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Compile Data Set for Download or QSAR

Found 171 hits with Last Name = 'fröhlich' and Initial = 'r'   
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
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM22113
PNG
((3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-y...)
Show SMILES CSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O |r|
Show InChI InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m1/s1
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0.0900n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis


Bioorg Med Chem 20: 5181-7 (2012)


Article DOI: 10.1016/j.bmc.2012.07.006
BindingDB Entry DOI: 10.7270/Q2XG9S6F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50125099
PNG
(1-Benzyl-4-(4-methoxy-benzyl)-piperazine | 1-benzy...)
Show SMILES COc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1
Show InChI InChI=1S/C19H24N2O/c1-22-19-9-7-18(8-10-19)16-21-13-11-20(12-14-21)15-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3
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0.470n/an/an/an/an/an/an/an/a



Institut fur Pharmazeutische und Medizinische Chemie der Westfalischen Wilhelms-Universitat Munster

Curated by ChEMBL


Assay Description
Binding affinity to sigma 1 receptor (unknown origin)


J Med Chem 52: 2126-37 (2009)


Article DOI: 10.1021/jm801522j
BindingDB Entry DOI: 10.7270/Q2ZG6S4Q
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50390240
PNG
(CHEMBL1195586)
Show SMILES CSC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1c[nH]c2c(N)ncnc12 |r|
Show InChI InChI=1S/C12H17N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-11,14,17-19H,3H2,1H3,(H2,13,15,16)/t6-,8+,10-,11+/m1/s1
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1n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis


Bioorg Med Chem 20: 5181-7 (2012)


Article DOI: 10.1016/j.bmc.2012.07.006
BindingDB Entry DOI: 10.7270/Q2XG9S6F
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50108653
PNG
(1'-benzyl-3-methoxyspiro[3,4-dihydro-1H-isochromen...)
Show SMILES COC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
Show InChI InChI=1S/C21H25NO2/c1-23-20-15-18-9-5-6-10-19(18)21(24-20)11-13-22(14-12-21)16-17-7-3-2-4-8-17/h2-10,20H,11-16H2,1H3
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1.29n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain by scintillation analyzer


Bioorg Med Chem 19: 3141-51 (2011)


Article DOI: 10.1016/j.bmc.2011.04.002
BindingDB Entry DOI: 10.7270/Q2D21XXP
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50039029
PNG
((+)-4-((alpha R)-((2S,5R)-4-allyl-2,5-dimethylpipe...)
Show SMILES CCN(CC)C(=O)c1ccc(cc1)[C@@H](N1C[C@@H](C)N(CC=C)C[C@@H]1C)c1cccc(OC)c1 |r|
Show InChI InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3/t21-,22+,27-/m1/s1
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1.70n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Displacement of [3H]deltorphine 2 from human delta opioid receptor expressed in CHOK1 cells


Bioorg Med Chem 16: 2870-85 (2008)


Article DOI: 10.1016/j.bmc.2008.01.004
BindingDB Entry DOI: 10.7270/Q2416XXR
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
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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1.90n/an/an/an/an/an/an/an/a



University M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane


J Med Chem 50: 6144-53 (2007)


Article DOI: 10.1021/jm070620b
BindingDB Entry DOI: 10.7270/Q28K79XF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50293089
PNG
(2-Amino-7-{[(1,3-dihydroxypropan-2-yl)amino]methyl...)
Show SMILES Nc1nc2c(CNC(CO)CO)c[nH]c2c(=O)[nH]1
Show InChI InChI=1S/C10H15N5O3/c11-10-14-7-5(1-12-6(3-16)4-17)2-13-8(7)9(18)15-10/h2,6,12-13,16-17H,1,3-4H2,(H3,11,14,15,18)
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2.10n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human PNP by xanthine-oxidase coupled assay


J Med Chem 52: 1126-43 (2009)


Article DOI: 10.1021/jm801421q
BindingDB Entry DOI: 10.7270/Q2QR4Z18
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50035131
PNG
((+)-(6R,11S)-6,11-dimethyl-3-(3-methyl-but-2-enyl)...)
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:16:15:10.4.3:1|
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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2.20n/an/an/an/an/an/an/an/a



