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PubMed code 1310114

Compile data set for download or QSAR
Found 30 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)
BDBM50000066
PNG
((2-Azepan-1-yl-ethyl)-[2-(3,4-dichloro-phenyl)-eth...)
Show SMILES CN(CCN1CCCCCC1)CCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C17H26Cl2N2/c1-20(12-13-21-9-4-2-3-5-10-21)11-8-15-6-7-16(18)17(19)14-15/h6-7,14H,2-5,8-13H2,1H3
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0.170n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes


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


(HUMAN)
BDBM50000068
PNG
(CHEMBL142700 | [2-(3,4-Dichloro-phenyl)-ethyl]-met...)
Show SMILES CN(CCN1CCCCC1)CCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H24Cl2N2/c1-19(11-12-20-8-3-2-4-9-20)10-7-14-5-6-15(17)16(18)13-14/h5-6,13H,2-4,7-12H2,1H3
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0.260n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes


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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0.340n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes


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


(HUMAN)
BDBM50000078
PNG
((3,4-Dichloro-benzyl)-methyl-(2-pyrrolidin-1-yl-et...)
Show SMILES CN(CCN1CCCC1)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C14H20Cl2N2/c1-17(8-9-18-6-2-3-7-18)11-12-4-5-13(15)14(16)10-12/h4-5,10H,2-3,6-9,11H2,1H3
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0.380n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes


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


(HUMAN)
BDBM50000065
PNG
(CHEMBL141501 | [2-(3,4-Dichloro-phenyl)-ethyl]-eth...)
Show SMILES CCN(CCN1CCCC1)CCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H24Cl2N2/c1-2-19(11-12-20-8-3-4-9-20)10-7-14-5-6-15(17)16(18)13-14/h5-6,13H,2-4,7-12H2,1H3
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0.510n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes


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


(HUMAN)
BDBM50000067
PNG
(CHEMBL347514 | [2-(3,4-Dichloro-phenyl)-ethyl]-met...)
Show SMILES C[C@@H](CN1CCCC1)N(C)CCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H24Cl2N2/c1-13(12-20-8-3-4-9-20)19(2)10-7-14-5-6-15(17)16(18)11-14/h5-6,11,13H,3-4,7-10,12H2,1-2H3/t13-/m0/s1
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0.620n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes


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


(HUMAN)
BDBM50000070
PNG
(CHEMBL143178 | N-[2-(3,4-Dichloro-phenyl)-ethyl]-N...)
Show SMILES CCN(CC)CCN(C)CCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C15H24Cl2N2/c1-4-19(5-2)11-10-18(3)9-8-13-6-7-14(16)15(17)12-13/h6-7,12H,4-5,8-11H2,1-3H3
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0.730n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes


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


(HUMAN)
BDBM50000080
PNG
(CHEMBL422834 | [2-(3,4-Dichloro-phenyl)-ethyl]-met...)
Show SMILES C[C@H](CN1CCCC1)N(C)CCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H24Cl2N2/c1-13(12-20-8-3-4-9-20)19(2)10-7-14-5-6-15(17)16(18)11-14/h5-6,11,13H,3-4,7-10,12H2,1-2H3/t13-/m1/s1
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0.830n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes


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


(HUMAN)
BDBM50000074
PNG
(CHEMBL142596 | [2-(3-Chloro-phenyl)-ethyl]-methyl-...)
Show SMILES CN(CCN1CCCC1)CCc1cccc(Cl)c1
Show InChI InChI=1S/C15H23ClN2/c1-17(11-12-18-8-2-3-9-18)10-7-14-5-4-6-15(16)13-14/h4-6,13H,2-3,7-12H2,1H3
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0.840n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes


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


(HUMAN)
BDBM50000079
PNG
(CHEMBL142755 | [2-(3,4-Dichloro-phenyl)-ethyl]-(2-...)
Show SMILES Clc1ccc(CCNCCN2CCCC2)cc1Cl
Show InChI InChI=1S/C14H20Cl2N2/c15-13-4-3-12(11-14(13)16)5-6-17-7-10-18-8-1-2-9-18/h3-4,11,17H,1-2,5-10H2
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1.11n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes


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


(HUMAN)
BDBM50000071
PNG
(CHEMBL143360 | N-[2-(3,4-Dichloro-phenyl)-ethyl]-N...)
Show SMILES CN(C)CCN(C)CCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C13H20Cl2N2/c1-16(2)8-9-17(3)7-6-11-4-5-12(14)13(15)10-11/h4-5,10H,6-9H2,1-3H3
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1.26n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes


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


(HUMAN)
BDBM50000076
PNG
(CHEMBL141945 | [2-(3,4-Dichloro-phenyl)-ethyl]-pro...)
Show SMILES CCCN(CCN1CCCC1)CCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C17H26Cl2N2/c1-2-8-20(12-13-21-9-3-4-10-21)11-7-15-5-6-16(18)17(19)14-15/h5-6,14H,2-4,7-13H2,1H3
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1.35n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes


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


(HUMAN)
BDBM50000073
PNG
(Allyl-[2-(3,4-dichloro-phenyl)-ethyl]-(2-pyrrolidi...)
Show SMILES Clc1ccc(CCN(CCN2CCCC2)CC=C)cc1Cl
Show InChI InChI=1S/C17H24Cl2N2/c1-2-8-20(12-13-21-9-3-4-10-21)11-7-15-5-6-16(18)17(19)14-15/h2,5-6,14H,1,3-4,7-13H2
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1.39n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes


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


(HUMAN)
BDBM50000085
PNG
(CHEMBL142297 | N*1*-[2-(3,4-Dichloro-phenyl)-ethyl...)
Show SMILES CC(CN(C)CCc1ccc(Cl)c(Cl)c1)N(C)C
Show InChI InChI=1S/C14H22Cl2N2/c1-11(17(2)3)10-18(4)8-7-12-5-6-13(15)14(16)9-12/h5-6,9,11H,7-8,10H2,1-4H3
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1.46n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes


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


(HUMAN)
BDBM50000081
PNG
(CHEMBL358109 | [2-(4-Chloro-phenyl)-ethyl]-methyl-...)
Show SMILES CN(CCN1CCCC1)CCc1ccc(Cl)cc1
Show InChI InChI=1S/C15H23ClN2/c1-17(12-13-18-9-2-3-10-18)11-8-14-4-6-15(16)7-5-14/h4-7H,2-3,8-13H2,1H3
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1.47n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes


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


(HUMAN)
BDBM50000083
PNG
(CHEMBL142336 | [2-(3,4-Dichloro-phenyl)-ethyl]-met...)
Show SMILES CN(CCCN1CCCC1)CCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H24Cl2N2/c1-19(8-4-11-20-9-2-3-10-20)12-7-14-5-6-15(17)16(18)13-14/h5-6,13H,2-4,7-12H2,1H3
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1.76n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes


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


(HUMAN)
BDBM50000082
PNG
(CHEMBL142353 | Methyl-(2-naphthalen-2-yl-ethyl)-(2...)
Show SMILES CN(CCN1CCCC1)CCc1ccc2ccccc2c1
Show InChI InChI=1S/C19H26N2/c1-20(14-15-21-11-4-5-12-21)13-10-17-8-9-18-6-2-3-7-19(18)16-17/h2-3,6-9,16H,4-5,10-15H2,1H3
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2.09n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes


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


(HUMAN)
BDBM50000086
PNG
(CHEMBL142406 | N-[2-(3,4-Dichloro-phenyl)-ethyl]-N...)
Show SMILES CNCCN(C)CCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C12H18Cl2N2/c1-15-6-8-16(2)7-5-10-3-4-11(13)12(14)9-10/h3-4,9,15H,5-8H2,1-2H3
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5.78n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes


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


(HUMAN)
BDBM50000072
PNG
(CHEMBL409984 | Methyl-phenethyl-(2-pyrrolidin-1-yl...)
Show SMILES CN(CCN1CCCC1)CCc1ccccc1
Show InChI InChI=1S/C15H24N2/c1-16(13-14-17-10-5-6-11-17)12-9-15-7-3-2-4-8-15/h2-4,7-8H,5-6,9-14H2,1H3
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7.40n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes


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


(HUMAN)
BDBM50000077
PNG
(Butyl-[2-(3,4-dichloro-phenyl)-ethyl]-(2-pyrrolidi...)
Show SMILES CCCCN(CCN1CCCC1)CCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C18H28Cl2N2/c1-2-3-9-22(14-13-21-10-4-5-11-21)12-8-16-6-7-17(19)18(20)15-16/h6-7,15H,2-5,8-14H2,1H3
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11.7n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes


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


(HUMAN)
BDBM50000075
PNG
(CHEMBL143249 | N'-[2-(3,4-Dichloro-phenyl)-ethyl]-...)
Show SMILES CN(C)CCNCCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C12H18Cl2N2/c1-16(2)8-7-15-6-5-10-3-4-11(13)12(14)9-10/h3-4,9,15H,5-8H2,1-2H3
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20.2n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes


