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Patent code US9663465

Compile Data Set for Download or QSAR
Found 50 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
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50079375
PNG
(CHEMBL3417008 | US9663465, 20)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)OCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C21H31ClN2O3/c1-26-20-12-19(23)18(22)11-17(20)21(25)27-14-16-7-9-24(10-8-16)13-15-5-3-2-4-6-15/h11-12,15-16H,2-10,13-14,23H2,1H3
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0.900n/an/an/an/an/an/an/an/a



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US Patent


Assay Description
Prior to these competition studies, a series of saturation curves were performed in order to check whether the pharmacological parameters Kd, Bmax an...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM327460
PNG
(4-amino-5-chloro-[[1-(cyclohexylmethyl)-4-piperidy...)
Show SMILES COc1c(CC2CCN(CC3CCCCC3)CC2)c(N)c(Cl)cc1C(N)=O
Show InChI InChI=1S/C21H32ClN3O2/c1-27-20-16(19(23)18(22)12-17(20)21(24)26)11-14-7-9-25(10-8-14)13-15-5-3-2-4-6-15/h12,14-15H,2-11,13,23H2,1H3,(H2,24,26)
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2.30n/an/an/an/an/an/an/an/a



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US Patent


Assay Description
Prior to these competition studies, a series of saturation curves were performed in order to check whether the pharmacological parameters Kd, Bmax an...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM327456
PNG
(1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-[(piperi...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCNCC2)CC1
Show InChI InChI=1S/C21H32ClN3O2/c1-27-21-13-19(23)18(22)12-17(21)20(26)3-2-15-6-10-25(11-7-15)14-16-4-8-24-9-5-16/h12-13,15-16,24H,2-11,14,23H2,1H3
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2.5n/an/an/an/an/an/an/an/a



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US Patent


Assay Description
Prior to these competition studies, a series of saturation curves were performed in order to check whether the pharmacological parameters Kd, Bmax an...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM327466
PNG
(1-[4-amino-5-chloro-2-(2-fluoroéthoxy)phenyl]-3-[1...)
Show SMILES Nc1cc(OCCF)c(cc1Cl)C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C23H34ClFN2O2/c24-20-14-19(23(15-21(20)26)29-13-10-25)22(28)7-6-17-8-11-27(12-9-17)16-18-4-2-1-3-5-18/h14-15,17-18H,1-13,16,26H2
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2.5n/an/an/an/an/an/an/an/a



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US Patent


Assay Description
Prior to these competition studies, a series of saturation curves were performed in order to check whether the pharmacological parameters Kd, Bmax an...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50079365
PNG
(CHEMBL3416996 | US9663465, 8)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCC2)CC1
Show InChI InChI=1S/C21H31ClN2O2/c1-26-21-13-19(23)18(22)12-17(21)20(25)7-6-15-8-10-24(11-9-15)14-16-4-2-3-5-16/h12-13,15-16H,2-11,14,23H2,1H3
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3n/an/an/an/an/an/an/an/a



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Assay Description
Prior to these competition studies, a series of saturation curves were performed in order to check whether the pharmacological parameters Kd, Bmax an...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM327448
PNG
(1-(4-amino-5-fluoro-2-methoxyphenyl)-3-[1-(cyclohe...)
Show SMILES COc1cc(N)c(F)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C22H33FN2O2/c1-27-22-14-20(24)19(23)13-18(22)21(26)8-7-16-9-11-25(12-10-16)15-17-5-3-2-4-6-17/h13-14,16-17H,2-12,15,24H2,1H3
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3.80n/an/an/an/an/an/an/an/a



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Assay Description
Prior to these competition studies, a series of saturation curves were performed in order to check whether the pharmacological parameters Kd, Bmax an...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50079366
PNG
(CHEMBL3416997 | US9663465, 12)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCCC2)CC1
Show InChI InChI=1S/C23H35ClN2O2/c1-28-23-15-21(25)20(24)14-19(23)22(27)9-8-17-10-12-26(13-11-17)16-18-6-4-2-3-5-7-18/h14-15,17-18H,2-13,16,25H2,1H3
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3.90n/an/an/an/an/an/an/an/a