University M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane


J Med Chem 50: 6144-53 (2007)


Article DOI: 10.1021/jm070620b
BindingDB Entry DOI: 10.7270/Q28K79XF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50293090
PNG
(2-Amino-7-({[(2R,3S)-1,3,4-trihydroxybutan-2-yl]am...)
Show SMILES Nc1nc2c(CN[C@H](CO)[C@H](O)CO)c[nH]c2c(=O)[nH]1 |r|
Show InChI InChI=1S/C11H17N5O4/c12-11-15-8-5(2-14-9(8)10(20)16-11)1-13-6(3-17)7(19)4-18/h2,6-7,13-14,17-19H,1,3-4H2,(H3,12,15,16,20)/t6-,7-/m1/s1
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3.40n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human PNP by xanthine-oxidase coupled assay


J Med Chem 52: 1126-43 (2009)


Article DOI: 10.1021/jm801421q
BindingDB Entry DOI: 10.7270/Q2QR4Z18
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
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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3.90n/an/an/an/an/an/an/an/a



Institut fur Pharmazeutische und Medizinische Chemie der Westfalischen Wilhelms-Universitat Munster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by scintillation analysis


J Med Chem 52: 2126-37 (2009)


Article DOI: 10.1021/jm801522j
BindingDB Entry DOI: 10.7270/Q2ZG6S4Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50035131
PNG
((+)-(6R,11S)-6,11-dimethyl-3-(3-methyl-but-2-enyl)...)
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:16:15:10.4.3:1|
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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4.20n/an/an/an/an/an/an/an/a



Institut fur Pharmazeutische und Medizinische Chemie der Westfalischen Wilhelms-Universitat Munster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by scintillation analysis


J Med Chem 52: 2126-37 (2009)


Article DOI: 10.1021/jm801522j
BindingDB Entry DOI: 10.7270/Q2ZG6S4Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50390242
PNG
(CHEMBL2070308)
Show SMILES CSC[C@@H](CO)NCc1c[nH]c2c(N)ncnc12 |r|
Show InChI InChI=1S/C11H17N5OS/c1-18-5-8(4-17)13-2-7-3-14-10-9(7)15-6-16-11(10)12/h3,6,8,13-14,17H,2,4-5H2,1H3,(H2,12,15,16)/t8-/m1/s1
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4.40n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis


Bioorg Med Chem 20: 5181-7 (2012)


Article DOI: 10.1016/j.bmc.2012.07.006
BindingDB Entry DOI: 10.7270/Q2XG9S6F
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50390245
PNG
(CHEMBL2070311)
Show SMILES CSC[C@@H](O)[C@@H](CO)NCc1c[nH]c2c(N)ncnc12 |r|
Show InChI InChI=1S/C12H19N5O2S/c1-20-5-9(19)8(4-18)14-2-7-3-15-11-10(7)16-6-17-12(11)13/h3,6,8-9,14-15,18-19H,2,4-5H2,1H3,(H2,13,16,17)/t8-,9-/m1/s1
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5.20n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis


Bioorg Med Chem 20: 5181-7 (2012)


Article DOI: 10.1016/j.bmc.2012.07.006
BindingDB Entry DOI: 10.7270/Q2XG9S6F
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50246593
PNG
(7-((1,3-dihydroxypropan-2-ylamino)methyl)-3H-pyrro...)
Show SMILES OCC(CO)NCc1c[nH]c2c1nc[nH]c2=O
Show InChI InChI=1S/C10H14N4O3/c15-3-7(4-16)11-1-6-2-12-9-8(6)13-5-14-10(9)17/h2,5,7,11-12,15-16H,1,3-4H2,(H,13,14,17)
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5.20n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human PNP by xanthine-oxidase coupled assay


J Med Chem 52: 1126-43 (2009)


Article DOI: 10.1021/jm801421q
BindingDB Entry DOI: 10.7270/Q2QR4Z18
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50035131
PNG
((+)-(6R,11S)-6,11-dimethyl-3-(3-methyl-but-2-enyl)...)
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:16:15:10.4.3:1|
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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5.70n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain by scintillation analyzer


Bioorg Med Chem 19: 3141-51 (2011)


