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Compile Data Set for Download or QSAR

Found 234 hits with Last Name = 'linkens' and Initial = 'k'   
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
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50370624
PNG
(CHEMBL4169752 | US10954217, Example 00234)
Show SMILES C(N1CCc2cc(ccc2C1)N1CCOCC1)c1ccccc1
Show InChI InChI=1S/C20H24N2O/c1-2-4-17(5-3-1)15-21-9-8-18-14-20(7-6-19(18)16-21)22-10-12-23-13-11-22/h1-7,14H,8-13,15-16H2
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1.70n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
TBD


US Patent US10954217 (2021)


BindingDB Entry DOI: 10.7270/Q2JH3Q9M
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50370624
PNG
(CHEMBL4169752 | US10954217, Example 00234)
Show SMILES C(N1CCc2cc(ccc2C1)N1CCOCC1)c1ccccc1
Show InChI InChI=1S/C20H24N2O/c1-2-4-17(5-3-1)15-21-9-8-18-14-20(7-6-19(18)16-21)22-10-12-23-13-11-22/h1-7,14H,8-13,15-16H2
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1.70n/an/an/an/an/an/an/an/a



University of Texas at Austin

Curated by ChEMBL


Assay Description
Displacement of [3H]-Pentazocine from sigma1 receptor in guinea pig brain membrane by microbeta scintillation counting method


Eur J Med Chem 151: 557-567 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.024
BindingDB Entry DOI: 10.7270/Q28918FQ
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Rattus norvegicus (Rat))
BDBM50370623
PNG
(CHEMBL4165863 | US10954217, Example 00237)
Show SMILES O=C(OCc1ccccc1)N1CCc2ccc(cc2C1)N1CCN(CC1)C1CCCC1
Show InChI InChI=1S/C26H33N3O2/c30-26(31-20-21-6-2-1-3-7-21)29-13-12-22-10-11-25(18-23(22)19-29)28-16-14-27(15-17-28)24-8-4-5-9-24/h1-3,6-7,10-11,18,24H,4-5,8-9,12-17,19-20H2
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2.70n/an/an/an/an/an/an/an/a



University of Texas at Austin

Curated by ChEMBL


Assay Description
Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells by microbeta scintillation counting method


Eur J Med Chem 151: 557-567 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.024
BindingDB Entry DOI: 10.7270/Q28918FQ
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))
BDBM50370623
PNG
(CHEMBL4165863 | US10954217, Example 00237)
Show SMILES O=C(OCc1ccccc1)N1CCc2ccc(cc2C1)N1CCN(CC1)C1CCCC1
Show InChI InChI=1S/C26H33N3O2/c30-26(31-20-21-6-2-1-3-7-21)29-13-12-22-10-11-25(18-23(22)19-29)28-16-14-27(15-17-28)24-8-4-5-9-24/h1-3,6-7,10-11,18,24H,4-5,8-9,12-17,19-20H2
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2.70n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
TBD


US Patent US10954217 (2021)


BindingDB Entry DOI: 10.7270/Q2JH3Q9M
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Rattus norvegicus (Rat))
BDBM50370680
PNG
(CHEMBL4172703)
Show SMILES [H][C@@]12C[C@@]([H])(N(CC1)C(=O)OCc1ccccc1)c1cc(ccc21)N1CCN(CC1)C1CCCC1 |r|
Show InChI InChI=1S/C28H35N3O2/c32-28(33-20-21-6-2-1-3-7-21)31-13-12-22-18-27(31)26-19-24(10-11-25(22)26)30-16-14-29(15-17-30)23-8-4-5-9-23/h1-3,6-7,10-11,19,22-23,27H,4-5,8-9,12-18,20H2/t22-,27+/m0/s1
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3.60n/an/an/an/an/an/an/an/a



University of Texas at Austin

Curated by ChEMBL


Assay Description
Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells by microbeta scintillation counting method


Eur J Med Chem 151: 557-567 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.024
BindingDB Entry DOI: 10.7270/Q28918FQ
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50370571
PNG
(CHEMBL4160064 | US10954217, Example 00236)
Show SMILES COc1cccc(c1)-c1ccc2CN(Cc3ccccc3)CCc2c1
Show InChI InChI=1S/C23H23NO/c1-25-23-9-5-8-19(15-23)20-10-11-22-17-24(13-12-21(22)14-20)16-18-6-3-2-4-7-18/h2-11,14-15H,12-13,16-17H2,1H3
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3.80n/an/an/an/an/an/an/an/a



