10-18(16)25-19-11-5-3-9-17(19)23/h2-5,8-11H,1,6-7,12-15H2,(H,21,24)
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20n/an/an/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of human plasma BuChE by modified Ellman's spectrophotometric method


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM8958
PNG
(10-(2-diethylaminopropyl)phenothiazine | CHEMBL120...)
Show SMILES CCN(CC)C(C)CN1c2ccccc2Sc2ccccc12
Show InChI InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3
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20n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibitory activity against Equine Butyrylcholinesterase


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50056119
PNG
(CHEMBL3326710)
Show SMILES O=C(NCCCCCCCNc1c2CCCCc2nc2ccccc12)c1cc2ccccc2oc1=O
Show InChI InChI=1S/C30H33N3O3/c34-29(24-20-21-12-4-9-17-27(21)36-30(24)35)32-19-11-3-1-2-10-18-31-28-22-13-5-7-15-25(22)33-26-16-8-6-14-23(26)28/h4-5,7,9,12-13,15,17,20H,1-3,6,8,10-11,14,16,18-19H2,(H,31,33)(H,32,34)
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20n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human BChE assessed as acetylthiocholine hydrolysis


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM10593
PNG
((9E)-N1-(7-(1,2,3,4-Tetrahydroacridin-9-ylamino)he...)
Show SMILES CC=C1C2C=C(C)CC1(N)CC(NCCCCCCCNc1c3CCCCc3nc3ccccc13)C2(C)C
Show InChI InChI=1S/C34H50N4/c1-5-27-28-21-24(2)22-34(27,35)23-31(33(28,3)4)36-19-13-7-6-8-14-20-37-32-25-15-9-11-17-29(25)38-30-18-12-10-16-26(30)32/h5,9,11,15,17,21,28,31,36H,6-8,10,12-14,16,18-20,22-23,35H2,1-4H3,(H,37,38)/b27-5+
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20.8 -10.5n/an/an/an/an/a8.025



Universita di Siena



Assay Description
The cholinesterase assays were performed using colorimetric method reported by E llman. Inhibition of enzyme activity was measured over a substrate c...


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50308418
PNG
(CHEMBL605824 | N-[2-(N',N'-diisopropylamin...)
Show SMILES CC(C)N(CCNC(=O)N1c2ccccc2Sc2ccccc12)C(C)C
Show InChI InChI=1S/C21H27N3OS/c1-15(2)23(16(3)4)14-13-22-21(25)24-17-9-5-7-11-19(17)26-20-12-8-6-10-18(20)24/h5-12,15-16H,13-14H2,1-4H3,(H,22,25)
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21n/an/an/an/an/an/an/an/a



Dalhousie University



Assay Description
Inhibition constant using AChE or BuChE.


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50005188
PNG
(CHEMBL3099500)
Show SMILES CN(CCCCNc1c2CCCCc2nc2c(NC(=O)CNC(=O)CC[C@H](NC(=O)CNC(=O)OCc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)OCc3ccccc3)cccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C67H78N10O8/c1-77(40-20-38-69-62-49-27-11-14-31-53(49)72-54-32-15-12-28-50(54)62)39-18-17-37-68-63-51-29-13-16-33-55(51)75-64-52(63)30-19-34-56(64)73-60(79)42-70-59(78)36-35-57(74-61(80)43-71-67(83)85-45-48-25-9-4-10-26-48)65(81)76-58(41-46-21-5-2-6-22-46)66(82)84-44-47-23-7-3-8-24-47/h2-11,14,19,21-27,30-31,34,57-58H,12-13,15-18,20,28-29,32-33,35-45H2,1H3,(H,68,75)(H,69,72)(H,70,78)(H,71,83)(H,73,79)(H,74,80)(H,76,81)/t57-,58-/m0/s1
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21n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human butyrylcholine esterase


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50056108
PNG
(CHEMBL3326707)
Show SMILES Cc1ccc2oc(=O)c(cc2c1)C(=O)NCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C30H33N3O3/c1-20-14-15-27-21(18-20)19-24(30(35)36-27)29(34)32-17-9-3-2-8-16-31-28-22-10-4-6-12-25(22)33-26-13-7-5-11-23(26)28/h4,6,10,12,14-15,18-19H,2-3,5,7-9,11,13,16-17H2,1H3,(H,31,33)(H,32,34)
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23n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human BChE assessed as acetylthiocholine hydrolysis