Article DOI: 10.1016/j.bmc.2011.04.002
BindingDB Entry DOI: 10.7270/Q2D21XXP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
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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6.30n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain by scintillation analyzer


Bioorg Med Chem 19: 3141-51 (2011)


Article DOI: 10.1016/j.bmc.2011.04.002
BindingDB Entry DOI: 10.7270/Q2D21XXP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50225871
PNG
((+)-(1R,2R,5S)-6-Benzyl-8-(4-methoxybenzyl)-6,8-di...)
Show SMILES COc1ccc(CN2C[C@@H]3CC[C@@H](O)[C@H]2CN3Cc2ccccc2)cc1 |r,TLB:6:7:16.15:10.11.12,13:12:16.15:8.7,THB:17:16:8.7:10.11.12|
Show InChI InChI=1S/C22H28N2O2/c1-26-20-10-7-18(8-11-20)14-24-15-19-9-12-22(25)21(24)16-23(19)13-17-5-3-2-4-6-17/h2-8,10-11,19,21-22,25H,9,12-16H2,1H3/t19-,21+,22+/m0/s1
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6.5n/an/an/an/an/an/an/an/a



University M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane


J Med Chem 50: 6144-53 (2007)


Article DOI: 10.1021/jm070620b
BindingDB Entry DOI: 10.7270/Q28K79XF
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50293087
PNG
(2-amino-7-(((3R,4R)-3-hydroxy-4-(hydroxymethyl)pyr...)
Show SMILES Nc1nc2c(CN3C[C@H](O)[C@@H](CO)C3)c[nH]c2c(=O)[nH]1 |r|
Show InChI InChI=1S/C12H17N5O3/c13-12-15-9-6(1-14-10(9)11(20)16-12)2-17-3-7(5-18)8(19)4-17/h1,7-8,14,18-19H,2-5H2,(H3,13,15,16,20)/t7-,8+/m1/s1
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7n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human PNP by xanthine-oxidase coupled assay


J Med Chem 52: 1126-43 (2009)


Article DOI: 10.1021/jm801421q
BindingDB Entry DOI: 10.7270/Q2QR4Z18
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50225870
PNG
((-)-(1S,2S,5R)-6-benzyl-8-(4-methoxybenzyl)-6,8-di...)
Show SMILES COc1ccc(CN2C[C@H]3CC[C@H](O)[C@@H]2CN3Cc2ccccc2)cc1 |TLB:6:7:16.15:10.11.12,13:12:16.15:8.7|
Show InChI InChI=1S/C22H28N2O2/c1-26-20-10-7-18(8-11-20)14-24-15-19-9-12-22(25)21(24)16-23(19)13-17-5-3-2-4-6-17/h2-8,10-11,19,21-22,25H,9,12-16H2,1H3/t19-,21+,22+/m1/s1
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7.5n/an/an/an/an/an/an/an/a



University M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane


J Med Chem 50: 6144-53 (2007)


Article DOI: 10.1021/jm070620b
BindingDB Entry DOI: 10.7270/Q28K79XF
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM22109
PNG
(7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-...)
Show SMILES OC[C@H]1CN(Cc2c[nH]c3c2nc[nH]c3=O)C[C@@H]1O |r|
Show InChI InChI=1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+/m1/s1
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8.5n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human PNP by xanthine-oxidase coupled assay


J Med Chem 52: 1126-43 (2009)


Article DOI: 10.1021/jm801421q
BindingDB Entry DOI: 10.7270/Q2QR4Z18
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50293091
PNG
(7-({[(1R,2S)-2,3-DIHYDROXY-1-(HYDROXYMETHYL)PROPYL...)
Show SMILES OC[C@@H](O)[C@@H](CO)NCc1c[nH]c2c1nc[nH]c2=O |r|
Show InChI InChI=1S/C11H16N4O4/c16-3-7(8(18)4-17)12-1-6-2-13-10-9(6)14-5-15-11(10)19/h2,5,7-8,12-13,16-18H,1,3-4H2,(H,14,15,19)/t7-,8-/m1/s1
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8.60n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human PNP by xanthine-oxidase coupled assay


J Med Chem 52: 1126-43 (2009)