University of Texas at Austin

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methylspiperone from human dopamine D4 expressed in stable HEK cells after 90 mins by microbeta scintillation counting method


Eur J Med Chem 151: 557-567 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.024
BindingDB Entry DOI: 10.7270/Q28918FQ
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))
BDBM488134
PNG
(US10954217, Example Table 3.A16)
Show SMILES O=C(OCc1ccccc1)N1CCc2ccc(cc2C1)N1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C27H35N3O2/c31-27(32-21-22-7-3-1-4-8-22)30-14-13-23-11-12-26(19-24(23)20-30)29-17-15-28(16-18-29)25-9-5-2-6-10-25/h1,3-4,7-8,11-12,19,25H,2,5-6,9-10,13-18,20-21H2
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4n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
TBD


US Patent US10954217 (2021)


BindingDB Entry DOI: 10.7270/Q2JH3Q9M
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50370603
PNG
(CHEMBL4167315 | US10954217, Example 00225)
Show SMILES COc1cccc(c1)-c1ccc2CN(Cc3ccccc3)Cc2c1
Show InChI InChI=1S/C22H21NO/c1-24-22-9-5-8-18(13-22)19-10-11-20-15-23(16-21(20)12-19)14-17-6-3-2-4-7-17/h2-13H,14-16H2,1H3
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4.10n/an/an/an/an/an/an/an/a



University of Texas at Austin

Curated by ChEMBL


Assay Description
Displacement of [3H]-Pentazocine from sigma1 receptor in guinea pig brain membrane by microbeta scintillation counting method


Eur J Med Chem 151: 557-567 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.024
BindingDB Entry DOI: 10.7270/Q28918FQ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50370603
PNG
(CHEMBL4167315 | US10954217, Example 00225)
Show SMILES COc1cccc(c1)-c1ccc2CN(Cc3ccccc3)Cc2c1
Show InChI InChI=1S/C22H21NO/c1-24-22-9-5-8-18(13-22)19-10-11-20-15-23(16-21(20)12-19)14-17-6-3-2-4-7-17/h2-13H,14-16H2,1H3
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4.10n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
TBD


US Patent US10954217 (2021)


BindingDB Entry DOI: 10.7270/Q2JH3Q9M
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50370571
PNG
(CHEMBL4160064 | US10954217, Example 00236)
Show SMILES COc1cccc(c1)-c1ccc2CN(Cc3ccccc3)CCc2c1
Show InChI InChI=1S/C23H23NO/c1-25-23-9-5-8-19(15-23)20-10-11-22-17-24(13-12-21(22)14-20)16-18-6-3-2-4-7-18/h2-11,14-15H,12-13,16-17H2,1H3
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4.90n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
TBD


US Patent US10954217 (2021)


BindingDB Entry DOI: 10.7270/Q2JH3Q9M
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50370571
PNG
(CHEMBL4160064 | US10954217, Example 00236)
Show SMILES COc1cccc(c1)-c1ccc2CN(Cc3ccccc3)CCc2c1
Show InChI InChI=1S/C23H23NO/c1-25-23-9-5-8-19(15-23)20-10-11-22-17-24(13-12-21(22)14-20)16-18-6-3-2-4-7-18/h2-11,14-15H,12-13,16-17H2,1H3
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4.90n/an/an/an/an/an/an/an/a



University of Texas at Austin

Curated by ChEMBL


Assay Description
Displacement of [3H]-Pentazocine from sigma1 receptor in guinea pig brain membrane by microbeta scintillation counting method


Eur J Med Chem 151: 557-567 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.024
BindingDB Entry DOI: 10.7270/Q28918FQ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50370662
PNG
(CHEMBL4161503 | US10954217, Example 00224)
Show SMILES C(N1Cc2ccc(cc2C1)N1CCOCC1)c1ccccc1
Show InChI InChI=1S/C19H22N2O/c1-2-4-16(5-3-1)13-20-14-17-6-7-19(12-18(17)15-20)21-8-10-22-11-9-21/h1-7,12H,8-11,13-15H2
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5.90n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
TBD


US Patent US10954217 (2021)


BindingDB Entry DOI: 10.7270/Q2JH3Q9M
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50370662
PNG
(CHEMBL4161503 | US10954217, Example 00224)
Show SMILES C(N1Cc2ccc(cc2C1)N1CCOCC1)c1ccccc1
Show InChI InChI=1S/C19H22N2O/c1-2-4-16(5-3-1)13-20-14-17-6-7-19(12-18(17)15-20)21-8-10-22-11-9-21/h1-7,12H,8-11,13-15H2
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5.90n/an/an/an/an/an/an/an/a