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50056121
PNG
(CHEMBL3326706)
Show SMILES COc1ccc2oc(=O)c(cc2c1)C(=O)NCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C30H33N3O4/c1-36-21-14-15-27-20(18-21)19-24(30(35)37-27)29(34)32-17-9-3-2-8-16-31-28-22-10-4-6-12-25(22)33-26-13-7-5-11-23(26)28/h4,6,10,12,14-15,18-19H,2-3,5,7-9,11,13,16-17H2,1H3,(H,31,33)(H,32,34)
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24n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human BChE assessed as acetylthiocholine hydrolysis


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50265255
PNG
((S)-2-amino-N1,N5-bis(2-(1,2,3,4-tetrahydroacridin...)
Show SMILES N[C@@H](CCC(=O)NCCNc1c2CCCCc2nc2ccccc12)C(=O)NCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C35H43N7O2/c36-27(35(44)40-22-21-39-34-25-11-3-7-15-30(25)42-31-16-8-4-12-26(31)34)17-18-32(43)37-19-20-38-33-23-9-1-5-13-28(23)41-29-14-6-2-10-24(29)33/h1,3,5,7,9,11,13,15,27H,2,4,6,8,10,12,14,16-22,36H2,(H,37,43)(H,38,41)(H,39,42)(H,40,44)/t27-/m0/s1
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25.1n/an/an/an/an/an/an/an/a



European Research Centre for Drug Discovery and Development (NatSynDrugs)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50027377
PNG
(CHEMBL3338395)
Show SMILES COCCN(C[C@H]1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2ccccc2c1
Show InChI InChI=1/C29H34N2O2/c1-33-16-15-31(29(32)27-13-12-23-8-2-3-9-24(23)17-27)21-22-7-6-14-30(20-22)28-18-25-10-4-5-11-26(25)19-28/h2-5,8-13,17,22,28H,6-7,14-16,18-21H2,1H3/t22-/s2
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27n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BChE at 50 nM by stopped flow apparatus method


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50219208
PNG
(2-(naphthalen-2-yl)-1-(10H-phenothiazin-10-yl)etha...)
Show SMILES O=C(Cc1ccc2ccccc2c1)N1c2ccccc2Sc2ccccc12
Show InChI InChI=1S/C24H17NOS/c26-24(16-17-13-14-18-7-1-2-8-19(18)15-17)25-20-9-3-5-11-22(20)27-23-12-6-4-10-21(23)25/h1-15H,16H2
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28n/an/an/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of human plasma BuChE activity


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50056115
PNG
(CHEMBL3326699)
Show SMILES COc1ccc2cc(C(=O)NCCCCCNc3c4CCCCc4nc4ccccc34)c(=O)oc2c1
Show InChI InChI=1S/C29H31N3O4/c1-35-20-14-13-19-17-23(29(34)36-26(19)18-20)28(33)31-16-8-2-7-15-30-27-21-9-3-5-11-24(21)32-25-12-6-4-10-22(25)27/h3,5,9,11,13-14,17-18H,2,4,6-8,10,12,15-16H2,1H3,(H,30,32)(H,31,33)
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30n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human BChE assessed as acetylthiocholine hydrolysis


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM10594
PNG
((9E)-N1-(7-(1,2,3,4-Tetrahydroacridin-9-ylamino)he...)
Show SMILES CC=C1C2CC(CC1(N)CC(C)=C2)NCCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C32H46N4/c1-3-28-24-19-23(2)21-32(28,33)22-25(20-24)34-17-11-5-4-6-12-18-35-31-26-13-7-9-15-29(26)36-30-16-10-8-14-27(30)31/h3,7,9,13,15,19,24-25,34H,4-6,8,10-12,14,16-18,20-22,33H2,1-2H3,(H,35,36)/b28-3+
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30.8 -10.2n/an/an/an/an/a8.025



Universita di Siena



Assay Description
The cholinesterase assays were performed using colorimetric method reported by E llman. Inhibition of enzyme activity was measured over a substrate c...