Article DOI: 10.1021/jm801421q
BindingDB Entry DOI: 10.7270/Q2QR4Z18
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50390244
PNG
(CHEMBL2070310)
Show SMILES CSCC(CO)CNCc1c[nH]c2c(N)ncnc12
Show InChI InChI=1S/C12H19N5OS/c1-19-6-8(5-18)2-14-3-9-4-15-11-10(9)16-7-17-12(11)13/h4,7-8,14-15,18H,2-3,5-6H2,1H3,(H2,13,16,17)
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10n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis


Bioorg Med Chem 20: 5181-7 (2012)


Article DOI: 10.1016/j.bmc.2012.07.006
BindingDB Entry DOI: 10.7270/Q2XG9S6F
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50390241
PNG
(CHEMBL2070307)
Show SMILES CSCC(CO)NCc1c[nH]c2c(N)ncnc12
Show InChI InChI=1S/C11H17N5OS/c1-18-5-8(4-17)13-2-7-3-14-10-9(7)15-6-16-11(10)12/h3,6,8,13-14,17H,2,4-5H2,1H3,(H2,12,15,16)
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12n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis


Bioorg Med Chem 20: 5181-7 (2012)


Article DOI: 10.1016/j.bmc.2012.07.006
BindingDB Entry DOI: 10.7270/Q2XG9S6F
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50257493
PNG
((R)-(1-benzyl-4-(4-methoxybenzyl)piperazin-2-yl)me...)
Show SMILES COc1ccc(CN2CCN(Cc3ccccc3)[C@@H](CO)C2)cc1 |r|
Show InChI InChI=1S/C20H26N2O2/c1-24-20-9-7-18(8-10-20)13-21-11-12-22(19(15-21)16-23)14-17-5-3-2-4-6-17/h2-10,19,23H,11-16H2,1H3/t19-/m1/s1
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12n/an/an/an/an/an/an/an/a



Institut fur Pharmazeutische und Medizinische Chemie der Westfalischen Wilhelms-Universitat Munster

Curated by ChEMBL


Assay Description
Binding affinity to sigma 1 receptor (unknown origin)


J Med Chem 52: 2126-37 (2009)


Article DOI: 10.1021/jm801522j
BindingDB Entry DOI: 10.7270/Q2ZG6S4Q
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50390255
PNG
(CHEMBL2070405)
Show SMILES CSC[C@@H](CN(C)Cc1c[nH]c2c(N)ncnc12)[C@@H](O)CO |r|
Show InChI InChI=1S/C14H23N5O2S/c1-19(5-10(7-22-2)11(21)6-20)4-9-3-16-13-12(9)17-8-18-14(13)15/h3,8,10-11,16,20-21H,4-7H2,1-2H3,(H2,15,17,18)/t10-,11+/m1/s1
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12n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis


Bioorg Med Chem 20: 5181-7 (2012)


Article DOI: 10.1016/j.bmc.2012.07.006
BindingDB Entry DOI: 10.7270/Q2XG9S6F
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50344436
PNG
(CHEMBL1780000 | cis-N-Benzyl-3-methoxy-N-methyl-3,...)
Show SMILES COC1Cc2ccccc2[C@]2(CC[C@@H](CC2)N(C)Cc2ccccc2)O1 |r,wU:10.27,13.17,(13.82,-18.64,;12.48,-19.41,;12.48,-20.95,;13.81,-21.73,;13.81,-23.27,;15.12,-24.03,;15.12,-25.55,;13.79,-26.32,;12.47,-25.55,;12.48,-24.03,;11.14,-23.26,;9.87,-23.68,;8.23,-23.05,;7.47,-24.41,;8.65,-23.99,;10.38,-24.6,;6.13,-23.64,;4.79,-24.41,;6.13,-22.09,;7.47,-21.32,;8.8,-22.1,;10.13,-21.32,;10.13,-19.77,;8.79,-19.01,;7.45,-19.78,;11.14,-21.73,)|
Show InChI InChI=1S/C23H29NO2/c1-24(17-18-8-4-3-5-9-18)20-12-14-23(15-13-20)21-11-7-6-10-19(21)16-22(25-2)26-23/h3-11,20,22H,12-17H2,1-2H3/t20-,22?,23+
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24n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain by scintillation analyzer


Bioorg Med Chem 19: 3141-51 (2011)