University of Texas at Austin

Curated by ChEMBL


Assay Description
Displacement of [3H]-Pentazocine from sigma1 receptor in guinea pig brain membrane by microbeta scintillation counting method


Eur J Med Chem 151: 557-567 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.024
BindingDB Entry DOI: 10.7270/Q28918FQ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50370661
PNG
(CHEMBL4175187 | US10954217, Example 00253)
Show SMILES C(N1CCCc2cc(ccc2C1)N1CCOCC1)c1ccccc1
Show InChI InChI=1S/C21H26N2O/c1-2-5-18(6-3-1)16-22-10-4-7-19-15-21(9-8-20(19)17-22)23-11-13-24-14-12-23/h1-3,5-6,8-9,15H,4,7,10-14,16-17H2
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6.10n/an/an/an/an/an/an/an/a



University of Texas at Austin

Curated by ChEMBL


Assay Description
Displacement of [3H]-Pentazocine from sigma1 receptor in guinea pig brain membrane by microbeta scintillation counting method


Eur J Med Chem 151: 557-567 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.024
BindingDB Entry DOI: 10.7270/Q28918FQ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50370661
PNG
(CHEMBL4175187 | US10954217, Example 00253)
Show SMILES C(N1CCCc2cc(ccc2C1)N1CCOCC1)c1ccccc1
Show InChI InChI=1S/C21H26N2O/c1-2-5-18(6-3-1)16-22-10-4-7-19-15-21(9-8-20(19)17-22)23-11-13-24-14-12-23/h1-3,5-6,8-9,15H,4,7,10-14,16-17H2
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6.10n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
TBD


US Patent US10954217 (2021)


BindingDB Entry DOI: 10.7270/Q2JH3Q9M
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))
BDBM50370518
PNG
(CHEMBL4176474 | US10954217, Example 00229)
Show SMILES O=C(OCc1ccccc1)N1Cc2ccc(cc2C1)N1CCN(CC1)C1CCCC1
Show InChI InChI=1S/C25H31N3O2/c29-25(30-19-20-6-2-1-3-7-20)28-17-21-10-11-24(16-22(21)18-28)27-14-12-26(13-15-27)23-8-4-5-9-23/h1-3,6-7,10-11,16,23H,4-5,8-9,12-15,17-19H2
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8.20n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
TBD


US Patent US10954217 (2021)


BindingDB Entry DOI: 10.7270/Q2JH3Q9M
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Rattus norvegicus (Rat))
BDBM50370518
PNG
(CHEMBL4176474 | US10954217, Example 00229)
Show SMILES O=C(OCc1ccccc1)N1Cc2ccc(cc2C1)N1CCN(CC1)C1CCCC1
Show InChI InChI=1S/C25H31N3O2/c29-25(30-19-20-6-2-1-3-7-20)28-17-21-10-11-24(16-22(21)18-28)27-14-12-26(13-15-27)23-8-4-5-9-23/h1-3,6-7,10-11,16,23H,4-5,8-9,12-15,17-19H2
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8.20n/an/an/an/an/an/an/an/a



University of Texas at Austin

Curated by ChEMBL


Assay Description
Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells by microbeta scintillation counting method


Eur J Med Chem 151: 557-567 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.024
BindingDB Entry DOI: 10.7270/Q28918FQ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50370930
PNG
(CHEMBL4167368)
Show SMILES [H][C@@]12C[C@@]([H])(N(Cc3ccccc3)CC1)c1ccc(cc21)-c1cccc(OC)c1 |r|
Show InChI InChI=1S/C25H25NO/c1-27-22-9-5-8-19(14-22)20-10-11-23-24(15-20)21-12-13-26(25(23)16-21)17-18-6-3-2-4-7-18/h2-11,14-15,21,25H,12-13,16-17H2,1H3/t21-,25+/m0/s1
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11n/an/an/an/an/an/an/an/a



University of Texas at Austin

Curated by ChEMBL


Assay Description
Displacement of [3H]-Pentazocine from sigma1 receptor in guinea pig brain membrane by microbeta scintillation counting method


