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PubMed code 1447735

Compile data set for download or QSAR
Found 17 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


(HUMAN)
BDBM50003753
PNG
(6,7-Dichloro-2-(2-pyrrolidin-1-yl-ethyl)-1,2,3,4-t...)
Show SMILES Clc1cc2CCN(CCN3CCCC3)Cc2cc1Cl
Show InChI InChI=1S/C15H20Cl2N2/c16-14-9-12-3-6-19(11-13(12)10-15(14)17)8-7-18-4-1-2-5-18/h9-10H,1-8,11H2
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PubMed
1.30n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity for sigma receptor using [3H]-(+)-pentazocine in guinea pig brain homogenates


Citation and Details
More data for this
Ligand-Target Pair
Sigma


(HUMAN)
BDBM50003748
PNG
(CHEMBL342223 | [2-(3,4-Dichloro-phenyl)-ethyl]-(1-...)
Show SMILES CCN1CCCC1CN(C)CCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H24Cl2N2/c1-3-20-9-4-5-14(20)12-19(2)10-8-13-6-7-15(17)16(18)11-13/h6-7,11,14H,3-5,8-10,12H2,1-2H3
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1.5n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity for sigma receptor using [3H]-(+)-pentazocine in guinea pig brain homogenates


Citation and Details
More data for this
Ligand-Target Pair
Sigma


(HUMAN)
BDBM50003754
PNG
((-)-1-[2-(3,4-Dichloro-phenyl)-ethyl]-2-pyrrolidin...)
Show SMILES Clc1ccc(CCN2CCC[C@H]2CN2CCCC2)cc1Cl
Show InChI InChI=1S/C17H24Cl2N2/c18-16-6-5-14(12-17(16)19)7-11-21-10-3-4-15(21)13-20-8-1-2-9-20/h5-6,12,15H,1-4,7-11,13H2/t15-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity for sigma receptor using [3H]-(+)-pentazocine in guinea pig brain homogenates


Citation and Details
More data for this
Ligand-Target Pair
Sigma


(HUMAN)
BDBM50000069
PNG
(CHEMBL20377 | [2-(3,4-Dichloro-phenyl)-ethyl]-meth...)
Show SMILES CN(CCN1CCCC1)CCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C15H22Cl2N2/c1-18(10-11-19-7-2-3-8-19)9-6-13-4-5-14(16)15(17)12-13/h4-5,12H,2-3,6-11H2,1H3
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2.10n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity for sigma receptor using [3H]-(+)-pentazocine in guinea pig brain homogenates


Citation and Details
More data for this
Ligand-Target Pair
Sigma


(HUMAN)
BDBM50003750
PNG
(CHEMBL137348 | [2-(3,4-Dichloro-phenyl)-ethyl]-met...)
Show SMILES CN(CCc1ccc(Cl)c(Cl)c1)C1CCCN(C)C1
Show InChI InChI=1S/C15H22Cl2N2/c1-18-8-3-4-13(11-18)19(2)9-7-12-5-6-14(16)15(17)10-12/h5-6,10,13H,3-4,7-9,11H2,1-2H3
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2.30n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity for sigma receptor using [3H]-(+)-pentazocine in guinea pig brain homogenates


Citation and Details
More data for this
Ligand-Target Pair
Sigma


(HUMAN)
BDBM50003752
PNG
(1-[2-(3,4-Dichloro-phenyl)-ethyl]-3-pyrrolidin-1-y...)
Show SMILES Clc1ccc(CCN2CCCCC(C2)N2CCCC2)cc1Cl
Show InChI InChI=1S/C18H26Cl2N2/c19-17-7-6-15(13-18(17)20)8-12-21-9-2-1-5-16(14-21)22-10-3-4-11-22/h6-7,13,16H,1-5,8-12,14H2
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2.70n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity for sigma receptor using [3H]-(+)-pentazocine in guinea pig brain homogenates


Citation and Details
More data for this
Ligand-Target Pair
Sigma


(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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3.10n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity for sigma receptor using [3H]-(+)-pentazocine in guinea pig brain homogenates


Citation and Details
More data for this
Ligand-Target Pair
Sigma


(HUMAN)
BDBM50003745
PNG
(1-[2-(3,4-Dichloro-phenyl)-ethyl]-3-pyrrolidin-1-y...)
Show SMILES Clc1ccc(CCN2CCCC(C2)N2CCCC2)cc1Cl
Show InChI InChI=1S/C17H24Cl2N2/c18-16-6-5-14(12-17(16)19)7-11-20-8-3-4-15(13-20)21-9-1-2-10-21/h5-6,12,15H,1-4,7-11,13H2
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3.60n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity for sigma receptor using [3H]-(+)-pentazocine in guinea pig brain homogenates