Article DOI: 10.1016/j.bmc.2011.04.002
BindingDB Entry DOI: 10.7270/Q2D21XXP
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50225873
PNG
((-)-(1R,2S,5S)-6-benzyl-2-methoxy-8-(4-methoxybenz...)
Show SMILES CO[C@H]1CC[C@H]2CN(Cc3ccc(OC)cc3)[C@@H]1CN2Cc1ccccc1 |TLB:8:7:19.18:4.3.2,1:2:19.18:6.7|
Show InChI InChI=1S/C23H30N2O2/c1-26-21-11-8-19(9-12-21)15-25-16-20-10-13-23(27-2)22(25)17-24(20)14-18-6-4-3-5-7-18/h3-9,11-12,20,22-23H,10,13-17H2,1-2H3/t20-,22+,23-/m0/s1
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25n/an/an/an/an/an/an/an/a



University M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane


J Med Chem 50: 6144-53 (2007)


Article DOI: 10.1021/jm070620b
BindingDB Entry DOI: 10.7270/Q28K79XF
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50225867
PNG
((+)-(1R,2R,5S)-6-benzyl-2-methoxy-8-(4-methoxybenz...)
Show SMILES CO[C@@H]1CC[C@H]2CN(Cc3ccc(OC)cc3)[C@@H]1CN2Cc1ccccc1 |r,TLB:8:7:19.18:4.3.2,1:2:19.18:6.7,20:19:6.7:4.3.2|
Show InChI InChI=1S/C23H30N2O2/c1-26-21-11-8-19(9-12-21)15-25-16-20-10-13-23(27-2)22(25)17-24(20)14-18-6-4-3-5-7-18/h3-9,11-12,20,22-23H,10,13-17H2,1-2H3/t20-,22+,23+/m0/s1
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26n/an/an/an/an/an/an/an/a



University M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane


J Med Chem 50: 6144-53 (2007)


Article DOI: 10.1021/jm070620b
BindingDB Entry DOI: 10.7270/Q28K79XF
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50390251
PNG
(CHEMBL2070404)
Show SMILES CSC[C@@H](C[NH2+]Cc1c[nH]c2c(N)ncnc12)[C@@H](O)CO |r|
Show InChI InChI=1S/C13H21N5O2S/c1-21-6-9(10(20)5-19)3-15-2-8-4-16-12-11(8)17-7-18-13(12)14/h4,7,9-10,15-16,19-20H,2-3,5-6H2,1H3,(H2,14,17,18)/p+1/t9-,10+/m1/s1
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34n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis


Bioorg Med Chem 20: 5181-7 (2012)


Article DOI: 10.1016/j.bmc.2012.07.006
BindingDB Entry DOI: 10.7270/Q2XG9S6F
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50390249
PNG
(CHEMBL2070402)
Show SMILES CSCC(CO)(CO)NCc1c[nH]c2c(N)ncnc12
Show InChI InChI=1S/C12H19N5O2S/c1-20-6-12(4-18,5-19)17-3-8-2-14-10-9(8)15-7-16-11(10)13/h2,7,14,17-19H,3-6H2,1H3,(H2,13,15,16)
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34n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis


Bioorg Med Chem 20: 5181-7 (2012)


Article DOI: 10.1016/j.bmc.2012.07.006
BindingDB Entry DOI: 10.7270/Q2XG9S6F
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50390248
PNG
(CHEMBL2070401)
Show SMILES CSC[C@@H](O)[C@H](CO)NCc1c[nH]c2c(N)ncnc12 |r|
Show InChI InChI=1S/C12H19N5O2S/c1-20-5-9(19)8(4-18)14-2-7-3-15-11-10(7)16-6-17-12(11)13/h3,6,8-9,14-15,18-19H,2,4-5H2,1H3,(H2,13,16,17)/t8-,9+/m0/s1
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34n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis


Bioorg Med Chem 20: 5181-7 (2012)


