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PubMed code 8360875

Compile data set for download or QSAR
Found 23 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))		BDBM50044714
PNG
(1-Butyl-4-[2-(3,4-dichloro-phenyl)-ethyl]-piperazi...)
Show SMILES CCCCN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1
Show InChI InChI=1S/C16H24Cl2N2/c1-2-3-7-19-9-11-20(12-10-19)8-6-14-4-5-15(17)16(18)13-14/h4-5,13H,2-3,6-12H2,1H3
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 0.550n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined

J Med Chem 36: 2311-20 (1993)


BindingDB Entry DOI: 10.7270/Q2RF5VNP
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50044713
PNG
(2-[2-(3,4-Dichloro-phenyl)-ethyl]-octahydro-pyrido...)
Show SMILES Clc1ccc(CCN2CCN3CCCCC3C2)cc1Cl
Show InChI InChI=1S/C16H22Cl2N2/c17-15-5-4-13(11-16(15)18)6-8-19-9-10-20-7-2-1-3-14(20)12-19/h4-5,11,14H,1-3,6-10,12H2
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 0.980n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined

J Med Chem 36: 2311-20 (1993)


BindingDB Entry DOI: 10.7270/Q2RF5VNP
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50000776
PNG
(1-[2-(3,4-Dichloro-phenyl)-ethyl]-4-propyl-piperaz...)
Show SMILES CCCN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1
Show InChI InChI=1S/C15H22Cl2N2/c1-2-6-18-8-10-19(11-9-18)7-5-13-3-4-14(16)15(17)12-13/h3-4,12H,2,5-11H2,1H3
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 1.20n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined

J Med Chem 36: 2311-20 (1993)


BindingDB Entry DOI: 10.7270/Q2RF5VNP
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50044710
PNG
((6,7-Dichloro-1,2,3,4-tetrahydro-naphthalen-2-yl)-...)
Show SMILES CN(CCN1CCCC1)C1CCc2cc(Cl)c(Cl)cc2C1
Show InChI InChI=1S/C17H24Cl2N2/c1-20(8-9-21-6-2-3-7-21)15-5-4-13-11-16(18)17(19)12-14(13)10-15/h11-12,15H,2-10H2,1H3
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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
Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined

J Med Chem 36: 2311-20 (1993)


BindingDB Entry DOI: 10.7270/Q2RF5VNP
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50044726
PNG
(2-[2-(3,4-Dichloro-phenyl)-ethyl]-octahydro-pyrrol...)
Show SMILES Clc1ccc(CCN2CCN3CCC[C@@H]3C2)cc1Cl
Show InChI InChI=1S/C15H20Cl2N2/c16-14-4-3-12(10-15(14)17)5-7-18-8-9-19-6-1-2-13(19)11-18/h3-4,10,13H,1-2,5-9,11H2/t13-/m1/s1
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 1.40n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined

J Med Chem 36: 2311-20 (1993)


BindingDB Entry DOI: 10.7270/Q2RF5VNP
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50044723
PNG
(1-[2-(3,4-Dichloro-phenyl)-ethyl]-4-ethyl-piperazi...)
Show SMILES CCN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1
Show InChI InChI=1S/C14H20Cl2N2/c1-2-17-7-9-18(10-8-17)6-5-12-3-4-13(15)14(16)11-12/h3-4,11H,2,5-10H2,1H3
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 1.60n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined

J Med Chem 36: 2311-20 (1993)


BindingDB Entry DOI: 10.7270/Q2RF5VNP
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50044721
PNG
(1-[2-(3,4-Dichloro-phenyl)-ethyl]-4-pentyl-piperaz...)
Show SMILES CCCCCN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1
Show InChI InChI=1S/C17H26Cl2N2/c1-2-3-4-8-20-10-12-21(13-11-20)9-7-15-5-6-16(18)17(19)14-15/h5-6,14H,2-4,7-13H2,1H3
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 1.70n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined

J Med Chem 36: 2311-20 (1993)


BindingDB Entry DOI: 10.7270/Q2RF5VNP
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50044720
PNG
(1,4-Bis-[2-(3,4-dichloro-phenyl)-ethyl]-piperazine...)
Show SMILES Clc1ccc(CCN2CCN(CCc3ccc(Cl)c(Cl)c3)CC2)cc1Cl
Show InChI InChI=1S/C20H22Cl4N2/c21-17-3-1-15(13-19(17)23)5-7-25-9-11-26(12-10-25)8-6-16-2-4-18(22)20(24)14-16/h1-4,13-14H,5-12H2
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 1.70n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined

J Med Chem 36: 2311-20 (1993)


BindingDB Entry DOI: 10.7270/Q2RF5VNP
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (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
Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined

J Med Chem 36: 2311-20 (1993)


BindingDB Entry DOI: 10.7270/Q2RF5VNP
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50001028
PNG
((+)-PENTAZOCINE | (-)-pentazocine | (2R,6R,11R)-6,...)
Show SMILES [#6]-[#6@H]1-[#6@H]-2-[#6]-c3ccc(-[#8])cc3[C@]1([#6])[#6]-[#6]-[#7]-2-[#6]\[#6]=[#6](\[#6])-[#6] |r,TLB:16:15:1:3.4.10|
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+/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
Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined

J Med Chem 36: 2311-20 (1993)


BindingDB Entry DOI: 10.7270/Q2RF5VNP
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (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
Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined

J Med Chem 36: 2311-20 (1993)


BindingDB Entry DOI: 10.7270/Q2RF5VNP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50044722
PNG
((6,7-Dichloro-1,2,3,4-tetrahydro-naphthalen-2-yl)-...)
Show SMILES Clc1cc2CCC(Cc2cc1Cl)NCCN1CCCC1
Show InChI InChI=1S/C16H22Cl2N2/c17-15-10-12-3-4-14(9-13(12)11-16(15)18)19-5-8-20-6-1-2-7-20/h10-11,14,19H,1-9H2
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 3.90n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined

J Med Chem 36: 2311-20 (1993)


BindingDB Entry DOI: 10.7270/Q2RF5VNP
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50044716
PNG
(2-[2-(3,4-Dichloro-phenyl)-ethyl]-octahydro-pyrrol...)
Show SMILES Clc1ccc(CCN2CCN3CCC[C@H]3C2)cc1Cl
Show InChI InChI=1S/C15H20Cl2N2/c16-14-4-3-12(10-15(14)17)5-7-18-8-9-19-6-1-2-13(19)11-18/h3-4,10,13H,1-2,5-9,11H2/t13-/m0/s1
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 5.40n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined

J Med Chem 36: 2311-20 (1993)


BindingDB Entry DOI: 10.7270/Q2RF5VNP
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50044725
PNG
(1-[2-(3,4-Dichloro-phenyl)-ethyl]-4-methyl-piperaz...)
Show SMILES CN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1
Show InChI InChI=1S/C13H18Cl2N2/c1-16-6-8-17(9-7-16)5-4-11-2-3-12(14)13(15)10-11/h2-3,10H,4-9H2,1H3
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 9.20n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined

J Med Chem 36: 2311-20 (1993)


BindingDB Entry DOI: 10.7270/Q2RF5VNP
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50044711
PNG
(CHEMBL75037 | [2-(3,4-Dichloro-phenyl)-ethyl]-(1-p...)
Show SMILES Clc1ccc(CCNCC2(CCCCC2)N2CCCCC2)cc1Cl
Show InChI InChI=1S/C20H30Cl2N2/c21-18-8-7-17(15-19(18)22)9-12-23-16-20(10-3-1-4-11-20)24-13-5-2-6-14-24/h7-8,15,23H,1-6,9-14,16H2
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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
Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined

J Med Chem 36: 2311-20 (1993)


BindingDB Entry DOI: 10.7270/Q2RF5VNP
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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 28n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined

J Med Chem 36: 2311-20 (1993)


BindingDB Entry DOI: 10.7270/Q2RF5VNP
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50044712
PNG
(CHEMBL75036 | [2-(3,4-Dichloro-phenyl)-ethyl]-meth...)
Show SMILES CN(CCc1ccc(Cl)c(Cl)c1)CC1(CCCCC1)N1CCCCC1
Show InChI InChI=1S/C21H32Cl2N2/c1-24(15-10-18-8-9-19(22)20(23)16-18)17-21(11-4-2-5-12-21)25-13-6-3-7-14-25/h8-9,16H,2-7,10-15,17H2,1H3
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 78n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined

J Med Chem 36: 2311-20 (1993)