Eur J Med Chem 151: 557-567 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.024
BindingDB Entry DOI: 10.7270/Q28918FQ
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))
BDBM488147
PNG
(US10954217, Example Table 3.A29)
Show SMILES CCOC(=O)CCN1CCN(CC1)c1cccc2CCN(Cc12)C(=O)OCc1ccccc1
Show InChI InChI=1S/C26H33N3O4/c1-2-32-25(30)12-13-27-15-17-28(18-16-27)24-10-6-9-22-11-14-29(19-23(22)24)26(31)33-20-21-7-4-3-5-8-21/h3-10H,2,11-20H2,1H3
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11.7n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
TBD


US Patent US10954217 (2021)


BindingDB Entry DOI: 10.7270/Q2JH3Q9M
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Rattus norvegicus (Rat))
BDBM50370628
PNG
(CHEMBL4166276 | US10954217, Example 00262)
Show SMILES O=C(OCc1ccccc1)N1CCCc2ccc(cc2C1)N1CCN(CC1)C1CCCC1
Show InChI InChI=1S/C27H35N3O2/c31-27(32-21-22-7-2-1-3-8-22)30-14-6-9-23-12-13-26(19-24(23)20-30)29-17-15-28(16-18-29)25-10-4-5-11-25/h1-3,7-8,12-13,19,25H,4-6,9-11,14-18,20-21H2
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13n/an/an/an/an/an/an/an/a



University of Texas at Austin

Curated by ChEMBL


Assay Description
Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells by microbeta scintillation counting method


Eur J Med Chem 151: 557-567 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.024
BindingDB Entry DOI: 10.7270/Q28918FQ
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))
BDBM50370628
PNG
(CHEMBL4166276 | US10954217, Example 00262)
Show SMILES O=C(OCc1ccccc1)N1CCCc2ccc(cc2C1)N1CCN(CC1)C1CCCC1
Show InChI InChI=1S/C27H35N3O2/c31-27(32-21-22-7-2-1-3-8-22)30-14-6-9-23-12-13-26(19-24(23)20-30)29-17-15-28(16-18-29)25-10-4-5-11-25/h1-3,7-8,12-13,19,25H,4-6,9-11,14-18,20-21H2
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13n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
TBD


US Patent US10954217 (2021)


BindingDB Entry DOI: 10.7270/Q2JH3Q9M
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))
BDBM488155
PNG
(US10954217, Example Table 3.A37)
Show SMILES CCCN1CCN(CC1)c1ccc2CCCN(Cc2c1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C25H33N3O2/c1-2-12-26-14-16-27(17-15-26)24-11-10-22-9-6-13-28(19-23(22)18-24)25(29)30-20-21-7-4-3-5-8-21/h3-5,7-8,10-11,18H,2,6,9,12-17,19-20H2,1H3
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14n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
TBD


US Patent US10954217 (2021)


BindingDB Entry DOI: 10.7270/Q2JH3Q9M
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM488155
PNG
(US10954217, Example Table 3.A37)
Show SMILES CCCN1CCN(CC1)c1ccc2CCCN(Cc2c1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C25H33N3O2/c1-2-12-26-14-16-27(17-15-26)24-11-10-22-9-6-13-28(19-23(22)18-24)25(29)30-20-21-7-4-3-5-8-21/h3-5,7-8,10-11,18H,2,6,9,12-17,19-20H2,1H3
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15n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
TBD


US Patent US10954217 (2021)


BindingDB Entry DOI: 10.7270/Q2JH3Q9M
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))
BDBM488146
PNG
(US10954217, Example Table 3.A28)
Show SMILES O=C(OCc1ccccc1)N1CCc2cccc(N3CCN(CC3)C3CCCC3)c2C1
Show InChI InChI=1S/C26H33N3O2/c30-26(31-20-21-7-2-1-3-8-21)29-14-13-22-9-6-12-25(24(22)19-29)28-17-15-27(16-18-28)23-10-4-5-11-23/h1-3,6-9,12,23H,4-5,10-11,13-20H2
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17n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
TBD


US Patent US10954217 (2021)


BindingDB Entry DOI: 10.7270/Q2JH3Q9M
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))
BDBM488142
PNG
(US10954217, Example KTL-01-264)
Show SMILES Clc1cc(Cl)cc(c1)S(=O)(=O)N1CCc2ccc(cc2C1)N1CCN(CC=C)CC1
Show InChI InChI=1S/C22H25Cl2N3O2S/c1-2-6-25-8-10-26(11-9-25)21-4-3-17-5-7-27(16-18(17)12-21)30(28,29)22-14-19(23)13-20(24)15-22/h2-4,12-15H,1,5-11,16H2
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17n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
TBD


US Patent US10954217 (2021)