Article DOI: 10.1016/j.bmc.2012.07.006
BindingDB Entry DOI: 10.7270/Q2XG9S6F
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50390243
PNG
(CHEMBL2070309)
Show SMILES CSC[C@H](CO)NCc1c[nH]c2c(N)ncnc12 |r|
Show InChI InChI=1S/C11H17N5OS/c1-18-5-8(4-17)13-2-7-3-14-10-9(7)15-6-16-11(10)12/h3,6,8,13-14,17H,2,4-5H2,1H3,(H2,12,15,16)/t8-/m0/s1
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34n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis


Bioorg Med Chem 20: 5181-7 (2012)


Article DOI: 10.1016/j.bmc.2012.07.006
BindingDB Entry DOI: 10.7270/Q2XG9S6F
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50293086
PNG
((1S)-1,4-dideoxy-1,4-imino-1-(9-deazaguanin-9-yl)-...)
Show SMILES Nc1nc2c(c[nH]c2c(=O)[nH]1)[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C11H15N5O4/c12-11-15-5-3(1-13-7(5)10(20)16-11)6-9(19)8(18)4(2-17)14-6/h1,4,6,8-9,13-14,17-19H,2H2,(H3,12,15,16,20)/t4-,6+,8-,9+/m1/s1
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42n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human PNP by xanthine-oxidase coupled assay


J Med Chem 52: 1126-43 (2009)


Article DOI: 10.1021/jm801421q
BindingDB Entry DOI: 10.7270/Q2QR4Z18
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50344435
PNG
(CHEMBL1779999 | trans-N-Benzyl-3-methoxy-N-methyl-...)
Show SMILES COC1Cc2ccccc2[C@@]2(CC[C@@H](CC2)N(C)Cc2ccccc2)O1 |r,wU:10.27,wD:13.17,(-1.47,-19.23,;-2.8,-20,;-2.81,-21.55,;-1.48,-22.32,;-1.48,-23.86,;-.17,-24.62,;-.17,-26.14,;-1.5,-26.91,;-2.81,-26.14,;-2.81,-24.62,;-4.14,-23.85,;-4.91,-25.2,;-6.63,-24.58,;-7.82,-25,;-7.05,-23.64,;-5.41,-24.27,;-7.83,-26.55,;-6.49,-27.32,;-9.17,-27.31,;-10.5,-26.53,;-10.49,-24.99,;-11.83,-24.21,;-13.17,-24.98,;-13.17,-26.53,;-11.84,-27.3,;-4.15,-22.31,)|
Show InChI InChI=1S/C23H29NO2/c1-24(17-18-8-4-3-5-9-18)20-12-14-23(15-13-20)21-11-7-6-10-19(21)16-22(25-2)26-23/h3-11,20,22H,12-17H2,1-2H3/t20-,22?,23-
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43n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain by scintillation analyzer


Bioorg Med Chem 19: 3141-51 (2011)


Article DOI: 10.1016/j.bmc.2011.04.002
BindingDB Entry DOI: 10.7270/Q2D21XXP
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50257646
PNG
(6-benzyl-8-(4-methoxybenzyl)-6,8-diazabicyclo[3.2....)
Show SMILES COc1ccc(CN2CC3CCC(=O)C2CN3Cc2ccccc2)cc1 |TLB:13:12:16.15:8.7,6:7:16.15:10.11.12,THB:17:16:8.7:10.11.12|
Show InChI InChI=1S/C22H26N2O2/c1-26-20-10-7-18(8-11-20)14-24-15-19-9-12-22(25)21(24)16-23(19)13-17-5-3-2-4-6-17/h2-8,10-11,19,21H,9,12-16H2,1H3
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53n/an/an/an/an/an/an/an/a



Institut fur Pharmazeutische und Medizinische Chemie der Westfalischen Wilhelms-Universitat Munster

Curated by ChEMBL


Assay Description
Binding affinity to sigma 1 receptor (unknown origin)


J Med Chem 52: 2126-37 (2009)


Article DOI: 10.1021/jm801522j
BindingDB Entry DOI: 10.7270/Q2ZG6S4Q
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50195587
PNG
(1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPOXANTHIN-9-YL)-...)
Show SMILES OC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1c[nH]c2c1nc[nH]c2=O |r|
Show InChI InChI=1S/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9-,10+/m1/s1
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56n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human PNP by xanthine-oxidase coupled assay


J Med Chem 52: 1126-43 (2009)


