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Patent code US10421722

Compile Data Set for Download or QSAR
Found 9 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
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM413601
PNG
(US10421722, Compound 9b)
Show SMILES O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)C(=O)c1ccc(SCCCF)cc1
Show InChI InChI=1S/C25H30FNO2S/c26-12-3-15-30-22-8-6-18(7-9-22)25(29)19-10-13-27(14-11-19)23-16-20-4-1-2-5-21(20)17-24(23)28/h1-2,4-9,19,23-24,28H,3,10-17H2/t23-,24-/m1/s1
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2.30n/an/an/an/an/an/an/an/a



Washington University

US Patent


Assay Description
The binding affinity of a compound to VAChT was measured by competition against the binding of 5 nM [3H]Vesamicol to postnuclear supernatant prepared...


US Patent US10421722 (2019)


BindingDB Entry DOI: 10.7270/Q2BC41W3
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM413594
PNG
(US10421722, Compound 3)
Show SMILES CSc1ccc(cc1)C(=O)C1CCN(CC1)[C@@H]1Cc2ccccc2C[C@H]1O
Show InChI InChI=1S/C23H27NO2S/c1-27-20-8-6-16(7-9-20)23(26)17-10-12-24(13-11-17)21-14-18-4-2-3-5-19(18)15-22(21)25/h2-9,17,21-22,25H,10-15H2,1H3/t21-,22-/m1/s1
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2.40n/an/an/an/an/an/an/an/a



Washington University

US Patent


Assay Description
The binding affinity of a compound to VAChT was measured by competition against the binding of 5 nM [3H]Vesamicol to postnuclear supernatant prepared...


US Patent US10421722 (2019)


BindingDB Entry DOI: 10.7270/Q2BC41W3
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM413600
PNG
(US10421722, Compound 9a)
Show SMILES O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)C(=O)c1ccc(SCCF)cc1
Show InChI InChI=1S/C24H28FNO2S/c25-11-14-29-21-7-5-17(6-8-21)24(28)18-9-12-26(13-10-18)22-15-19-3-1-2-4-20(19)16-23(22)27/h1-8,18,22-23,27H,9-16H2/t22-,23-/m1/s1
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2.40n/an/an/an/an/an/an/an/a



Washington University

US Patent


Assay Description
The binding affinity of a compound to VAChT was measured by competition against the binding of 5 nM [3H]Vesamicol to postnuclear supernatant prepared...


US Patent US10421722 (2019)


BindingDB Entry DOI: 10.7270/Q2BC41W3
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM70577
PNG
(US10421722, Compound 2)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)C1CCN(CC1)[C@@H]1Cc2ccccc2C[C@H]1O
Show InChI InChI=1S/C80H108N22O23S2/c1-41(92-70(116)50(81)40-126)68(114)96-52(14-9-28-86-80(84)85)71(117)89-36-63(107)88-37-64(108)95-56(30-43-10-5-4-6-11-43)76(122)99-57(31-44-15-19-47(103)20-16-44)75(121)93-42(2)69(115)97-55(27-29-127-3)74(120)102-60(34-66(110)111)79(125)100-58(32-45-17-21-48(104)22-18-45)77(123)101-59(33-46-35-87-51-13-8-7-12-49(46)51)78(124)98-54(24-26-62(83)106)73(119)90-38-65(109)94-53(23-25-61(82)105)72(118)91-39-67(112)113/h4-8,10-13,15-22,35,41-42,50,52-60,87,103-104,126H,9,14,23-34,36-40,81H2,1-3H3,(H2,82,105)(H2,83,106)(H,88,107)(H,89,117)(H,90,119)(H,91,118)(H,92,116)(H,93,121)(H,94,109)(H,95,108)(H,96,114)(H,97,115)(H,98,124)(H,99,122)(H,100,125)(H,101,123)(H,102,120)(H,110,111)(H,112,113)(H4,84,85,86)/t41-,42-,50-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1
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US Patent
5.40n/an/an/an/an/an/an/an/a



Washington University

US Patent


Assay Description
The binding affinity of a compound to VAChT was measured by competition against the binding of 5 nM [3H]Vesamicol to postnuclear supernatant prepared...