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Assay Description
Prior to these competition studies, a series of saturation curves were performed in order to check whether the pharmacological parameters Kd, Bmax an...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM327461
PNG
(4-amino-5-bromo-N-[[1-(cyclohexylmethyl)-4-piperid...)
Show SMILES COc1cc(N)c(Br)cc1C(=O)NCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C21H32BrN3O2/c1-27-20-12-19(23)18(22)11-17(20)21(26)24-13-15-7-9-25(10-8-15)14-16-5-3-2-4-6-16/h11-12,15-16H,2-10,13-14,23H2,1H3,(H,24,26)
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5.40n/an/an/an/an/an/an/an/a



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Assay Description
Prior to these competition studies, a series of saturation curves were performed in order to check whether the pharmacological parameters Kd, Bmax an...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50079362
PNG
(CHEMBL3417009 | US9663465, 9)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C22H33ClN2O2/c1-27-22-14-20(24)19(23)13-18(22)21(26)8-7-16-9-11-25(12-10-16)15-17-5-3-2-4-6-17/h13-14,16-17H,2-12,15,24H2,1H3
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7.10n/an/an/an/an/an/an/an/a



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Assay Description
Prior to these competition studies, a series of saturation curves were performed in order to check whether the pharmacological parameters Kd, Bmax an...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50079369
PNG
(CHEMBL3417000 | US9663465, 11)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2C)CC1
Show InChI InChI=1S/C23H35ClN2O2/c1-16-5-3-4-6-18(16)15-26-11-9-17(10-12-26)7-8-22(27)19-13-20(24)21(25)14-23(19)28-2/h13-14,16-18H,3-12,15,25H2,1-2H3
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8n/an/an/an/an/an/an/an/a



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Assay Description
Prior to these competition studies, a series of saturation curves were performed in order to check whether the pharmacological parameters Kd, Bmax an...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50079368
PNG
(CHEMBL3416999 | US9663465, 16)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CCC2CCCCC2)CC1
Show InChI InChI=1S/C23H35ClN2O2/c1-28-23-16-21(25)20(24)15-19(23)22(27)8-7-18-10-13-26(14-11-18)12-9-17-5-3-2-4-6-17/h15-18H,2-14,25H2,1H3
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8.20n/an/an/an/an/an/an/an/a



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Assay Description
Prior to these competition studies, a series of saturation curves were performed in order to check whether the pharmacological parameters Kd, Bmax an...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50079364
PNG
(CHEMBL3416995 | US9663465, 7)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCC2)CC1
Show InChI InChI=1S/C20H29ClN2O2/c1-25-20-12-18(22)17(21)11-16(20)19(24)6-5-14-7-9-23(10-8-14)13-15-3-2-4-15/h11-12,14-15H,2-10,13,22H2,1H3
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8.80n/an/an/an/an/an/an/an/a



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Assay Description
Prior to these competition studies, a series of saturation curves were performed in order to check whether the pharmacological parameters Kd, Bmax an...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM327445
PNG
(1-(4-amino-5-bromo-2-methoxyphenyl)-3-[1-butyl-4-p...)
Show SMILES CCCCN1CCC(CCC(=O)c2cc(Br)ccc2OC)CC1
Show InChI InChI=1S/C19H28BrNO2/c1-3-4-11-21-12-9-15(10-13-21)5-7-18(22)17-14-16(20)6-8-19(17)23-2/h6,8,14-15H,3-5,7,9-13H2,1-2H3
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8.90n/an/an/an/an/an/an/an/a



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Assay Description
Prior to these competition studies, a series of saturation curves were performed in order to check whether the pharmacological parameters Kd, Bmax an...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM327465
PNG
(1-(4-amino-5-chloro-2-éthoxyphenyl)-3-[1-(cyclohex...)
Show SMILES CCOc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C23H35ClN2O2/c1-2-28-23-15-21(25)20(24)14-19(23)22(27)9-8-17-10-12-26(13-11-17)16-18-6-4-3-5-7-18/h14-15,17-18H,2-13,16,25H2,1H3
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12.5n/an/an/an/an/an/an/an/a