Article DOI: 10.1021/jm801421q
BindingDB Entry DOI: 10.7270/Q2QR4Z18
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
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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61n/an/an/an/an/an/an/an/a



Institut fur Pharmazeutische und Medizinische Chemie der Westfalischen Wilhelms-Universitat Munster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by scintillation analysis


J Med Chem 52: 2126-37 (2009)


Article DOI: 10.1021/jm801522j
BindingDB Entry DOI: 10.7270/Q2ZG6S4Q
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50390246
PNG
(CHEMBL2070312)
Show SMILES CSC[C@H](O)[C@H](CO)NCc1c[nH]c2c(N)ncnc12 |r|
Show InChI InChI=1S/C12H19N5O2S/c1-20-5-9(19)8(4-18)14-2-7-3-15-11-10(7)16-6-17-12(11)13/h3,6,8-9,14-15,18-19H,2,4-5H2,1H3,(H2,13,16,17)/t8-,9-/m0/s1
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87n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis


Bioorg Med Chem 20: 5181-7 (2012)


Article DOI: 10.1016/j.bmc.2012.07.006
BindingDB Entry DOI: 10.7270/Q2XG9S6F
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50390247
PNG
(CHEMBL2070400)
Show SMILES CSC[C@H](O)[C@@H](CO)NCc1c[nH]c2c(N)ncnc12 |r|
Show InChI InChI=1S/C12H19N5O2S/c1-20-5-9(19)8(4-18)14-2-7-3-15-11-10(7)16-6-17-12(11)13/h3,6,8-9,14-15,18-19H,2,4-5H2,1H3,(H2,13,16,17)/t8-,9+/m1/s1
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87n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis


Bioorg Med Chem 20: 5181-7 (2012)


Article DOI: 10.1016/j.bmc.2012.07.006
BindingDB Entry DOI: 10.7270/Q2XG9S6F
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50258231
PNG
((+)-(1S,2R,5R)-6-Allyl-2-benzyloxy-8-(4-methoxyben...)
Show SMILES COc1ccc(CN2C[C@H]3CC[C@@H](OCc4ccccc4)[C@@H]2CN3CC=C)cc1 |r,TLB:13:12:23.22:8.7,6:7:23.22:10.11.12,THB:24:23:8.7:10.11.12|
Show InChI InChI=1S/C25H32N2O2/c1-3-15-26-18-24-25(29-19-21-7-5-4-6-8-21)14-11-22(26)17-27(24)16-20-9-12-23(28-2)13-10-20/h3-10,12-13,22,24-25H,1,11,14-19H2,2H3/t22-,24+,25-/m1/s1
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91n/an/an/an/an/an/an/an/a



Institut fur Pharmazeutische und Medizinische Chemie der Westfalischen Wilhelms-Universitat Munster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by scintillation analysis


J Med Chem 52: 2126-37 (2009)


Article DOI: 10.1021/jm801522j
BindingDB Entry DOI: 10.7270/Q2ZG6S4Q
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50258050
PNG
((+)-(1R,5R,Z)-6-Allyl-2-benzylidene-8-(4-methoxybe...)
Show SMILES COc1ccc(CN2C[C@H]3CC\C(=C\c4ccccc4)[C@@H]2CN3CC=C)cc1 |r,TLB:13:12:22.21:8.7,6:7:22.21:12.10.11,THB:23:22:12.10.11:8.7|
Show InChI InChI=1S/C25H30N2O/c1-3-15-26-19-25-22(16-20-7-5-4-6-8-20)11-12-23(26)18-27(25)17-21-9-13-24(28-2)14-10-21/h3-10,13-14,16,23,25H,1,11-12,15,17-19H2,2H3/b22-16-/t23-,25+/m1/s1
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104n/an/an/an/an/an/an/an/a



Institut fur Pharmazeutische und Medizinische Chemie der Westfalischen Wilhelms-Universitat Munster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by scintillation analysis


J Med Chem 52: 2126-37 (2009)