BindingDB Entry DOI: 10.7270/Q2JH3Q9M
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50370622
PNG
(CHEMBL4159461)
Show SMILES [H][C@@]12C[C@@]([H])(N(Cc3ccccc3)CC1)c1ccc(cc21)N1CCOCC1 |r|
Show InChI InChI=1S/C22H26N2O/c1-2-4-17(5-3-1)16-24-9-8-18-14-22(24)20-7-6-19(15-21(18)20)23-10-12-25-13-11-23/h1-7,15,18,22H,8-14,16H2/t18-,22+/m0/s1
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17n/an/an/an/an/an/an/an/a



University of Texas at Austin

Curated by ChEMBL


Assay Description
Displacement of [3H]-Pentazocine from sigma1 receptor in guinea pig brain membrane by microbeta scintillation counting method


Eur J Med Chem 151: 557-567 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.024
BindingDB Entry DOI: 10.7270/Q28918FQ
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Rattus norvegicus (Rat))
BDBM50370621
PNG
(CHEMBL4168236)
Show SMILES [H][C@@]12C[C@@]([H])(N(CC1)C(=O)OCc1ccccc1)c1cc(ccc21)N1CCN(CC(C)=C)CC1 |r|
Show InChI InChI=1S/C27H33N3O2/c1-20(2)18-28-12-14-29(15-13-28)23-8-9-24-22-10-11-30(26(16-22)25(24)17-23)27(31)32-19-21-6-4-3-5-7-21/h3-9,17,22,26H,1,10-16,18-19H2,2H3/t22-,26+/m0/s1
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18n/an/an/an/an/an/an/an/a



University of Texas at Austin

Curated by ChEMBL


Assay Description
Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells by microbeta scintillation counting method


Eur J Med Chem 151: 557-567 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.024
BindingDB Entry DOI: 10.7270/Q28918FQ
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))
BDBM50370619
PNG
(CHEMBL4162416 | US10954217, Example 00264)
Show SMILES CC(=C)CN1CCN(CC1)c1ccc2CCCN(Cc2c1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C26H33N3O2/c1-21(2)18-27-13-15-28(16-14-27)25-11-10-23-9-6-12-29(19-24(23)17-25)26(30)31-20-22-7-4-3-5-8-22/h3-5,7-8,10-11,17H,1,6,9,12-16,18-20H2,2H3
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19n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
TBD


US Patent US10954217 (2021)


BindingDB Entry DOI: 10.7270/Q2JH3Q9M
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Rattus norvegicus (Rat))
BDBM50370619
PNG
(CHEMBL4162416 | US10954217, Example 00264)
Show SMILES CC(=C)CN1CCN(CC1)c1ccc2CCCN(Cc2c1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C26H33N3O2/c1-21(2)18-27-13-15-28(16-14-27)25-11-10-23-9-6-12-29(19-24(23)17-25)26(30)31-20-22-7-4-3-5-8-22/h3-5,7-8,10-11,17H,1,6,9,12-16,18-20H2,2H3
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19n/an/an/an/an/an/an/an/a



University of Texas at Austin

Curated by ChEMBL


Assay Description
Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells by microbeta scintillation counting method


Eur J Med Chem 151: 557-567 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.024
BindingDB Entry DOI: 10.7270/Q28918FQ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM488123
PNG
(US10954217, Example Table 3.A5)
Show SMILES CCCN1CCN(CC1)c1ccc2CN(Cc2c1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C23H29N3O2/c1-2-10-24-11-13-25(14-12-24)22-9-8-20-16-26(17-21(20)15-22)23(27)28-18-19-6-4-3-5-7-19/h3-9,15H,2,10-14,16-18H2,1H3
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19n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
TBD


US Patent US10954217 (2021)


BindingDB Entry DOI: 10.7270/Q2JH3Q9M
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50370928
PNG
(CHEMBL4170703 | US10954217, Example 00255)
Show SMILES COc1cccc(c1)-c1ccc2CN(Cc3ccccc3)CCCc2c1
Show InChI InChI=1S/C24H25NO/c1-26-24-11-5-9-21(16-24)22-12-13-23-18-25(14-6-10-20(23)15-22)17-19-7-3-2-4-8-19/h2-5,7-9,11-13,15-16H,6,10,14,17-18H2,1H3
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21n/an/an/an/an/an/an/an/a



University of Texas at Austin

Curated by ChEMBL


Assay Description
Displacement of [3H]-Pentazocine from sigma1 receptor in guinea pig brain membrane by microbeta scintillation counting method