Citation and Details
More data for this
Ligand-Target Pair
Sigma


(HUMAN)
BDBM50003744
PNG
(CHEMBL342942 | [2-(3,4-Dichloro-phenyl)-ethyl]-met...)
Show SMILES CN(CCc1ccc(Cl)c(Cl)c1)CC1CCCCN1C
Show InChI InChI=1S/C16H24Cl2N2/c1-19(12-14-5-3-4-9-20(14)2)10-8-13-6-7-15(17)16(18)11-13/h6-7,11,14H,3-5,8-10,12H2,1-2H3
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3.70n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity for sigma receptor using [3H]-(+)-pentazocine in guinea pig brain homogenates


Citation and Details
More data for this
Ligand-Target Pair
Sigma


(HUMAN)
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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3.70n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity for sigma receptor using [3H]-(+)-pentazocine in guinea pig brain homogenates


Citation and Details
More data for this
Ligand-Target Pair
Sigma


(HUMAN)
BDBM50003756
PNG
((+)-1-[2-(3,4-Dichloro-phenyl)-ethyl]-2-pyrrolidin...)
Show SMILES Clc1ccc(CCN2CCC[C@@H]2CN2CCCC2)cc1Cl
Show InChI InChI=1S/C17H24Cl2N2/c18-16-6-5-14(12-17(16)19)7-11-21-10-3-4-15(21)13-20-8-1-2-9-20/h5-6,12,15H,1-4,7-11,13H2/t15-/m1/s1
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4.30n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity for sigma receptor using [3H]-(+)-pentazocine in guinea pig brain homogenates


Citation and Details
More data for this
Ligand-Target Pair
Sigma


(HUMAN)
BDBM50003743
PNG
((-)-[2-(3,4-Dichloro-phenyl)-ethyl]-methyl-(2-pyrr...)
Show SMILES CN(CCc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@H]1N1CCCC1
Show InChI InChI=1S/C19H28Cl2N2/c1-22(13-10-15-8-9-16(20)17(21)14-15)18-6-2-3-7-19(18)23-11-4-5-12-23/h8-9,14,18-19H,2-7,10-13H2,1H3/t18-,19+/m0/s1
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7.80n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity for sigma receptor using [3H]-(+)-pentazocine in guinea pig brain homogenates


Citation and Details
More data for this
Ligand-Target Pair
Sigma


(HUMAN)
BDBM50003746
PNG
(CHEMBL138123 | [2-(3,4-Dichloro-phenyl)-ethyl]-(1-...)
Show SMILES CCN1CCCC1CNCCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C15H22Cl2N2/c1-2-19-9-3-4-13(19)11-18-8-7-12-5-6-14(16)15(17)10-12/h5-6,10,13,18H,2-4,7-9,11H2,1H3
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16n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity for sigma receptor using [3H]-(+)-pentazocine in guinea pig brain homogenates


Citation and Details
More data for this
Ligand-Target Pair
Sigma


(HUMAN)
BDBM50003747
PNG
((+)-[2-(3,4-Dichloro-phenyl)-ethyl]-methyl-(2-pyrr...)
Show SMILES CN(CCc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@@H]1N1CCCC1
Show InChI InChI=1S/C19H28Cl2N2/c1-22(13-10-15-8-9-16(20)17(21)14-15)18-6-2-3-7-19(18)23-11-4-5-12-23/h8-9,14,18-19H,2-7,10-13H2,1H3/t18-,19+/m1/s1
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19n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity for sigma receptor using [3H]-(+)-pentazocine in guinea pig brain homogenates


Citation and Details
More data for this
Ligand-Target Pair
Sigma


(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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28n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity for sigma receptor using [3H]-(+)-pentazocine in guinea pig brain homogenates


Citation and Details
More data for this
Ligand-Target Pair
Sigma


(HUMAN)
BDBM50003749
PNG
((2S)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-(p...)
Show SMILES CN(CCc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@@H]1N1CCCC1
Show InChI InChI=1S/C19H28Cl2N2/c1-22(13-10-15-8-9-16(20)17(21)14-15)18-6-2-3-7-19(18)23-11-4-5-12-23/h8-9,14,18-19H,2-7,10-13H2,1H3/t18-,19-/m0/s1
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427n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity for sigma receptor using [3H]-(+)-pentazocine in guinea pig brain homogenates


Citation and Details
More data for this
Ligand-Target Pair
Sigma


(HUMAN)
BDBM50003755
PNG
((2R)-N-[2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-(p...)
Show SMILES CN(CCc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCC1
Show InChI InChI=1S/C19H28Cl2N2/c1-22(13-10-15-8-9-16(20)17(21)14-15)18-6-2-3-7-19(18)23-11-4-5-12-23/h8-9,14,18-19H,2-7,10-13H2,1H3/t18-,19-/m1/s1
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455n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity for sigma receptor using [3H]-(+)-pentazocine in guinea pig brain homogenates


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