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Assay Description
Prior to these competition studies, a series of saturation curves were performed in order to check whether the pharmacological parameters Kd, Bmax an...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM327467
PNG
( 2-chloro-4-[[2-[1-(cyclohexylmethyl)-4-piperidyl]...)
Show SMILES CON=C(CCC1CCN(CC2CCCCC2)CC1)c1cc(Cl)c(N)cc1OC
Show InChI InChI=1S/C23H36ClN3O2/c1-28-23-15-21(25)20(24)14-19(23)22(26-29-2)9-8-17-10-12-27(13-11-17)16-18-6-4-3-5-7-18/h14-15,17-18H,3-13,16,25H2,1-2H3
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13.1n/an/an/an/an/an/an/an/a



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Assay Description
Prior to these competition studies, a series of saturation curves were performed in order to check whether the pharmacological parameters Kd, Bmax an...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM327462
PNG
( 4-amino-5-iodo-N-[[1-(cyclohexylmethyl)-4-piperid...)
Show SMILES COc1cc(N)c(I)cc1C(=O)NCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C21H32IN3O2/c1-27-20-12-19(23)18(22)11-17(20)21(26)24-13-15-7-9-25(10-8-15)14-16-5-3-2-4-6-16/h11-12,15-16H,2-10,13-14,23H2,1H3,(H,24,26)
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13.9n/an/an/an/an/an/an/an/a



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Assay Description
Prior to these competition studies, a series of saturation curves were performed in order to check whether the pharmacological parameters Kd, Bmax an...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50079363
PNG
(CHEMBL3414597 | US9663465, 6)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CC2)CC1
Show InChI InChI=1S/C19H27ClN2O2/c1-24-19-11-17(21)16(20)10-15(19)18(23)5-4-13-6-8-22(9-7-13)12-14-2-3-14/h10-11,13-14H,2-9,12,21H2,1H3
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14.8n/an/an/an/an/an/an/an/a



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Assay Description
Prior to these competition studies, a series of saturation curves were performed in order to check whether the pharmacological parameters Kd, Bmax an...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM327457
PNG
(1-(4-amino-5-bromo-2-methoxyphenyl)-3-[1-(cyclohex...)
Show SMILES COc1cc(N)c(Br)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C22H33BrN2O2/c1-27-22-14-20(24)19(23)13-18(22)21(26)8-7-16-9-11-25(12-10-16)15-17-5-3-2-4-6-17/h13-14,16-17H,2-12,15,24H2,1H3
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17n/an/an/an/an/an/an/an/a



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Assay Description
Prior to these competition studies, a series of saturation curves were performed in order to check whether the pharmacological parameters Kd, Bmax an...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM327458
PNG
( 1-(4-amino-5-iodo-2-methoxyphenyl)-3-[1-(cyclohex...)
Show SMILES COc1cc(N)c(I)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C22H33IN2O2/c1-27-22-14-20(24)19(23)13-18(22)21(26)8-7-16-9-11-25(12-10-16)15-17-5-3-2-4-6-17/h13-14,16-17H,2-12,15,24H2,1H3
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18.1n/an/an/an/an/an/an/an/a



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Assay Description
Prior to these competition studies, a series of saturation curves were performed in order to check whether the pharmacological parameters Kd, Bmax an...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50122872
PNG
(4-Amino-5-chloro-2,3-dihydro-benzofuran-7-carboxyl...)
Show SMILES COCCCN1CCC(CC1)NC(=O)c1cc(Cl)c(N)c2CCOc12
Show InChI InChI=1S/C18H26ClN3O3/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23)
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44.1n/an/an/an/an/an/an/an/a



UNIVERSITE DE CAEN

US Patent


Assay Description
Prior to these competition studies, a series of saturation curves were performed in order to check whether the pharmacological parameters Kd, Bmax an...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM327446
PNG
(1-(4-amino-5-iodo-2-methoxyphenyl)-3-[1-butyl-4-pi...)
Show SMILES CCCCN1CCC(CCC(=O)c2cc(I)c(N)cc2OC)CC1
Show InChI InChI=1S/C19H29IN2O2/c1-3-4-9-22-10-7-14(8-11-22)5-6-18(23)15-12-16(20)17(21)13-19(15)24-2/h12-14H,3-11,21H2,1-2H3
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44.7n/an/an/an/an/an/an/an/a



