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Compile Data Set for Download or QSAR

Found 12 hits of kd for UniProtKB: Q99720   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50445185
PNG
(CHEMBL3103203)
Show SMILES CCCN(CCCc1ccccc1)CCc1ccc(N=[N+]=[N-])c(I)c1
Show InChI InChI=1S/C20H25IN4/c1-2-13-25(14-6-9-17-7-4-3-5-8-17)15-12-18-10-11-20(23-24-22)19(21)16-18/h3-5,7-8,10-11,16H,2,6,9,12-15H2,1H3
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n/an/an/a 7.20n/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [125I]N-IAC44 from sigma 1 receptor (unknown origin)


J Med Chem 56: 9809-19 (2013)


Article DOI: 10.1021/jm400660u
BindingDB Entry DOI: 10.7270/Q2QN688V
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50445186
PNG
(CHEMBL3103202)
Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccccc1)N2CCc1ccc(N=[N+]=[N-])c(I)c1
Show InChI InChI=1S/C24H25IN4O4/c1-32-24(31)22-20-10-8-17(14-21(22)33-23(30)16-5-3-2-4-6-16)29(20)12-11-15-7-9-19(27-28-26)18(25)13-15/h2-7,9,13,17,20-22H,8,10-12,14H2,1H3/t17-,20+,21-,22+/m0/s1
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n/an/an/a 11n/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [125I]N-IACoc from sigma 1 receptor (unknown origin)


J Med Chem 56: 9809-19 (2013)


Article DOI: 10.1021/jm400660u
BindingDB Entry DOI: 10.7270/Q2QN688V
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50035131
PNG
((+)-(6R,11S)-6,11-dimethyl-3-(3-methyl-but-2-enyl)...)
Show SMILES C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC=C(C)C
Show InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m1/s1
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n/an/an/a 11.6n/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Binding constant (Kd) for [3H]-DTG binding to Sigma opioid receptor type 1 of guinea pig brain membranes at 200 nM concentration of the compound


J Med Chem 45: 2662-5 (2002)


Article DOI: 10.1021/jm010501a
BindingDB Entry DOI: 10.7270/Q2C24X46
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM81982
PNG
(CAS_97-39-2 | DITOLYLGUANIDINE | DTG | Di-o-tolylg...)
Show SMILES Cc1ccccc1NC(N)=Nc1ccccc1C
Show InChI InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18)
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n/an/an/a 11.6n/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Binding constant (Kd) for [3H]DTG binding to Sigma opioid receptor type 1 of guinea pig brain membranes at 5 uM BNIT


J Med Chem 45: 2662-5 (2002)


Article DOI: 10.1021/jm010501a
BindingDB Entry DOI: 10.7270/Q2C24X46
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM81982
PNG
(CAS_97-39-2 | DITOLYLGUANIDINE | DTG | Di-o-tolylg...)
Show SMILES Cc1ccccc1NC(N)=Nc1ccccc1C
Show InChI InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18)
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n/an/an/a 13.6n/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Binding constant (Kd) for [3H]DTG binding to Sigma opioid receptor type 1 of guinea pig brain membranes at 1 uM BNIT


J Med Chem 45: 2662-5 (2002)


Article DOI: 10.1021/jm010501a
BindingDB Entry DOI: 10.7270/Q2C24X46
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50035131
PNG
((+)-(6R,11S)-6,11-dimethyl-3-(3-methyl-but-2-enyl)...)
Show SMILES C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC=C(C)C
Show InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m1/s1
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n/an/an/a 34.5n/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Binding affinity to Sigma opioid receptor type 1 sites in guinea pig brain membranes at 0.1 uM of BNIT


J Med Chem 45: 2662-5 (2002)


Article DOI: 10.1021/jm010501a
BindingDB Entry DOI: 10.7270/Q2C24X46
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM81982
PNG
(CAS_97-39-2 | DITOLYLGUANIDINE | DTG | Di-o-tolylg...)
Show SMILES Cc1ccccc1NC(N)=Nc1ccccc1C
Show InChI InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18)
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n/an/an/a 38.2n/an/an/an/an/a



George Washington University Medical Center

Curated by ChEMBL


Assay Description
Binding affinity against MCF cells in the membrane preparation using radioligand binding assay.


J Med Chem 37: 1737-9 (1994)


Article DOI: 10.1021/jm00038a002
BindingDB Entry DOI: 10.7270/Q2VX0FJ7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50543315
PNG
(CHEMBL4642064)
Show SMILES CC(CCc1c[nH]c2ccccc12)NC1CCN(CC1)C(=O)C(C)C
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n/an/an/a>1.00E+3n/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from recombinant sigma 1 receptor (unknown origin) expressed in baculovirus infected Sf9 cell membranes after 1.5...


ACS Med Chem Lett 11: 1555-1561 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00314
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50543316
PNG
(CHEMBL4640674)
Show SMILES NC(Cc1ccccc1)C(=O)N1CCN(CC1)c1ccc2nccn2n1
Show InChI InChI=1S/C19H22N6O/c20-16(14-15-4-2-1-3-5-15)19(26)24-12-10-23(11-13-24)18-7-6-17-21-8-9-25(17)22-18/h1-9,16H,10-14,20H2
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n/an/an/a>1.00E+3n/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from recombinant sigma 1 receptor (unknown origin) expressed in baculovirus infected Sf9 cell membranes after 1.5...


ACS Med Chem Lett 11: 1555-1561 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00314
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50543317
PNG
(CHEMBL4638486)
Show SMILES FC(F)(F)c1cccc(c1)N1CCC(N1)\N=C\c1ccc(Br)cc1
Show InChI InChI=1S/C17H15BrF3N3/c18-14-6-4-12(5-7-14)11-22-16-8-9-24(23-16)15-3-1-2-13(10-15)17(19,20)21/h1-7,10-11,16,23H,8-9H2/b22-11+
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n/an/an/a>1.00E+3n/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from recombinant sigma 1 receptor (unknown origin) expressed in baculovirus infected Sf9 cell membranes after 1.5...


ACS Med Chem Lett 11: 1555-1561 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00314
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50543318
PNG
(CHEMBL4644063)
Show SMILES CN(C)CC(NC(=O)c1cnn(c1C)-c1ccc(F)cc1)c1ccccc1
Show InChI InChI=1S/C21H23FN4O/c1-15-19(13-23-26(15)18-11-9-17(22)10-12-18)21(27)24-20(14-25(2)3)16-7-5-4-6-8-16/h4-13,20H,14H2,1-3H3,(H,24,27)
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n/an/an/a>1.00E+3n/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from recombinant sigma 1 receptor (unknown origin) expressed in baculovirus infected Sf9 cell membranes after 1.5...


ACS Med Chem Lett 11: 1555-1561 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00314
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50543319
PNG
(CHEMBL4639260)
Show SMILES O=C(N1CCC(C1)N1CCc2ccccc2C1)c1c[nH]c2ccccc12
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n/an/an/a>1.00E+3n/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from recombinant sigma 1 receptor (unknown origin) expressed in baculovirus infected Sf9 cell membranes after 1.5...


ACS Med Chem Lett 11: 1555-1561 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00314
More data for this
Ligand-Target Pair