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Articleid 50030028

Compile data set for download or QSAR
Found 11 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
Cholinesterase


(Homo sapiens (human))
BDBM10972
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES CCCCCCCNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1
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Article
n/an/a 0.690n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of human serum Butyrylcholinesterase using butyrylthiocholine as substrate; 0.00029-0.001


Bioorg Med Chem Lett 7: 157-162 (1997)


Article DOI: 10.1016/S0960-894X(96)00592-6
BindingDB Entry DOI: 10.7270/Q2CC10P5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM10972
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES CCCCCCCNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1
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n/an/a 9n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro in rats for the inhibition of brain (striatal) acetylcholinesterase (AChEI) using acetylthiocholine as substrate; 0.0...


Bioorg Med Chem Lett 7: 157-162 (1997)


Article DOI: 10.1016/S0960-894X(96)00592-6
BindingDB Entry DOI: 10.7270/Q2CC10P5
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50290392
PNG
(Benzyl-carbamic acid 1-[(3-fluoro-pyridin-4-yl)-pr...)
Show SMILES CCCN(c1ccncc1F)n1cc(C)c2cc(OC(=O)NCc3ccccc3)ccc12
Show InChI InChI=1S/C25H25FN4O2/c1-3-13-29(24-11-12-27-16-22(24)26)30-17-18(2)21-14-20(9-10-23(21)30)32-25(31)28-15-19-7-5-4-6-8-19/h4-12,14,16-17H,3,13,15H2,1-2H3,(H,28,31)
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n/an/a 27n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of human serum Butyrylcholinesterase using butyrylthiocholine as substrate; 0.01-0.069


Bioorg Med Chem Lett 7: 157-162 (1997)


Article DOI: 10.1016/S0960-894X(96)00592-6
BindingDB Entry DOI: 10.7270/Q2CC10P5
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50290391
PNG
(CHEMBL42531 | Methyl-carbamic acid 1-[(3-fluoro-py...)
Show SMILES CCCN(c1ccncc1F)n1cc(C)c2cc(OC(=O)NC)ccc12
Show InChI InChI=1S/C19H21FN4O2/c1-4-9-23(18-7-8-22-11-16(18)20)24-12-13(2)15-10-14(5-6-17(15)24)26-19(25)21-3/h5-8,10-12H,4,9H2,1-3H3,(H,21,25)
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n/an/a 31n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of human serum Butyrylcholinesterase using butyrylthiocholine as substrate; 0.023-0.041


Bioorg Med Chem Lett 7: 157-162 (1997)


Article DOI: 10.1016/S0960-894X(96)00592-6
BindingDB Entry DOI: 10.7270/Q2CC10P5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50290392
PNG
(Benzyl-carbamic acid 1-[(3-fluoro-pyridin-4-yl)-pr...)
Show SMILES CCCN(c1ccncc1F)n1cc(C)c2cc(OC(=O)NCc3ccccc3)ccc12
Show InChI InChI=1S/C25H25FN4O2/c1-3-13-29(24-11-12-27-16-22(24)26)30-17-18(2)21-14-20(9-10-23(21)30)32-25(31)28-15-19-7-5-4-6-8-19/h4-12,14,16-17H,3,13,15H2,1-2H3,(H,28,31)
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n/an/a 43n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro in rats for the inhibition of brain (striatal) acetylcholinesterase (AChEI) using acetylthiocholine as substrate; 0.0...


Bioorg Med Chem Lett 7: 157-162 (1997)


Article DOI: 10.1016/S0960-894X(96)00592-6
BindingDB Entry DOI: 10.7270/Q2CC10P5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50290391
PNG
(CHEMBL42531 | Methyl-carbamic acid 1-[(3-fluoro-py...)
Show SMILES CCCN(c1ccncc1F)n1cc(C)c2cc(OC(=O)NC)ccc12
Show InChI InChI=1S/C19H21FN4O2/c1-4-9-23(18-7-8-22-11-16(18)20)24-12-13(2)15-10-14(5-6-17(15)24)26-19(25)21-3/h5-8,10-12H,4,9H2,1-3H3,(H,21,25)
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n/an/a 58n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro in rats for the inhibition of brain (striatal) acetylcholinesterase (AChEI) using acetylthiocholine as substrate; 0.0...