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Assay Description
Prior to these competition studies, a series of saturation curves were performed in order to check whether the pharmacological parameters Kd, Bmax an...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM327444
PNG
(1-(4-amino-2-methoxyphenyl)-3-[1-butyl-4-piperidyl...)
Show SMILES CCCCN1CCC(CCC(=O)c2ccc(N)cc2OC)CC1
Show InChI InChI=1S/C19H30N2O2/c1-3-4-11-21-12-9-15(10-13-21)5-8-18(22)17-7-6-16(20)14-19(17)23-2/h6-7,14-15H,3-5,8-13,20H2,1-2H3
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88.6n/an/an/an/an/an/an/an/a



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Assay Description
Prior to these competition studies, a series of saturation curves were performed in order to check whether the pharmacological parameters Kd, Bmax an...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM327447
PNG
(1-(4-amino-2-methoxyphenyl)-3-[1-(cyclohexylmethyl...)
Show SMILES COc1cc(N)ccc1C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C22H34N2O2/c1-26-22-15-19(23)8-9-20(22)21(25)10-7-17-11-13-24(14-12-17)16-18-5-3-2-4-6-18/h8-9,15,17-18H,2-7,10-14,16,23H2,1H3
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125n/an/an/an/an/an/an/an/a



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Assay Description
Prior to these competition studies, a series of saturation curves were performed in order to check whether the pharmacological parameters Kd, Bmax an...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM327453
PNG
(1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(cyclohe...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)C(C)CC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C23H35ClN2O2/c1-16(23(27)19-13-20(24)21(25)14-22(19)28-2)12-17-8-10-26(11-9-17)15-18-6-4-3-5-7-18/h13-14,16-18H,3-12,15,25H2,1-2H3
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125n/an/an/an/an/an/an/an/a



UNIVERSITE DE CAEN

US Patent


Assay Description
Prior to these competition studies, a series of saturation curves were performed in order to check whether the pharmacological parameters Kd, Bmax an...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM327464
PNG
(1-(4-amino-5-chloro-2-hydroxyphenyl)-3-[1-(cyclohe...)
Show SMILES Nc1cc(O)c(cc1Cl)C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C21H31ClN2O2/c22-18-12-17(21(26)13-19(18)23)20(25)7-6-15-8-10-24(11-9-15)14-16-4-2-1-3-5-16/h12-13,15-16,26H,1-11,14,23H2
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125n/an/an/an/an/an/an/an/a



UNIVERSITE DE CAEN

US Patent


Assay Description
Prior to these competition studies, a series of saturation curves were performed in order to check whether the pharmacological parameters Kd, Bmax an...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Cholinesterases ACHE


(Homo sapiens (human))
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 11n/an/an/an/an/an/a



UNIVERSITE DE CAEN

US Patent


Assay Description
Acetylcholinesterase extracted from human erythrocytes (buffered aqueous solution, ≧500 units/mg, Sigma Aldrich) is diluted in a 20 mM HEPES bu...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases ACHE


(Homo sapiens (human))
BDBM327448
PNG
(1-(4-amino-5-fluoro-2-methoxyphenyl)-3-[1-(cyclohe...)
Show SMILES COc1cc(N)c(F)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C22H33FN2O2/c1-27-22-14-20(24)19(23)13-18(22)21(26)8-7-16-9-11-25(12-10-16)15-17-5-3-2-4-6-17/h13-14,16-17H,2-12,15,24H2,1H3
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n/an/a 24n/an/an/an/an/an/a



UNIVERSITE DE CAEN

US Patent


Assay Description
Acetylcholinesterase extracted from human erythrocytes (buffered aqueous solution, ≧500 units/mg, Sigma Aldrich) is diluted in a 20 mM HEPES bu...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Cholinesterases ACHE


(Homo sapiens (human))
BDBM327447
PNG
(1-(4-amino-2-methoxyphenyl)-3-[1-(cyclohexylmethyl...)
Show SMILES COc1cc(N)ccc1C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C22H34N2O2/c1-26-22-15-19(23)8-9-20(22)21(25)10-7-17-11-13-24(14-12-17)16-18-5-3-2-4-6-18/h8-9,15,17-18H,2-7,10-14,16,23H2,1H3
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n/an/a 26n/an/an/an/an/an/a



UNIVERSITE DE CAEN

US Patent


Assay Description
Acetylcholinesterase extracted from human erythrocytes (buffered aqueous solution, ≧500 units/mg, Sigma Aldrich) is diluted in a 20 mM HEPES bu...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Cholinesterases ACHE