Eur J Med Chem 151: 557-567 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.024
BindingDB Entry DOI: 10.7270/Q28918FQ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50370928
PNG
(CHEMBL4170703 | US10954217, Example 00255)
Show SMILES COc1cccc(c1)-c1ccc2CN(Cc3ccccc3)CCCc2c1
Show InChI InChI=1S/C24H25NO/c1-26-24-11-5-9-21(16-24)22-12-13-23-18-25(14-6-10-20(23)15-22)17-19-7-3-2-4-8-19/h2-5,7-9,11-13,15-16H,6,10,14,17-18H2,1H3
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21n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
TBD


US Patent US10954217 (2021)


BindingDB Entry DOI: 10.7270/Q2JH3Q9M
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM488128
PNG
(US10954217, Example KTL-01-276)
Show SMILES Clc1cc(Cl)cc(c1)S(=O)(=O)N1Cc2ccc(cc2C1)N1CCN(CC=C)CC1
Show InChI InChI=1S/C21H23Cl2N3O2S/c1-2-5-24-6-8-25(9-7-24)20-4-3-16-14-26(15-17(16)10-20)29(27,28)21-12-18(22)11-19(23)13-21/h2-4,10-13H,1,5-9,14-15H2
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23n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
TBD


US Patent US10954217 (2021)


BindingDB Entry DOI: 10.7270/Q2JH3Q9M
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Rattus norvegicus (Rat))
BDBM50370780
PNG
(CHEMBL4164801)
Show SMILES [H][C@@]12C[C@@]([H])(N(CC1)C(=O)OCc1ccccc1)c1cc(ccc21)N1CCN(CCC(=O)OCC)CC1 |r|
Show InChI InChI=1S/C28H35N3O4/c1-2-34-27(32)11-12-29-14-16-30(17-15-29)23-8-9-24-22-10-13-31(26(18-22)25(24)19-23)28(33)35-20-21-6-4-3-5-7-21/h3-9,19,22,26H,2,10-18,20H2,1H3/t22-,26+/m0/s1
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24n/an/an/an/an/an/an/an/a



University of Texas at Austin

Curated by ChEMBL


Assay Description
Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells by microbeta scintillation counting method


Eur J Med Chem 151: 557-567 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.024
BindingDB Entry DOI: 10.7270/Q28918FQ
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))
BDBM50370625
PNG
(CHEMBL4173095 | US10954217, Example 00241)
Show SMILES CC(=C)CN1CCN(CC1)c1ccc2CCN(Cc2c1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C25H31N3O2/c1-20(2)17-26-12-14-27(15-13-26)24-9-8-22-10-11-28(18-23(22)16-24)25(29)30-19-21-6-4-3-5-7-21/h3-9,16H,1,10-15,17-19H2,2H3
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25n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
TBD


US Patent US10954217 (2021)


BindingDB Entry DOI: 10.7270/Q2JH3Q9M
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))
BDBM488128
PNG
(US10954217, Example KTL-01-276)
Show SMILES Clc1cc(Cl)cc(c1)S(=O)(=O)N1Cc2ccc(cc2C1)N1CCN(CC=C)CC1
Show InChI InChI=1S/C21H23Cl2N3O2S/c1-2-5-24-6-8-25(9-7-24)20-4-3-16-14-26(15-17(16)10-20)29(27,28)21-12-18(22)11-19(23)13-21/h2-4,10-13H,1,5-9,14-15H2
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25n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
TBD


US Patent US10954217 (2021)


BindingDB Entry DOI: 10.7270/Q2JH3Q9M
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Rattus norvegicus (Rat))
BDBM50370625
PNG
(CHEMBL4173095 | US10954217, Example 00241)
Show SMILES CC(=C)CN1CCN(CC1)c1ccc2CCN(Cc2c1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C25H31N3O2/c1-20(2)17-26-12-14-27(15-13-26)24-9-8-22-10-11-28(18-23(22)16-24)25(29)30-19-21-6-4-3-5-7-21/h3-9,16H,1,10-15,17-19H2,2H3
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25n/an/an/an/an/an/an/an/a



University of Texas at Austin

Curated by ChEMBL


Assay Description
Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells by microbeta scintillation counting method