Bioorg Med Chem Lett 7: 157-162 (1997)


Article DOI: 10.1016/S0960-894X(96)00592-6
BindingDB Entry DOI: 10.7270/Q2CC10P5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50290389
PNG
(CHEMBL295462 | Methyl-carbamic acid 1-(3-fluoro-py...)
Show SMILES CNC(=O)Oc1ccc2n(Nc3ccncc3F)cc(C)c2c1
Show InChI InChI=1S/C16H15FN4O2/c1-10-9-21(20-14-5-6-19-8-13(14)17)15-4-3-11(7-12(10)15)23-16(22)18-2/h3-9H,1-2H3,(H,18,22)(H,19,20)
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n/an/a 130n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro in rats for the inhibition of brain (striatal) acetylcholinesterase (AChEI) using acetylthiocholine as substrate; 0.0...


Bioorg Med Chem Lett 7: 157-162 (1997)


Article DOI: 10.1016/S0960-894X(96)00592-6
BindingDB Entry DOI: 10.7270/Q2CC10P5
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50290389
PNG
(CHEMBL295462 | Methyl-carbamic acid 1-(3-fluoro-py...)
Show SMILES CNC(=O)Oc1ccc2n(Nc3ccncc3F)cc(C)c2c1
Show InChI InChI=1S/C16H15FN4O2/c1-10-9-21(20-14-5-6-19-8-13(14)17)15-4-3-11(7-12(10)15)23-16(22)18-2/h3-9H,1-2H3,(H,18,22)(H,19,20)
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n/an/a 190n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of human serum Butyrylcholinesterase using butyrylthiocholine as substrate; 0.15-0.22


Bioorg Med Chem Lett 7: 157-162 (1997)


Article DOI: 10.1016/S0960-894X(96)00592-6
BindingDB Entry DOI: 10.7270/Q2CC10P5
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50290390
PNG
(Butyl-carbamic acid 1-[(3-fluoro-pyridin-4-yl)-pro...)
Show SMILES CCCCNC(=O)Oc1ccc2n(cc(C)c2c1)N(CCC)c1ccncc1F
Show InChI InChI=1S/C22H27FN4O2/c1-4-6-10-25-22(28)29-17-7-8-20-18(13-17)16(3)15-27(20)26(12-5-2)21-9-11-24-14-19(21)23/h7-9,11,13-15H,4-6,10,12H2,1-3H3,(H,25,28)
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n/an/a 920n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of human serum Butyrylcholinesterase using butyrylthiocholine as substrate; 0.69-1.2


Bioorg Med Chem Lett 7: 157-162 (1997)


Article DOI: 10.1016/S0960-894X(96)00592-6
BindingDB Entry DOI: 10.7270/Q2CC10P5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50290390
PNG
(Butyl-carbamic acid 1-[(3-fluoro-pyridin-4-yl)-pro...)
Show SMILES CCCCNC(=O)Oc1ccc2n(cc(C)c2c1)N(CCC)c1ccncc1F
Show InChI InChI=1S/C22H27FN4O2/c1-4-6-10-25-22(28)29-17-7-8-20-18(13-17)16(3)15-27(20)26(12-5-2)21-9-11-24-14-19(21)23/h7-9,11,13-15H,4-6,10,12H2,1-3H3,(H,25,28)
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n/an/a 4.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro in rats for the inhibition of brain (striatal) acetylcholinesterase (AChEI) using acetylthiocholine as substrate; 3.3...


Bioorg Med Chem Lett 7: 157-162 (1997)


Article DOI: 10.1016/S0960-894X(96)00592-6
BindingDB Entry DOI: 10.7270/Q2CC10P5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50290393
PNG
(CHEMBL42667 | Heptyl-carbamic acid 1-[(3-fluoro-py...)
Show SMILES CCCCCCCNC(=O)Oc1ccc2n(cc(C)c2c1)N(CCC)c1ccncc1F
Show InChI InChI=1S/C25H33FN4O2/c1-4-6-7-8-9-13-28-25(31)32-20-10-11-23-21(16-20)19(3)18-30(23)29(15-5-2)24-12-14-27-17-22(24)26/h10-12,14,16-18H,4-9,13,15H2,1-3H3,(H,28,31)
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n/an/a 4.30E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro in rats for the inhibition of brain (striatal) acetylcholinesterase (AChEI) using acetylthiocholine as substrate; 21-...


Bioorg Med Chem Lett 7: 157-162 (1997)


Article DOI: 10.1016/S0960-894X(96)00592-6
BindingDB Entry DOI: 10.7270/Q2CC10P5
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%