(Homo sapiens (human))
BDBM50079366
PNG
(CHEMBL3416997 | US9663465, 12)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCCC2)CC1
Show InChI InChI=1S/C23H35ClN2O2/c1-28-23-15-21(25)20(24)14-19(23)22(27)9-8-17-10-12-26(13-11-17)16-18-6-4-2-3-5-7-18/h14-15,17-18H,2-13,16,25H2,1H3
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n/an/a 57n/an/an/an/an/an/a



UNIVERSITE DE CAEN

US Patent


Assay Description
Acetylcholinesterase extracted from human erythrocytes (buffered aqueous solution, ≧500 units/mg, Sigma Aldrich) is diluted in a 20 mM HEPES bu...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Cholinesterases ACHE


(Homo sapiens (human))
BDBM50079362
PNG
(CHEMBL3417009 | US9663465, 9)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C22H33ClN2O2/c1-27-22-14-20(24)19(23)13-18(22)21(26)8-7-16-9-11-25(12-10-16)15-17-5-3-2-4-6-17/h13-14,16-17H,2-12,15,24H2,1H3
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n/an/a 63n/an/an/an/an/an/a



UNIVERSITE DE CAEN

US Patent


Assay Description
Acetylcholinesterase extracted from human erythrocytes (buffered aqueous solution, ≧500 units/mg, Sigma Aldrich) is diluted in a 20 mM HEPES bu...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Cholinesterases ACHE


(Homo sapiens (human))
BDBM50079365
PNG
(CHEMBL3416996 | US9663465, 8)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCC2)CC1
Show InChI InChI=1S/C21H31ClN2O2/c1-26-21-13-19(23)18(22)12-17(21)20(25)7-6-15-8-10-24(11-9-15)14-16-4-2-3-5-16/h12-13,15-16H,2-11,14,23H2,1H3
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n/an/a 69n/an/an/an/an/an/a



UNIVERSITE DE CAEN

US Patent


Assay Description
Acetylcholinesterase extracted from human erythrocytes (buffered aqueous solution, ≧500 units/mg, Sigma Aldrich) is diluted in a 20 mM HEPES bu...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Cholinesterases ACHE


(Homo sapiens (human))
BDBM327457
PNG
(1-(4-amino-5-bromo-2-methoxyphenyl)-3-[1-(cyclohex...)
Show SMILES COc1cc(N)c(Br)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C22H33BrN2O2/c1-27-22-14-20(24)19(23)13-18(22)21(26)8-7-16-9-11-25(12-10-16)15-17-5-3-2-4-6-17/h13-14,16-17H,2-12,15,24H2,1H3
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n/an/a 99n/an/an/an/an/an/a



UNIVERSITE DE CAEN

US Patent


Assay Description
Acetylcholinesterase extracted from human erythrocytes (buffered aqueous solution, ≧500 units/mg, Sigma Aldrich) is diluted in a 20 mM HEPES bu...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Cholinesterases ACHE


(Homo sapiens (human))
BDBM327456
PNG
(1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-[(piperi...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCNCC2)CC1
Show InChI InChI=1S/C21H32ClN3O2/c1-27-21-13-19(23)18(22)12-17(21)20(26)3-2-15-6-10-25(11-7-15)14-16-4-8-24-9-5-16/h12-13,15-16,24H,2-11,14,23H2,1H3
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n/an/a 118n/an/an/an/an/an/a



UNIVERSITE DE CAEN

US Patent


Assay Description
Acetylcholinesterase extracted from human erythrocytes (buffered aqueous solution, ≧500 units/mg, Sigma Aldrich) is diluted in a 20 mM HEPES bu...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Cholinesterases ACHE


(Homo sapiens (human))
BDBM327453
PNG
(1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(cyclohe...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)C(C)CC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C23H35ClN2O2/c1-16(23(27)19-13-20(24)21(25)14-22(19)28-2)12-17-8-10-26(11-9-17)15-18-6-4-3-5-7-18/h13-14,16-18H,3-12,15,25H2,1-2H3
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n/an/a 201n/an/an/an/an/an/a



UNIVERSITE DE CAEN

US Patent


Assay Description
Acetylcholinesterase extracted from human erythrocytes (buffered aqueous solution, ≧500 units/mg, Sigma Aldrich) is diluted in a 20 mM HEPES bu...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Cholinesterases ACHE


