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PubMed code 1656044

Compile data set for download or QSAR
Found 18 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)
BDBM50007314
PNG
(CHEMBL104834 | [2-(3,4-Dichloro-phenyl)-ethyl]-(2-...)
Show SMILES Clc1ccc(CCN[C@@H]2CCCC[C@@H]2N2CCCC2)cc1Cl
Show InChI InChI=1S/C18H26Cl2N2/c19-15-8-7-14(13-16(15)20)9-10-21-17-5-1-2-6-18(17)22-11-3-4-12-22/h7-8,13,17-18,21H,1-6,9-12H2/t17-,18+/m1/s1
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0.490n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibiton of [3H]-(+)-3-PPP binding to sigma of guinea pig brain


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


(HUMAN)
BDBM50007316
PNG
((3,4-Dichloro-benzyl)-methyl-(2-pyrrolidin-1-yl-cy...)
Show SMILES CN(Cc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@H]1N1CCCC1
Show InChI InChI=1S/C18H26Cl2N2/c1-21(13-14-8-9-15(19)16(20)12-14)17-6-2-3-7-18(17)22-10-4-5-11-22/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18+/m0/s1
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1.24n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Compound was tested for the inhibitory activity against Sigma opioid receptor by using [3H]-(+)-3-PPP as radioligand in guinea pig brain


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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1.30n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibiton of [3H]-(+)-3-PPP binding to sigma of guinea pig brain


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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2n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibiton of [3H]-(+)-3-PPP binding to sigma of guinea pig brain


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


(HUMAN)
BDBM50007312
PNG
(CHEMBL320828 | [2-(3,4-Dichloro-phenyl)-ethyl]-(2-...)
Show SMILES Clc1ccc(CCN[C@H]2CCCC[C@H]2N2CCCC2)cc1Cl
Show InChI InChI=1S/C18H26Cl2N2/c19-15-8-7-14(13-16(15)20)9-10-21-17-5-1-2-6-18(17)22-11-3-4-12-22/h7-8,13,17-18,21H,1-6,9-12H2/t17-,18+/m0/s1
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2.40n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibiton of [3H]-(+)-3-PPP binding to sigma of guinea pig brain


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


(HUMAN)
BDBM50007315
PNG
(CHEMBL103065 | [2-(3,4-Dichloro-phenyl)-ethyl]-eth...)
Show SMILES CCN(CCc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@H]1N1CCCC1
Show InChI InChI=1S/C20H30Cl2N2/c1-2-23(14-11-16-9-10-17(21)18(22)15-16)19-7-3-4-8-20(19)24-12-5-6-13-24/h9-10,15,19-20H,2-8,11-14H2,1H3/t19-,20+/m0/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
Inhibiton of [3H]-(+)-3-PPP binding to sigma of guinea pig brain


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


(HUMAN)
BDBM50007313
PNG
(CHEMBL102695 | [2-(3,4-Dichloro-phenyl)-ethyl]-eth...)
Show SMILES CCN(CCc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@@H]1N1CCCC1
Show InChI InChI=1S/C20H30Cl2N2/c1-2-23(14-11-16-9-10-17(21)18(22)15-16)19-7-3-4-8-20(19)24-12-5-6-13-24/h9-10,15,19-20H,2-8,11-14H2,1H3/t19-,20+/m1/s1
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3.5n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Compound was tested for the inhibitory activity against Sigma opioid receptor by using [3H]-(+)-3-PPP as radioligand in guinea pig brain


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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6n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibiton of [3H]-(+)-3-PPP binding to sigma of guinea pig brain


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


(HUMAN)
BDBM50007322
PNG
(2-(3,4-Dichloro-phenyl)-N-(2-pyrrolidin-1-yl-cyclo...)
Show SMILES Clc1ccc(CC(=O)N[C@@H]2CCCC[C@@H]2N2CCCC2)cc1Cl
Show InChI InChI=1S/C18H24Cl2N2O/c19-14-8-7-13(11-15(14)20)12-18(23)21-16-5-1-2-6-17(16)22-9-3-4-10-22/h7-8,11,16-17H,1-6,9-10,12H2,(H,21,23)/t16-,17+/m1/s1
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11.2n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Compound was tested for the inhibitory activity against Sigma opioid receptor by using [3H]-(+)-3-PPP as radioligand in guinea pig brain


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


(HUMAN)
BDBM50007319
PNG
(CHEMBL103849 | Cyclopropylmethyl-[2-(3,4-dichloro-...)
Show SMILES Clc1ccc(CCN(CC2CC2)[C@@H]2CCCC[C@@H]2N2CCCC2)cc1Cl
Show InChI InChI=1S/C22H32Cl2N2/c23-19-10-9-17(15-20(19)24)11-14-26(16-18-7-8-18)22-6-2-1-5-21(22)25-12-3-4-13-25/h9-10,15,18,21-22H,1-8,11-14,16H2/t21-,22+/m0/s1
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38n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibiton of [3H]-(+)-3-PPP binding to sigma of guinea pig brain