Eur J Med Chem 151: 557-567 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.024
BindingDB Entry DOI: 10.7270/Q28918FQ
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))
BDBM488140
PNG
(US10954217, Example KTL-01-257)
Show SMILES CN1CCN(CC1)c1ccc2CCN(Cc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C20H23Cl2N3O2S/c1-23-6-8-24(9-7-23)19-3-2-15-4-5-25(14-16(15)10-19)28(26,27)20-12-17(21)11-18(22)13-20/h2-3,10-13H,4-9,14H2,1H3
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27n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
TBD


US Patent US10954217 (2021)


BindingDB Entry DOI: 10.7270/Q2JH3Q9M
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))
BDBM488153
PNG
(US10954217, Example Table 3.A35)
Show SMILES CCN1CCN(CC1)c1ccc2CCCN(Cc2c1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C24H31N3O2/c1-2-25-13-15-26(16-14-25)23-11-10-21-9-6-12-27(18-22(21)17-23)24(28)29-19-20-7-4-3-5-8-20/h3-5,7-8,10-11,17H,2,6,9,12-16,18-19H2,1H3
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31n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
TBD


US Patent US10954217 (2021)


BindingDB Entry DOI: 10.7270/Q2JH3Q9M
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))
BDBM50370624
PNG
(CHEMBL4169752 | US10954217, Example 00234)
Show SMILES C(N1CCc2cc(ccc2C1)N1CCOCC1)c1ccccc1
Show InChI InChI=1S/C20H24N2O/c1-2-4-17(5-3-1)15-21-9-8-18-14-20(7-6-19(18)16-21)22-10-12-23-13-11-22/h1-7,14H,8-13,15-16H2
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33n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
TBD


US Patent US10954217 (2021)


BindingDB Entry DOI: 10.7270/Q2JH3Q9M
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Rattus norvegicus (Rat))
BDBM50370624
PNG
(CHEMBL4169752 | US10954217, Example 00234)
Show SMILES C(N1CCc2cc(ccc2C1)N1CCOCC1)c1ccccc1
Show InChI InChI=1S/C20H24N2O/c1-2-4-17(5-3-1)15-21-9-8-18-14-20(7-6-19(18)16-21)22-10-12-23-13-11-22/h1-7,14H,8-13,15-16H2
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33n/an/an/an/an/an/an/an/a



University of Texas at Austin

Curated by ChEMBL


Assay Description
Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells by microbeta scintillation counting method


Eur J Med Chem 151: 557-567 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.024
BindingDB Entry DOI: 10.7270/Q28918FQ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM488134
PNG
(US10954217, Example Table 3.A16)
Show SMILES O=C(OCc1ccccc1)N1CCc2ccc(cc2C1)N1CCN(CC1)C1CCCCC1
Show InChI InChI=1S/C27H35N3O2/c31-27(32-21-22-7-3-1-4-8-22)30-14-13-23-11-12-26(19-24(23)20-30)29-17-15-28(16-18-29)25-9-5-2-6-10-25/h1,3-4,7-8,11-12,19,25H,2,5-6,9-10,13-18,20-21H2
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35n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
TBD


US Patent US10954217 (2021)


BindingDB Entry DOI: 10.7270/Q2JH3Q9M
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM488137
PNG
(US10954217, Example Table 3.A19)
Show SMILES C=CCN1CCN(CC1)c1ccc2CN(CCc2c1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C24H29N3O2/c1-2-11-25-13-15-26(16-14-25)23-9-8-22-18-27(12-10-21(22)17-23)24(28)29-19-20-6-4-3-5-7-20/h2-9,17H,1,10-16,18-19H2
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36n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
TBD


US Patent US10954217 (2021)


BindingDB Entry DOI: 10.7270/Q2JH3Q9M
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))
BDBM488130
PNG
(US10954217, Example Table 3.A12)
Show SMILES O=C(OCc1ccccc1)N1CCc2ccc(cc2C1)N1CCN(CC1)C1CCC1
Show InChI InChI=1S/C25H31N3O2/c29-25(30-19-20-5-2-1-3-6-20)28-12-11-21-9-10-24(17-22(21)18-28)27-15-13-26(14-16-27)23-7-4-8-23/h1-3,5-6,9-10,17,23H,4,7-8,11-16,18-19H2
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39n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
TBD


US Patent US10954217 (2021)


BindingDB Entry DOI: 10.7270/Q2JH3Q9M
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50370518
PNG
(CHEMBL4176474 | US10954217, Example 00229)
Show SMILES O=C(OCc1ccccc1)N1Cc2ccc(cc2C1)N1CCN(CC1)C1CCCC1
Show InChI InChI=1S/C25H31N3O2/c29-25(30-19-20-6-2-1-3-7-20)28-17-21-10-11-24(16-22(21)18-28)27-14-12-26(13-15-27)23-8-4-5-9-23/h1-3,6-7,10-11,16,23H,4-5,8-9,12-15,17-19H2
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44n/an/an/an/an/an/an/an/a