(Homo sapiens (human))
BDBM50079368
PNG
(CHEMBL3416999 | US9663465, 16)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CCC2CCCCC2)CC1
Show InChI InChI=1S/C23H35ClN2O2/c1-28-23-16-21(25)20(24)15-19(23)22(27)8-7-18-10-13-26(14-11-18)12-9-17-5-3-2-4-6-17/h15-18H,2-14,25H2,1H3
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n/an/a 222n/an/an/an/an/an/a



UNIVERSITE DE CAEN

US Patent


Assay Description
Acetylcholinesterase extracted from human erythrocytes (buffered aqueous solution, ≧500 units/mg, Sigma Aldrich) is diluted in a 20 mM HEPES bu...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Cholinesterases ACHE


(Homo sapiens (human))
BDBM327458
PNG
( 1-(4-amino-5-iodo-2-methoxyphenyl)-3-[1-(cyclohex...)
Show SMILES COc1cc(N)c(I)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C22H33IN2O2/c1-27-22-14-20(24)19(23)13-18(22)21(26)8-7-16-9-11-25(12-10-16)15-17-5-3-2-4-6-17/h13-14,16-17H,2-12,15,24H2,1H3
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n/an/a 304n/an/an/an/an/an/a



UNIVERSITE DE CAEN

US Patent


Assay Description
Acetylcholinesterase extracted from human erythrocytes (buffered aqueous solution, ≧500 units/mg, Sigma Aldrich) is diluted in a 20 mM HEPES bu...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Cholinesterases ACHE


(Homo sapiens (human))
BDBM327467
PNG
( 2-chloro-4-[[2-[1-(cyclohexylmethyl)-4-piperidyl]...)
Show SMILES CON=C(CCC1CCN(CC2CCCCC2)CC1)c1cc(Cl)c(N)cc1OC
Show InChI InChI=1S/C23H36ClN3O2/c1-28-23-15-21(25)20(24)14-19(23)22(26-29-2)9-8-17-10-12-27(13-11-17)16-18-6-4-3-5-7-18/h14-15,17-18H,3-13,16,25H2,1-2H3
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n/an/a 320n/an/an/an/an/an/a



UNIVERSITE DE CAEN

US Patent


Assay Description
Acetylcholinesterase extracted from human erythrocytes (buffered aqueous solution, ≧500 units/mg, Sigma Aldrich) is diluted in a 20 mM HEPES bu...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Cholinesterases ACHE


(Homo sapiens (human))
BDBM50079369
PNG
(CHEMBL3417000 | US9663465, 11)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2C)CC1
Show InChI InChI=1S/C23H35ClN2O2/c1-16-5-3-4-6-18(16)15-26-11-9-17(10-12-26)7-8-22(27)19-13-20(24)21(25)14-23(19)28-2/h13-14,16-18H,3-12,15,25H2,1-2H3
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n/an/a 321n/an/an/an/an/an/a



UNIVERSITE DE CAEN

US Patent


Assay Description
Acetylcholinesterase extracted from human erythrocytes (buffered aqueous solution, ≧500 units/mg, Sigma Aldrich) is diluted in a 20 mM HEPES bu...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Cholinesterases ACHE


(Homo sapiens (human))
BDBM327465
PNG
(1-(4-amino-5-chloro-2-éthoxyphenyl)-3-[1-(cyclohex...)
Show SMILES CCOc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C23H35ClN2O2/c1-2-28-23-15-21(25)20(24)14-19(23)22(27)9-8-17-10-12-26(13-11-17)16-18-6-4-3-5-7-18/h14-15,17-18H,2-13,16,25H2,1H3
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n/an/a 395n/an/an/an/an/an/a



UNIVERSITE DE CAEN

US Patent


Assay Description
Acetylcholinesterase extracted from human erythrocytes (buffered aqueous solution, ≧500 units/mg, Sigma Aldrich) is diluted in a 20 mM HEPES bu...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Cholinesterases ACHE


(Homo sapiens (human))
BDBM327464
PNG
(1-(4-amino-5-chloro-2-hydroxyphenyl)-3-[1-(cyclohe...)
Show SMILES Nc1cc(O)c(cc1Cl)C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C21H31ClN2O2/c22-18-12-17(21(26)13-19(18)23)20(25)7-6-15-8-10-24(11-9-15)14-16-4-2-1-3-5-16/h12-13,15-16,26H,1-11,14,23H2
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n/an/a 411n/an/an/an/an/an/a