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


(HUMAN)
BDBM50000084
PNG
(CHEMBL325320 | N*1*-[2-(3,4-Dichloro-phenyl)-ethyl...)
Show SMILES NCCNCCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C10H14Cl2N2/c11-9-2-1-8(7-10(9)12)3-5-14-6-4-13/h1-2,7,14H,3-6,13H2
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277n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes


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


(Rattus norvegicus (rat))
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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1.11E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Ability of the compound to displace [3H]-sulpiride from dopamine receptor D2 in rat brain


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


(Rattus norvegicus (rat))
BDBM50000068
PNG
(CHEMBL142700 | [2-(3,4-Dichloro-phenyl)-ethyl]-met...)
Show SMILES CN(CCN1CCCCC1)CCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H24Cl2N2/c1-19(11-12-20-8-3-2-4-9-20)10-7-14-5-6-15(17)16(18)13-14/h5-6,13H,2-4,7-12H2,1H3
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1.21E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Ability of the compound to displace [3H]-sulpiride from dopamine receptor D2 in rat brain


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


(Rattus norvegicus (rat))
BDBM50000078
PNG
((3,4-Dichloro-benzyl)-methyl-(2-pyrrolidin-1-yl-et...)
Show SMILES CN(CCN1CCCC1)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C14H20Cl2N2/c1-17(8-9-18-6-2-3-7-18)11-12-4-5-13(15)14(16)10-12/h4-5,10H,2-3,6-9,11H2,1H3
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1.30E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Ability of the compound to displace [3H]-sulpiride from dopamine receptor D2 in rat brain


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


(Rattus norvegicus (rat))
BDBM50000065
PNG
(CHEMBL141501 | [2-(3,4-Dichloro-phenyl)-ethyl]-eth...)
Show SMILES CCN(CCN1CCCC1)CCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H24Cl2N2/c1-2-19(11-12-20-8-3-4-9-20)10-7-14-5-6-15(17)16(18)13-14/h5-6,13H,2-4,7-12H2,1H3
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1.67E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Ability of the compound to displace [3H]-sulpiride from dopamine receptor D2 in rat brain


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


(Rattus norvegicus (rat))
BDBM50000070
PNG
(CHEMBL143178 | N-[2-(3,4-Dichloro-phenyl)-ethyl]-N...)
Show SMILES CCN(CC)CCN(C)CCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C15H24Cl2N2/c1-4-19(5-2)11-10-18(3)9-8-13-6-7-14(16)15(17)12-13/h6-7,12H,4-5,8-11H2,1-3H3
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3.01E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Ability of the compound to displace [3H]-sulpiride from dopamine receptor D2 in rat brain


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


(Rattus norvegicus (rat))
BDBM50000074
PNG
(CHEMBL142596 | [2-(3-Chloro-phenyl)-ethyl]-methyl-...)
Show SMILES CN(CCN1CCCC1)CCc1cccc(Cl)c1
Show InChI InChI=1S/C15H23ClN2/c1-17(11-12-18-8-2-3-9-18)10-7-14-5-4-6-15(16)13-14/h4-6,13H,2-3,7-12H2,1H3
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6.50E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Ability of the compound to displace [3H]-sulpiride from dopamine receptor D2 in rat brain


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


(Rattus norvegicus (rat))
BDBM50000066
PNG
((2-Azepan-1-yl-ethyl)-[2-(3,4-dichloro-phenyl)-eth...)
Show SMILES CN(CCN1CCCCCC1)CCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C17H26Cl2N2/c1-20(12-13-21-9-4-2-3-5-10-21)11-8-15-6-7-16(18)17(19)14-15/h6-7,14H,2-5,8-13H2,1H3
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6.75E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Ability of the compound to displace [3H]-sulpiride from dopamine receptor D2 in rat brain


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


(Rattus norvegicus (rat))
BDBM50000067
PNG
(CHEMBL347514 | [2-(3,4-Dichloro-phenyl)-ethyl]-met...)
Show SMILES C[C@@H](CN1CCCC1)N(C)CCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H24Cl2N2/c1-13(12-20-8-3-4-9-20)19(2)10-7-14-5-6-15(17)16(18)11-14/h5-6,11,13H,3-4,7-10,12H2,1-2H3/t13-/m0/s1
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1.12E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Ability of the compound to displace [3H]-sulpiride from dopamine receptor D2 in rat brain


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