US Patent US10421722 (2019)


BindingDB Entry DOI: 10.7270/Q2BC41W3
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM413597
PNG
(US10421722, Compound 6a)
Show SMILES CNS(=O)(=O)c1ccc(cc1)C(=O)C1CCN(CC1)[C@@H]1Cc2ccccc2C[C@H]1O
Show InChI InChI=1S/C23H28N2O4S/c1-24-30(28,29)20-8-6-16(7-9-20)23(27)17-10-12-25(13-11-17)21-14-18-4-2-3-5-19(18)15-22(21)26/h2-9,17,21-22,24,26H,10-15H2,1H3/t21-,22-/m1/s1
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6.30n/an/an/an/an/an/an/an/a



Washington University

US Patent


Assay Description
The binding affinity of a compound to VAChT was measured by competition against the binding of 5 nM [3H]Vesamicol to postnuclear supernatant prepared...


US Patent US10421722 (2019)


BindingDB Entry DOI: 10.7270/Q2BC41W3
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM413596
PNG
(US10421722, Compound 4)
Show SMILES CS(=O)c1ccc(cc1)C(=O)C1CCN(CC1)[C@@H]1Cc2ccccc2C[C@H]1O
Show InChI InChI=1S/C23H27NO3S/c1-28(27)20-8-6-16(7-9-20)23(26)17-10-12-24(13-11-17)21-14-18-4-2-3-5-19(18)15-22(21)25/h2-9,17,21-22,25H,10-15H2,1H3/t21-,22-,28?/m1/s1
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6.5n/an/an/an/an/an/an/an/a



Washington University

US Patent


Assay Description
The binding affinity of a compound to VAChT was measured by competition against the binding of 5 nM [3H]Vesamicol to postnuclear supernatant prepared...


US Patent US10421722 (2019)


BindingDB Entry DOI: 10.7270/Q2BC41W3
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM50018078
PNG
(2-(4-Phenyl-piperidin-1-yl)-cyclohexanol | 2-(4-Ph...)
Show SMILES OC1CCCCC1N1CCC(CC1)c1ccccc1
Show InChI InChI=1S/C17H25NO/c19-17-9-5-4-8-16(17)18-12-10-15(11-13-18)14-6-2-1-3-7-14/h1-3,6-7,15-17,19H,4-5,8-13H2
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US Patent
9.90n/an/an/an/an/an/an/an/a



Washington University

US Patent


Assay Description
The binding affinity of a compound to VAChT was measured by competition against the binding of 5 nM [3H]Vesamicol to postnuclear supernatant prepared...


US Patent US10421722 (2019)


BindingDB Entry DOI: 10.7270/Q2BC41W3
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM413599
PNG
(US10421722, Compound 7)
Show SMILES O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)C(=O)c1ccc(cc1)S(=O)(=O)CCCF
Show InChI InChI=1S/C25H30FNO4S/c26-12-3-15-32(30,31)22-8-6-18(7-9-22)25(29)19-10-13-27(14-11-19)23-16-20-4-1-2-5-21(20)17-24(23)28/h1-2,4-9,19,23-24,28H,3,10-17H2/t23-,24-/m1/s1
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12.8n/an/an/an/an/an/an/an/a



Washington University

US Patent


Assay Description
The binding affinity of a compound to VAChT was measured by competition against the binding of 5 nM [3H]Vesamicol to postnuclear supernatant prepared...


US Patent US10421722 (2019)


BindingDB Entry DOI: 10.7270/Q2BC41W3
More data for this
Ligand-Target Pair
Vesicular acetylcholine transporter


(Homo sapiens (Human))
BDBM413598
PNG
(US10421722, Compound 6b)
Show SMILES O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(CC1)C(=O)c1ccc(cc1)S(=O)(=O)NCCF
Show InChI InChI=1S/C24H29FN2O4S/c25-11-12-26-32(30,31)21-7-5-17(6-8-21)24(29)18-9-13-27(14-10-18)22-15-19-3-1-2-4-20(19)16-23(22)28/h1-8,18,22-23,26,28H,9-16H2/t22-,23-/m1/s1
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13n/an/an/an/an/an/an/an/a



Washington University

US Patent


Assay Description
The binding affinity of a compound to VAChT was measured by competition against the binding of 5 nM [3H]Vesamicol to postnuclear supernatant prepared...


US Patent US10421722 (2019)


BindingDB Entry DOI: 10.7270/Q2BC41W3
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%