UNIVERSITE DE CAEN

US Patent


Assay Description
Acetylcholinesterase extracted from human erythrocytes (buffered aqueous solution, ≧500 units/mg, Sigma Aldrich) is diluted in a 20 mM HEPES bu...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Cholinesterases ACHE


(Homo sapiens (human))
BDBM327445
PNG
(1-(4-amino-5-bromo-2-methoxyphenyl)-3-[1-butyl-4-p...)
Show SMILES CCCCN1CCC(CCC(=O)c2cc(Br)ccc2OC)CC1
Show InChI InChI=1S/C19H28BrNO2/c1-3-4-11-21-12-9-15(10-13-21)5-7-18(22)17-14-16(20)6-8-19(17)23-2/h6,8,14-15H,3-5,7,9-13H2,1-2H3
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n/an/a 445n/an/an/an/an/an/a



UNIVERSITE DE CAEN

US Patent


Assay Description
Acetylcholinesterase extracted from human erythrocytes (buffered aqueous solution, ≧500 units/mg, Sigma Aldrich) is diluted in a 20 mM HEPES bu...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Cholinesterases ACHE


(Homo sapiens (human))
BDBM50079364
PNG
(CHEMBL3416995 | US9663465, 7)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCC2)CC1
Show InChI InChI=1S/C20H29ClN2O2/c1-25-20-12-18(22)17(21)11-16(20)19(24)6-5-14-7-9-23(10-8-14)13-15-3-2-4-15/h11-12,14-15H,2-10,13,22H2,1H3
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n/an/a 577n/an/an/an/an/an/a



UNIVERSITE DE CAEN

US Patent


Assay Description
Acetylcholinesterase extracted from human erythrocytes (buffered aqueous solution, ≧500 units/mg, Sigma Aldrich) is diluted in a 20 mM HEPES bu...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Cholinesterases ACHE


(Homo sapiens (human))
BDBM327466
PNG
(1-[4-amino-5-chloro-2-(2-fluoroéthoxy)phenyl]-3-[1...)
Show SMILES Nc1cc(OCCF)c(cc1Cl)C(=O)CCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C23H34ClFN2O2/c24-20-14-19(23(15-21(20)26)29-13-10-25)22(28)7-6-17-8-11-27(12-9-17)16-18-4-2-1-3-5-18/h14-15,17-18H,1-13,16,26H2
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n/an/a 625n/an/an/an/an/an/a



UNIVERSITE DE CAEN

US Patent


Assay Description
Acetylcholinesterase extracted from human erythrocytes (buffered aqueous solution, ≧500 units/mg, Sigma Aldrich) is diluted in a 20 mM HEPES bu...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Cholinesterases ACHE


(Homo sapiens (human))
BDBM327446
PNG
(1-(4-amino-5-iodo-2-methoxyphenyl)-3-[1-butyl-4-pi...)
Show SMILES CCCCN1CCC(CCC(=O)c2cc(I)c(N)cc2OC)CC1
Show InChI InChI=1S/C19H29IN2O2/c1-3-4-9-22-10-7-14(8-11-22)5-6-18(23)15-12-16(20)17(21)13-19(15)24-2/h12-14H,3-11,21H2,1-2H3
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n/an/a 658n/an/an/an/an/an/a



UNIVERSITE DE CAEN

US Patent


Assay Description
Acetylcholinesterase extracted from human erythrocytes (buffered aqueous solution, ≧500 units/mg, Sigma Aldrich) is diluted in a 20 mM HEPES bu...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Cholinesterases ACHE


(Homo sapiens (human))
BDBM327444
PNG
(1-(4-amino-2-methoxyphenyl)-3-[1-butyl-4-piperidyl...)
Show SMILES CCCCN1CCC(CCC(=O)c2ccc(N)cc2OC)CC1
Show InChI InChI=1S/C19H30N2O2/c1-3-4-11-21-12-9-15(10-13-21)5-8-18(22)17-7-6-16(20)14-19(17)23-2/h6-7,14-15H,3-5,8-13,20H2,1-2H3
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n/an/a 748n/an/an/an/an/an/a