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50056120
PNG
(CHEMBL3326708)
Show SMILES COc1cc2cc(C(=O)NCCCCCCNc3c4CCCCc4nc4ccccc34)c(=O)oc2cc1OC
Show InChI InChI=1S/C31H35N3O5/c1-37-27-18-20-17-23(31(36)39-26(20)19-28(27)38-2)30(35)33-16-10-4-3-9-15-32-29-21-11-5-7-13-24(21)34-25-14-8-6-12-22(25)29/h5,7,11,13,17-19H,3-4,6,8-10,12,14-16H2,1-2H3,(H,32,34)(H,33,35)
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31n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human BChE assessed as acetylthiocholine hydrolysis


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50056106
PNG
(CHEMBL3326698)
Show SMILES O=C(NCCCCCNc1c2CCCCc2nc2ccccc12)c1cc2ccccc2oc1=O
Show InChI InChI=1S/C28H29N3O3/c32-27(22-18-19-10-2-7-15-25(19)34-28(22)33)30-17-9-1-8-16-29-26-20-11-3-5-13-23(20)31-24-14-6-4-12-21(24)26/h2-3,5,7,10-11,13,15,18H,1,4,6,8-9,12,14,16-17H2,(H,29,31)(H,30,32)
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32n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human BChE assessed as acetylthiocholine hydrolysis


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50056113
PNG
(CHEMBL3326701)
Show SMILES Cc1ccc2oc(=O)c(cc2c1)C(=O)NCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C29H31N3O3/c1-19-13-14-26-20(17-19)18-23(29(34)35-26)28(33)31-16-8-2-7-15-30-27-21-9-3-5-11-24(21)32-25-12-6-4-10-22(25)27/h3,5,9,11,13-14,17-18H,2,4,6-8,10,12,15-16H2,1H3,(H,30,32)(H,31,33)
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32n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human BChE assessed as acetylthiocholine hydrolysis


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50056123
PNG
(CHEMBL3326703)
Show SMILES FC(F)(F)Oc1ccc2oc(=O)c(cc2c1)C(=O)NCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C29H28F3N3O4/c30-29(31,32)39-19-12-13-25-18(16-19)17-22(28(37)38-25)27(36)34-15-7-1-6-14-33-26-20-8-2-4-10-23(20)35-24-11-5-3-9-21(24)26/h2,4,8,10,12-13,16-17H,1,3,5-7,9,11,14-15H2,(H,33,35)(H,34,36)
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33n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human BChE assessed as acetylthiocholine hydrolysis


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50056114
PNG
(CHEMBL3326700)
Show SMILES COc1ccc2oc(=O)c(cc2c1)C(=O)NCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C29H31N3O4/c1-35-20-13-14-26-19(17-20)18-23(29(34)36-26)28(33)31-16-8-2-7-15-30-27-21-9-3-5-11-24(21)32-25-12-6-4-10-22(25)27/h3,5,9,11,13-14,17-18H,2,4,6-8,10,12,15-16H2,1H3,(H,30,32)(H,31,33)
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34n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human BChE assessed as acetylthiocholine hydrolysis


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50056110
PNG
(CHEMBL3327246)
Show SMILES COc1ccc2oc(=O)c(cc2c1)C(=O)NCCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C31H35N3O4/c1-37-22-15-16-28-21(19-22)20-25(31(36)38-28)30(35)33-18-10-4-2-3-9-17-32-29-23-11-5-7-13-26(23)34-27-14-8-6-12-24(27)29/h5,7,11,13,15-16,19-20H,2-4,6,8-10,12,14,17-18H2,1H3,(H,32,34)(H,33,35)
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35n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human BChE assessed as acetylthiocholine hydrolysis


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM8970
PNG
(CHEMBL51197 | N-[7-(1,2,3,4-tetrahydroacridin-9-yl...)
Show SMILES C(CCCNc1c2CCCCc2nc2ccccc12)CCCSc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C33H39N3S/c1(2-12-22-34-32-24-14-4-8-18-28(24)35-29-19-9-5-15-25(29)32)3-13-23-37-33-26-16-6-10-20-30(26)36-31-21-11-7-17-27(31)33/h4,6,8,10,14,16,18,20H,1-3,5,7,9,11-13,15,17,19,21-23H2,(H,34,35)
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35n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of Equine Butyrylcholinesterase


Citation and Details
More data for this
Ligand-Target Pair
Butyrylcholine esterase


(Homo sapiens (human))
BDBM50056118
PNG
(CHEMBL3326711)
Show SMILES COc1ccc2cc(C(=O)NCCCCCCCNc3c4CCCCc4nc4ccccc34)c(=O)oc2c1
Show InChI InChI=1S/C31H35N3O4/c1-37-22-16-15-21-19-25(31(36)38-28(21)20-22)30(35)33-18-10-4-2-3-9-17-32-29-23-11-5-7-13-26(23)34-27-14-8-6-12-24(27)29/h5,7,11,13,15-16,19-20H,2-4,6,8-10,12,14,17-18H2,1H3,(H,32,34)(H,33,35)
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35n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human BChE assessed as acetylthiocholine hydrolysis


Citation and Details
More data for this
Ligand-Target Pair
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