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Articleid 50029052

Compile data set for download or QSAR
Found 8 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
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50280995
PNG
(CHEMBL542638 | N-Adamantan-1-yl-N'-o-tolyl-acetami...)
Show SMILES CC(NC12CC3CC(CC(C3)C1)C2)=Nc1ccccc1C |w:13.16,TLB:2:3:10:7.6.8,2:3:5.6.10:8,12:3:10:7.6.8,THB:4:3:5.6.10:8,4:5:3.12.11:8,12:7:3.4.11:10|
Show InChI InChI=1S/C19H26N2/c1-13-5-3-4-6-18(13)20-14(2)21-19-10-15-7-16(11-19)9-17(8-15)12-19/h3-6,15-17H,7-12H2,1-2H3,(H,20,21)
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n/an/a 6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated for binding affinity against sigma opioid receptor using [3H]-DTG radioligand in guinea pig membranes

Bioorg Med Chem Lett 3: 2113-2116 (1993)


Article DOI: 10.1016/S0960-894X(01)81027-1
BindingDB Entry DOI: 10.7270/Q2930T28
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50280994
PNG
(CHEMBL63508 | N-Bicyclo[2.2.1]hept-2-yl-N'-o-tolyl...)
Show SMILES CC(NC1CC2CCC1C2)=Nc1ccccc1C |w:10.12,THB:2:3:9:7.6|
Show InChI InChI=1S/C16H22N2/c1-11-5-3-4-6-15(11)17-12(2)18-16-10-13-7-8-14(16)9-13/h3-6,13-14,16H,7-10H2,1-2H3,(H,17,18)
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n/an/a 9n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated for binding affinity against sigma opioid receptor using [3H]-DTG radioligand in guinea pig membranes

Bioorg Med Chem Lett 3: 2113-2116 (1993)


Article DOI: 10.1016/S0960-894X(01)81027-1
BindingDB Entry DOI: 10.7270/Q2930T28
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50280997
PNG
(CHEMBL544054 | N-Cyclohexyl-N'-o-tolyl-acetamidine...)
Show SMILES CC(NC1CCCCC1)=Nc1ccccc1C |w:9.10|
Show InChI InChI=1S/C15H22N2/c1-12-8-6-7-11-15(12)17-13(2)16-14-9-4-3-5-10-14/h6-8,11,14H,3-5,9-10H2,1-2H3,(H,16,17)
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n/an/a 9n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated for binding affinity against sigma opioid receptor using [3H]-DTG radioligand in guinea pig membranes

Bioorg Med Chem Lett 3: 2113-2116 (1993)


Article DOI: 10.1016/S0960-894X(01)81027-1
BindingDB Entry DOI: 10.7270/Q2930T28
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50280991
PNG
(CHEMBL538754 | N,N'-Di-o-tolyl-acetamidine; hydroc...)
Show SMILES CC(Nc1ccccc1C)=Nc1ccccc1C |w:10.11|
Show InChI InChI=1S/C16H18N2/c1-12-8-4-6-10-15(12)17-14(3)18-16-11-7-5-9-13(16)2/h4-11H,1-3H3,(H,17,18)
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n/an/a 15n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated for binding affinity against sigma opioid receptor using [3H]-DTG radioligand in guinea pig membranes

Bioorg Med Chem Lett 3: 2113-2116 (1993)


Article DOI: 10.1016/S0960-894X(01)81027-1
BindingDB Entry DOI: 10.7270/Q2930T28
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50280993
PNG
(CHEMBL67388 | N,N'-Di-adamantan-1-yl-acetamidine)
Show SMILES CC(NC12CC3CC(CC(C3)C1)C2)=NC12CC3CC(CC(C3)C1)C2 |w:13.16,TLB:17:18:22:16.15.21,10:9:12:5.4.6,10:5:12:9.11.8,23:14:21:18.17.19,THB:17:16:22:18.23.19,8:9:4:7.12.6,8:7:4:9.11.10,23:18:14.22.15:21,TEB:13:14:21:18.17.19,13:14:16.17.21:19|
Show InChI InChI=1S/C22H34N2/c1-14(23-21-8-15-2-16(9-21)4-17(3-15)10-21)24-22-11-18-5-19(12-22)7-20(6-18)13-22/h15-20H,2-13H2,1H3,(H,23,24)
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n/an/a 16n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated for binding affinity against sigma opioid receptor using [3H]-DTG radioligand in guinea pig membranes

Bioorg Med Chem Lett 3: 2113-2116 (1993)


Article DOI: 10.1016/S0960-894X(01)81027-1
BindingDB Entry DOI: 10.7270/Q2930T28
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50280992
PNG
(CHEMBL67665 | N,N'-Bis-(4-bromo-2-methyl-phenyl)-a...)
Show SMILES CC(Nc1ccc(Br)cc1C)=Nc1ccc(Br)cc1C |w:11.12|
Show InChI InChI=1S/C16H16Br2N2/c1-10-8-13(17)4-6-15(10)19-12(3)20-16-7-5-14(18)9-11(16)2/h4-9H,1-3H3,(H,19,20)
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n/an/a 26n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated for binding affinity against sigma opioid receptor using [3H]-DTG radioligand in guinea pig membranes

Bioorg Med Chem Lett 3: 2113-2116 (1993)


Article DOI: 10.1016/S0960-894X(01)81027-1
BindingDB Entry DOI: 10.7270/Q2930T28
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 |w:10.11|
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/a 32n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated for binding affinity against sigma opioid receptor using [3H]-DTG radioligand in guinea pig membranes

Bioorg Med Chem Lett 3: 2113-2116 (1993)


Article DOI: 10.1016/S0960-894X(01)81027-1
BindingDB Entry DOI: 10.7270/Q2930T28
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50280996
PNG
(CHEMBL67010 | N-Adamantan-1-yl-N'-cyclohexyl-aceta...)
Show SMILES CC(NC1CCCCC1)=NC12CC3CC(CC(C3)C1)C2 |w:9.10,TLB:13:14:18:12.11.17,THB:11:10:12.13.17:15,11:12:10.19.18:15,13:12:18:14.19.15,TEB:9:10:17:14.13.15,9:10:12.13.17:15|
Show InChI InChI=1S/C18H30N2/c1-13(19-17-5-3-2-4-6-17)20-18-10-14-7-15(11-18)9-16(8-14)12-18/h14-17H,2-12H2,1H3,(H,19,20)
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n/an/a 72n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated for binding affinity against sigma opioid receptor using [3H]-DTG radioligand in guinea pig membranes

Bioorg Med Chem Lett 3: 2113-2116 (1993)


Article DOI: 10.1016/S0960-894X(01)81027-1
BindingDB Entry DOI: 10.7270/Q2930T28
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%