UNIVERSITE DE CAEN

US Patent


Assay Description
Acetylcholinesterase extracted from human erythrocytes (buffered aqueous solution, ≧500 units/mg, Sigma Aldrich) is diluted in a 20 mM HEPES bu...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Cholinesterases ACHE


(Homo sapiens (human))
BDBM50079363
PNG
(CHEMBL3414597 | US9663465, 6)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CC2)CC1
Show InChI InChI=1S/C19H27ClN2O2/c1-24-19-11-17(21)16(20)10-15(19)18(23)5-4-13-6-8-22(9-7-13)12-14-2-3-14/h10-11,13-14H,2-9,12,21H2,1H3
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US Patent
n/an/a 937n/an/an/an/an/an/a



UNIVERSITE DE CAEN

US Patent


Assay Description
Acetylcholinesterase extracted from human erythrocytes (buffered aqueous solution, ≧500 units/mg, Sigma Aldrich) is diluted in a 20 mM HEPES bu...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Cholinesterases ACHE


(Homo sapiens (human))
BDBM50079375
PNG
(CHEMBL3417008 | US9663465, 20)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)OCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C21H31ClN2O3/c1-26-20-12-19(23)18(22)11-17(20)21(25)27-14-16-7-9-24(10-8-16)13-15-5-3-2-4-6-15/h11-12,15-16H,2-10,13-14,23H2,1H3
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n/an/a 2.72E+3n/an/an/an/an/an/a



UNIVERSITE DE CAEN

US Patent


Assay Description
Acetylcholinesterase extracted from human erythrocytes (buffered aqueous solution, ≧500 units/mg, Sigma Aldrich) is diluted in a 20 mM HEPES bu...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Cholinesterases ACHE


(Homo sapiens (human))
BDBM327460
PNG
(4-amino-5-chloro-[[1-(cyclohexylmethyl)-4-piperidy...)
Show SMILES COc1c(CC2CCN(CC3CCCCC3)CC2)c(N)c(Cl)cc1C(N)=O
Show InChI InChI=1S/C21H32ClN3O2/c1-27-20-16(19(23)18(22)12-17(20)21(24)26)11-14-7-9-25(10-8-14)13-15-5-3-2-4-6-15/h12,14-15H,2-11,13,23H2,1H3,(H2,24,26)
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n/an/a 3.73E+3n/an/an/an/an/an/a



UNIVERSITE DE CAEN

US Patent


Assay Description
Acetylcholinesterase extracted from human erythrocytes (buffered aqueous solution, ≧500 units/mg, Sigma Aldrich) is diluted in a 20 mM HEPES bu...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Cholinesterases ACHE


(Homo sapiens (human))
BDBM327462
PNG
( 4-amino-5-iodo-N-[[1-(cyclohexylmethyl)-4-piperid...)
Show SMILES COc1cc(N)c(I)cc1C(=O)NCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C21H32IN3O2/c1-27-20-12-19(23)18(22)11-17(20)21(26)24-13-15-7-9-25(10-8-15)14-16-5-3-2-4-6-16/h11-12,15-16H,2-10,13-14,23H2,1H3,(H,24,26)
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n/an/a 5.09E+3n/an/an/an/an/an/a



UNIVERSITE DE CAEN

US Patent


Assay Description
Acetylcholinesterase extracted from human erythrocytes (buffered aqueous solution, ≧500 units/mg, Sigma Aldrich) is diluted in a 20 mM HEPES bu...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
Cholinesterases ACHE


(Homo sapiens (human))
BDBM327461
PNG
(4-amino-5-bromo-N-[[1-(cyclohexylmethyl)-4-piperid...)
Show SMILES COc1cc(N)c(Br)cc1C(=O)NCC1CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C21H32BrN3O2/c1-27-20-12-19(23)18(22)11-17(20)21(26)24-13-15-7-9-25(10-8-15)14-16-5-3-2-4-6-16/h11-12,15-16H,2-10,13-14,23H2,1H3,(H,24,26)
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n/an/a 8.70E+3n/an/an/an/an/an/a



UNIVERSITE DE CAEN

US Patent


Assay Description
Acetylcholinesterase extracted from human erythrocytes (buffered aqueous solution, ≧500 units/mg, Sigma Aldrich) is diluted in a 20 mM HEPES bu...


US Patent US9663465 (2017)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%