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Articleid 50030168

Compile data set for download or QSAR
Found 13 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50004000
PNG
((3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydro...)
Show SMILES CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 |r|
Show InChI InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE

J Nat Prod 59: 890-893 (1996)


Article DOI: 10.1021/np960070c
BindingDB Entry DOI: 10.7270/Q2KH0NBD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50292343
PNG
(16-decarbomethoxyvinervine | CHEMBL457381)
Show SMILES COc1cccc2c1N[C@H]1C[C@H]3C[C@@H]4N(CC[C@]214)C\C3=C\C |r|
Show InChI InChI=1S/C19H24N2O/c1-3-12-11-21-8-7-19-14-5-4-6-15(22-2)18(14)20-16(19)9-13(12)10-17(19)21/h3-6,13,16-17,20H,7-11H2,1-2H3/b12-3-/t13?,16-,17?,19-/m0/s1
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n/an/a 5.70E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE

J Nat Prod 59: 890-893 (1996)


Article DOI: 10.1021/np960070c
BindingDB Entry DOI: 10.7270/Q2KH0NBD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50292341
PNG
(CHEMBL508920 | tubotaiwine)
Show SMILES CC[C@@H]1[C@H]2N3CC[C@@]22C(=Nc4ccccc24)C([C@H]1CC3)C(=O)OC |r,c:9,THB:5:4:2:7.8.16|
Show InChI InChI=1S/C20H24N2O2/c1-3-12-13-8-10-22-11-9-20(18(12)22)14-6-4-5-7-15(14)21-17(20)16(13)19(23)24-2/h4-7,12-13,16,18H,3,8-11H2,1-2H3/t12-,13-,16?,18+,20+/m0/s1
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n/an/a 1.08E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE

J Nat Prod 59: 890-893 (1996)


Article DOI: 10.1021/np960070c
BindingDB Entry DOI: 10.7270/Q2KH0NBD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50292339
PNG
(10-methyl-N1-methylpericylivine | CHEMBL463771)
Show SMILES COC(=O)C1[C@@H]2Cc3c([C@@H]4C[C@@H]1\C(CN24)=C\C)n(C)c1ccc(OC)cc31 |r,TLB:15:12:9.10:5.4,THB:13:14:8.7.6:10.11.4|
Show InChI InChI=1S/C22H26N2O3/c1-5-12-11-24-18-10-16-15-8-13(26-3)6-7-17(15)23(2)21(16)19(24)9-14(12)20(18)22(25)27-4/h5-8,14,18-20H,9-11H2,1-4H3/b12-5+/t14-,18+,19+,20?/m1/s1
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n/an/a 1.35E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE

J Nat Prod 59: 890-893 (1996)


Article DOI: 10.1021/np960070c
BindingDB Entry DOI: 10.7270/Q2KH0NBD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50292337
PNG
(CHEMBL516846 | crooksidine)
Show SMILES CC[C@@H]1CCCN(CCc2c([nH]c3ccccc23)C(C)=O)C1 |r|
Show InChI InChI=1S/C19H26N2O/c1-3-15-7-6-11-21(13-15)12-10-17-16-8-4-5-9-18(16)20-19(17)14(2)22/h4-5,8-9,15,20H,3,6-7,10-13H2,1-2H3/t15-/m1/s1
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n/an/a 1.75E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE

J Nat Prod 59: 890-893 (1996)


Article DOI: 10.1021/np960070c
BindingDB Entry DOI: 10.7270/Q2KH0NBD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50292347
PNG
(CHEMBL462958 | akuammidine)
Show SMILES COC(=O)C1(O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H]3C[C@@H]1\C(CN23)=C/C |r,TLB:23:20:17.18:6.4,THB:21:22:7.9.8:18.19.4|
Show InChI InChI=1S/C20H22N2O3/c1-3-11-10-22-16-9-14(11)20(24,19(23)25-2)17(22)8-13-12-6-4-5-7-15(12)21-18(13)16/h3-7,14,16-17,21,24H,8-10H2,1-2H3/b11-3-/t14-,16+,17+,20?/m1/s1
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n/an/a 1.88E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE

J Nat Prod 59: 890-893 (1996)


Article DOI: 10.1021/np960070c
BindingDB Entry DOI: 10.7270/Q2KH0NBD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50292346
PNG
(CHEMBL518834 | cimicidine)
Show SMILES CCC(=O)N1[C@@H]2CC[C@]34CC(=O)O[C@@]33N(CC[C@@]23c2ccc(OC)c(O)c12)CCC4 |r|
Show InChI InChI=1S/C23H28N2O5/c1-3-17(26)25-16-7-9-21-8-4-11-24-12-10-22(16,23(21,24)30-18(27)13-21)14-5-6-15(29-2)20(28)19(14)25/h5-6,16,28H,3-4,7-13H2,1-2H3/t16-,21-,22-,23+/m1/s1
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n/an/a 1.97E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE

J Nat Prod 59: 890-893 (1996)


Article DOI: 10.1021/np960070c
BindingDB Entry DOI: 10.7270/Q2KH0NBD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50292338
PNG
(CHEMBL463772 | decarbomethoxytetrahydrosecodine)
Show SMILES CCC1CCCN(CCc2c(CC)[nH]c3ccccc23)C1
Show InChI InChI=1S/C19H28N2/c1-3-15-8-7-12-21(14-15)13-11-17-16-9-5-6-10-19(16)20-18(17)4-2/h5-6,9-10,15,20H,3-4,7-8,11-14H2,1-2H3
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n/an/a 2.03E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE

J Nat Prod 59: 890-893 (1996)


Article DOI: 10.1021/np960070c
BindingDB Entry DOI: 10.7270/Q2KH0NBD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50292340
PNG
(AKUAMMICINE | CHEMBL508955)
Show SMILES COC(=O)C1[C@H]2C[C@@H]3N(CC[C@]33C1=Nc1ccccc31)C\C2=C\C |r,t:14|
Show InChI InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)17(19(23)24-2)13(12)10-16(20)22/h3-7,13,16-17H,8-11H2,1-2H3/b12-3-/t13-,16-,17?,20+/m0/s1
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n/an/a 2.21E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE

J Nat Prod 59: 890-893 (1996)


Article DOI: 10.1021/np960070c
BindingDB Entry DOI: 10.7270/Q2KH0NBD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50292344
PNG
(CHEMBL509289 | haplophytine)
Show SMILES COc1c2N(C)[C@@H]3C=C[C@]45CC(=O)O[C@@]44N(CC[C@@]34c2cc(c1OC)[C@@]12CCN(C)[C@]3(CCC(=O)N3c3c(O)cccc13)C2=O)CCC5 |r,c:7,TLB:44:43:28.27.26:35.42.36|
Show InChI InChI=1S/C37H40N4O7/c1-38-17-14-34(21-7-5-8-24(42)28(21)41-26(43)10-13-36(38,41)32(34)45)23-19-22-29(31(47-4)30(23)46-3)39(2)25-9-12-33-11-6-16-40-18-15-35(22,25)37(33,40)48-27(44)20-33/h5,7-9,12,19,25,42H,6,10-11,13-18,20H2,1-4H3/t25-,33-,34-,35-,36+,37+/m1/s1
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n/an/a 2.25E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE

J Nat Prod 59: 890-893 (1996)


Article DOI: 10.1021/np960070c
BindingDB Entry DOI: 10.7270/Q2KH0NBD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50292345
PNG
(CHEMBL510183 | cimicine)
Show SMILES CCC(=O)N1[C@@H]2CC[C@]34CC(=O)O[C@@]33N(CC[C@@]23c2cccc(O)c12)CCC4 |r|
Show InChI InChI=1S/C22H26N2O4/c1-2-17(26)24-16-7-9-20-8-4-11-23-12-10-21(16,22(20,23)28-18(27)13-20)14-5-3-6-15(25)19(14)24/h3,5-6,16,25H,2,4,7-13H2,1H3/t16-,20-,21-,22+/m1/s1
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n/an/a 2.41E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE

J Nat Prod 59: 890-893 (1996)


Article DOI: 10.1021/np960070c
BindingDB Entry DOI: 10.7270/Q2KH0NBD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50292342
PNG
(CHEMBL455878 | lanceomagine)
Show SMILES COC(=O)[C@]12[C@@H]3O[C@]4(O)[C@@H]5C[C@H]1\C(CN5CC[C@@]24c1ccccc1N3C)=C/C |r,TLB:5:4:7:16.15.14,24:5:17:9.11.10,14:9:17:5.6,12:11:17:5.6,2:4:23.18.24:7.6,2:4:7:16.15.14,18:17:9.11.10:5.6,THB:16:17:9.11.10:5.6,12:11:7:16.15.14|
Show InChI InChI=1S/C22H26N2O4/c1-4-13-12-24-10-9-20-14-7-5-6-8-16(14)23(2)18-21(20,19(25)27-3)15(13)11-17(24)22(20,26)28-18/h4-8,15,17-18,26H,9-12H2,1-3H3/b13-4-/t15?,17-,18-,20+,21+,22+/m0/s1
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n/an/a 3.83E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE

J Nat Prod 59: 890-893 (1996)


Article DOI: 10.1021/np960070c
BindingDB Entry DOI: 10.7270/Q2KH0NBD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50013515
PNG
((+)-yohimbine | (16alpha,17alpha)-17-hydroxyyohimb...)
Show SMILES COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 |r|
Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1
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n/an/a 4.31E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE

J Nat Prod 59: 890-893 (1996)


Article DOI: 10.1021/np960070c
BindingDB Entry DOI: 10.7270/Q2KH0NBD
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%