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


(HUMAN)
BDBM50007321
PNG
(CHEMBL316797 | [2-(3,4-Dichloro-phenyl)-ethyl]-pro...)
Show SMILES CCCN(CCc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@@H]1N1CCCC1
Show InChI InChI=1S/C21H32Cl2N2/c1-2-12-24(15-11-17-9-10-18(22)19(23)16-17)20-7-3-4-8-21(20)25-13-5-6-14-25/h9-10,16,20-21H,2-8,11-15H2,1H3/t20-,21+/m1/s1
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55.7n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibiton of [3H]-(+)-3-PPP binding to sigma of guinea pig brain


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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64.9n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibiton of [3H]-(+)-3-PPP binding to sigma of guinea pig brain


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


(HUMAN)
BDBM50007317
PNG
(CHEMBL104992 | [2-(3,4-Dichloro-phenyl)-ethyl]-pro...)
Show SMILES CCCN(CCc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@H]1N1CCCC1
Show InChI InChI=1S/C21H32Cl2N2/c1-2-12-24(15-11-17-9-10-18(22)19(23)16-17)20-7-3-4-8-21(20)25-13-5-6-14-25/h9-10,16,20-21H,2-8,11-15H2,1H3/t20-,21+/m0/s1
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140n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibiton of [3H]-(+)-3-PPP binding to sigma of guinea pig brain


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


(HUMAN)
BDBM50007318
PNG
(2-(3,4-Dichloro-phenyl)-N-(2-pyrrolidin-1-yl-cyclo...)
Show SMILES Clc1ccc(CC(=O)N[C@H]2CCCC[C@H]2N2CCCC2)cc1Cl
Show InChI InChI=1S/C18H24Cl2N2O/c19-14-8-7-13(11-15(14)20)12-18(23)21-16-5-1-2-6-17(16)22-9-3-4-10-22/h7-8,11,16-17H,1-6,9-10,12H2,(H,21,23)/t16-,17+/m0/s1
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146n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibiton of [3H]-(+)-3-PPP binding to sigma of guinea pig brain


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


(HUMAN)
BDBM50007320
PNG
(CHEMBL103519 | Cyclopropylmethyl-[2-(3,4-dichloro-...)
Show SMILES Clc1ccc(CCN(CC2CC2)[C@H]2CCCC[C@H]2N2CCCC2)cc1Cl
Show InChI InChI=1S/C22H32Cl2N2/c23-19-10-9-17(15-20(19)24)11-14-26(16-18-7-8-18)22-6-2-1-5-21(22)25-12-3-4-13-25/h9-10,15,18,21-22H,1-8,11-14,16H2/t21-,22+/m1/s1
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412n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibiton of [3H]-(+)-3-PPP binding to sigma of guinea pig brain


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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538n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibiton of [3H]-(+)-3-PPP binding to sigma of guinea pig brain


Citation and Details
More data for this
Ligand-Target Pair
NMDA receptor subunit 2C (GluN2C)


(Rattus norvegicus (Rat))
BDBM50007314
PNG
(CHEMBL104834 | [2-(3,4-Dichloro-phenyl)-ethyl]-(2-...)
Show SMILES Clc1ccc(CCN[C@@H]2CCCC[C@@H]2N2CCCC2)cc1Cl
Show InChI InChI=1S/C18H26Cl2N2/c19-15-8-7-14(13-16(15)20)9-10-21-17-5-1-2-6-18(17)22-11-3-4-12-22/h7-8,13,17-18,21H,1-6,9-12H2/t17-,18+/m1/s1
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6.88E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Compound was tested for the inhibitory concentration against phencyclidine by using [3H]-TCP as radioligand at PCP receptor in guinea pig brain


Citation and Details
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50007314
PNG
(CHEMBL104834 | [2-(3,4-Dichloro-phenyl)-ethyl]-(2-...)
Show SMILES Clc1ccc(CCN[C@@H]2CCCC[C@@H]2N2CCCC2)cc1Cl
Show InChI InChI=1S/C18H26Cl2N2/c19-15-8-7-14(13-16(15)20)9-10-21-17-5-1-2-6-18(17)22-11-3-4-12-22/h7-8,13,17-18,21H,1-6,9-12H2/t17-,18+/m1/s1
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8.51E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Compound was tested for the inhibitory concentration against dopamine receptor D2 by using [3H]-()-sulpiride) as radioligand in guinea pig brain


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