University of Texas at Austin

Curated by ChEMBL


Assay Description
Displacement of [3H]-Pentazocine from sigma1 receptor in guinea pig brain membrane by microbeta scintillation counting method


Eur J Med Chem 151: 557-567 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.024
BindingDB Entry DOI: 10.7270/Q28918FQ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50370518
PNG
(CHEMBL4176474 | US10954217, Example 00229)
Show SMILES O=C(OCc1ccccc1)N1Cc2ccc(cc2C1)N1CCN(CC1)C1CCCC1
Show InChI InChI=1S/C25H31N3O2/c29-25(30-19-20-6-2-1-3-7-20)28-17-21-10-11-24(16-22(21)18-28)27-14-12-26(13-15-27)23-8-4-5-9-23/h1-3,6-7,10-11,16,23H,4-5,8-9,12-15,17-19H2
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44n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
TBD


US Patent US10954217 (2021)


BindingDB Entry DOI: 10.7270/Q2JH3Q9M
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50370619
PNG
(CHEMBL4162416 | US10954217, Example 00264)
Show SMILES CC(=C)CN1CCN(CC1)c1ccc2CCCN(Cc2c1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C26H33N3O2/c1-21(2)18-27-13-15-28(16-14-27)25-11-10-23-9-6-12-29(19-24(23)17-25)26(30)31-20-22-7-4-3-5-8-22/h3-5,7-8,10-11,17H,1,6,9,12-16,18-20H2,2H3
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48n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
TBD


US Patent US10954217 (2021)


BindingDB Entry DOI: 10.7270/Q2JH3Q9M
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50370619
PNG
(CHEMBL4162416 | US10954217, Example 00264)
Show SMILES CC(=C)CN1CCN(CC1)c1ccc2CCCN(Cc2c1)C(=O)OCc1ccccc1
Show InChI InChI=1S/C26H33N3O2/c1-21(2)18-27-13-15-28(16-14-27)25-11-10-23-9-6-12-29(19-24(23)17-25)26(30)31-20-22-7-4-3-5-8-22/h3-5,7-8,10-11,17H,1,6,9,12-16,18-20H2,2H3
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48n/an/an/an/an/an/an/an/a



University of Texas at Austin

Curated by ChEMBL


Assay Description
Displacement of [3H]-Pentazocine from sigma1 receptor in guinea pig brain membrane by microbeta scintillation counting method


Eur J Med Chem 151: 557-567 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.024
BindingDB Entry DOI: 10.7270/Q28918FQ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50370628
PNG
(CHEMBL4166276 | US10954217, Example 00262)
Show SMILES O=C(OCc1ccccc1)N1CCCc2ccc(cc2C1)N1CCN(CC1)C1CCCC1
Show InChI InChI=1S/C27H35N3O2/c31-27(32-21-22-7-2-1-3-8-22)30-14-6-9-23-12-13-26(19-24(23)20-30)29-17-15-28(16-18-29)25-10-4-5-11-25/h1-3,7-8,12-13,19,25H,4-6,9-11,14-18,20-21H2
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49n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
TBD


US Patent US10954217 (2021)


BindingDB Entry DOI: 10.7270/Q2JH3Q9M
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50370628
PNG
(CHEMBL4166276 | US10954217, Example 00262)
Show SMILES O=C(OCc1ccccc1)N1CCCc2ccc(cc2C1)N1CCN(CC1)C1CCCC1
Show InChI InChI=1S/C27H35N3O2/c31-27(32-21-22-7-2-1-3-8-22)30-14-6-9-23-12-13-26(19-24(23)20-30)29-17-15-28(16-18-29)25-10-4-5-11-25/h1-3,7-8,12-13,19,25H,4-6,9-11,14-18,20-21H2
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49n/an/an/an/an/an/an/an/a



University of Texas at Austin

Curated by ChEMBL


Assay Description
Displacement of [3H]-Pentazocine from sigma1 receptor in guinea pig brain membrane by microbeta scintillation counting method


Eur J Med Chem 151: 557-567 (2018)


Article DOI: 10.1016/j.ejmech.2018.02.024
BindingDB Entry DOI: 10.7270/Q28918FQ
More data for this
Ligand-Target Pair
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