BindingDB Entry DOI: 10.7270/Q2RF5VNP
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50044715
PNG
((1-Aza-bicyclo[2.2.2]oct-3-yl)-[2-(3,4-dichloro-ph...)
Show SMILES CN(CCc1ccc(Cl)c(Cl)c1)C1CN2CCC1CC2 |TLB:1:12:16.15:18.19,(9.5,-4.98,;9.5,-3.44,;10.82,-2.67,;12.17,-3.44,;12.17,-4.98,;13.49,-5.74,;13.51,-7.28,;12.17,-8.06,;12.16,-9.6,;10.82,-7.29,;9.5,-8.05,;10.82,-5.75,;9.19,-2.05,;9.99,-.91,;8.45,.02,;6.74,-.75,;5.95,-1.97,;7.61,-1.1,;7.61,.28,;8.44,1.11,)|
Show InChI InChI=1S/C16H22Cl2N2/c1-19(16-11-20-8-5-13(16)6-9-20)7-4-12-2-3-14(17)15(18)10-12/h2-3,10,13,16H,4-9,11H2,1H3
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 80n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined

J Med Chem 36: 2311-20 (1993)


BindingDB Entry DOI: 10.7270/Q2RF5VNP
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50044709
PNG
(1-[2-(3,4-Dichloro-phenyl)-ethyl]-piperazine | CHE...)
Show SMILES Clc1ccc(CCN2CCNCC2)cc1Cl
Show InChI InChI=1S/C12H16Cl2N2/c13-11-2-1-10(9-12(11)14)3-6-16-7-4-15-5-8-16/h1-2,9,15H,3-8H2
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 119n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined

J Med Chem 36: 2311-20 (1993)


BindingDB Entry DOI: 10.7270/Q2RF5VNP
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50044717
PNG
(1-[2-(3,4-Dichloro-phenyl)-ethyl]-[1,4]diazepane |...)
Show SMILES Clc1ccc(CCN2CCCNCC2)cc1Cl
Show InChI InChI=1S/C13H18Cl2N2/c14-12-3-2-11(10-13(12)15)4-8-17-7-1-5-16-6-9-17/h2-3,10,16H,1,4-9H2
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 154n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined

J Med Chem 36: 2311-20 (1993)


BindingDB Entry DOI: 10.7270/Q2RF5VNP
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50044718
PNG
(1-[2-(3,4-Dichloro-phenyl)-ethyl]-4-methyl-[1,4]di...)
Show SMILES CN1CCCN(CCc2ccc(Cl)c(Cl)c2)CC1
Show InChI InChI=1S/C14H20Cl2N2/c1-17-6-2-7-18(10-9-17)8-5-12-3-4-13(15)14(16)11-12/h3-4,11H,2,5-10H2,1H3
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 174n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined

J Med Chem 36: 2311-20 (1993)


BindingDB Entry DOI: 10.7270/Q2RF5VNP
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50044724
PNG
((1-Aza-bicyclo[2.2.2]oct-3-yl)-[2-(3,4-dichloro-ph...)
Show SMILES Clc1ccc(CCNC2CN3CCC2CC3)cc1Cl |TLB:7:8:12.11:14.15,(12.16,-9.6,;12.17,-8.06,;13.51,-7.28,;13.49,-5.74,;12.17,-4.98,;12.17,-3.44,;10.82,-2.67,;9.5,-3.44,;9.19,-2.05,;9.99,-.91,;8.45,.02,;6.74,-.75,;5.95,-1.97,;7.61,-1.1,;7.61,.28,;8.44,1.11,;10.82,-5.75,;10.82,-7.29,;9.5,-8.05,)|
Show InChI InChI=1S/C15H20Cl2N2/c16-13-2-1-11(9-14(13)17)3-6-18-15-10-19-7-4-12(15)5-8-19/h1-2,9,12,15,18H,3-8,10H2
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 607n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined

J Med Chem 36: 2311-20 (1993)


BindingDB Entry DOI: 10.7270/Q2RF5VNP
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50044719
PNG
(4-[2-(3,4-Dichloro-phenyl)-ethyl]-1,4-diaza-bicycl...)
Show SMILES Clc1ccc(CCN2CCN3CCC2CC3)cc1Cl |THB:6:7:12.11:14.15,(12.59,-10.86,;12.58,-9.31,;13.91,-8.54,;13.91,-6.98,;12.58,-6.21,;12.59,-4.67,;11.27,-3.87,;11.31,-2.33,;12.63,-1.56,;12.1,-.08,;10.59,-.36,;10.31,1.15,;9.44,-.11,;9.73,-1.62,;8.56,-2.62,;9.08,-1.19,;11.23,-6.99,;11.23,-8.54,;9.88,-9.34,)|
Show InChI InChI=1S/C15H20Cl2N2/c16-14-2-1-12(11-15(14)17)3-8-19-10-9-18-6-4-13(19)5-7-18/h1-2,11,13H,3-10H2
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 654n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined

J Med Chem 36: 2311-20 (1993)


BindingDB Entry DOI: 10.7270/Q2RF5VNP
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%