Article DOI: 10.1021/jm801522j
BindingDB Entry DOI: 10.7270/Q2ZG6S4Q
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50390252
PNG
(CHEMBL2070406)
Show SMILES CSC[C@H](O)[C@@H](CO)CN(C)Cc1c[nH]c2c(N)ncnc12 |r|
Show InChI InChI=1S/C14H23N5O2S/c1-19(5-10(6-20)11(21)7-22-2)4-9-3-16-13-12(9)17-8-18-14(13)15/h3,8,10-11,16,20-21H,4-7H2,1-2H3,(H2,15,17,18)/t10-,11+/m1/s1
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105n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis


Bioorg Med Chem 20: 5181-7 (2012)


Article DOI: 10.1016/j.bmc.2012.07.006
BindingDB Entry DOI: 10.7270/Q2XG9S6F
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50344437
PNG
(CHEMBL1780001 | cis-N-Benzyl-N-ethyl-3-methoxy-3,4...)
Show SMILES CCN(Cc1ccccc1)[C@H]1CC[C@]2(CC1)OC(Cc1ccccc21)OC |r,wU:10.10,13.17,(16.51,-23.15,;17.85,-23.92,;19.18,-23.15,;19.18,-21.61,;20.52,-20.83,;21.85,-21.61,;23.19,-20.83,;23.19,-19.29,;21.84,-18.52,;20.51,-19.29,;20.53,-23.92,;21.29,-22.56,;22.93,-23.19,;24.2,-22.77,;23.43,-24.12,;21.72,-23.5,;24.2,-21.24,;25.53,-20.47,;26.87,-21.24,;26.86,-22.78,;28.18,-23.54,;28.18,-25.06,;26.85,-25.84,;25.53,-25.06,;25.53,-23.54,;25.54,-18.92,;26.88,-18.16,)|
Show InChI InChI=1S/C24H31NO2/c1-3-25(18-19-9-5-4-6-10-19)21-13-15-24(16-14-21)22-12-8-7-11-20(22)17-23(26-2)27-24/h4-12,21,23H,3,13-18H2,1-2H3/t21-,23?,24+
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107n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain by scintillation analyzer


Bioorg Med Chem 19: 3141-51 (2011)


Article DOI: 10.1016/j.bmc.2011.04.002
BindingDB Entry DOI: 10.7270/Q2D21XXP
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50225874
PNG
((-)-(1S,2R,5R)-6-benzyl-8-(4-methoxybenzyl)-6,8-di...)
Show SMILES COc1ccc(CN2C[C@H]3CC[C@@H](O)[C@@H]2CN3Cc2ccccc2)cc1 |TLB:6:7:16.15:10.11.12,13:12:16.15:8.7|
Show InChI InChI=1S/C22H28N2O2/c1-26-20-10-7-18(8-11-20)14-24-15-19-9-12-22(25)21(24)16-23(19)13-17-5-3-2-4-6-17/h2-8,10-11,19,21-22,25H,9,12-16H2,1H3/t19-,21+,22-/m1/s1
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118n/an/an/an/an/an/an/an/a



University M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane


J Med Chem 50: 6144-53 (2007)


Article DOI: 10.1021/jm070620b
BindingDB Entry DOI: 10.7270/Q28K79XF
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50225875
PNG
((+)-(1R,2S,5S)-6-benzyl-8-(4-methoxybenzyl)-6,8-di...)
Show SMILES COc1ccc(CN2C[C@@H]3CC[C@H](O)[C@H]2CN3Cc2ccccc2)cc1 |TLB:6:7:16.15:10.11.12,13:12:16.15:8.7|
Show InChI InChI=1S/C22H28N2O2/c1-26-20-10-7-18(8-11-20)14-24-15-19-9-12-22(25)21(24)16-23(19)13-17-5-3-2-4-6-17/h2-8,10-11,19,21-22,25H,9,12-16H2,1H3/t19-,21+,22-/m0/s1
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125n/an/an/an/an/an/an/an/a



University M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane


J Med Chem 50: 6144-53 (2007)


Article DOI: 10.1021/jm070620b
BindingDB Entry DOI: 10.7270/Q28K79XF
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50225872
PNG
((+)-(1S,2R,5R)-6-benzyl-2-methoxy-8-(4-methoxybenz...)
Show SMILES CO[C@@H]1CC[C@@H]2CN(Cc3ccc(OC)cc3)[C@H]1CN2Cc1ccccc1 |TLB:8:7:19.18:4.3.2,1:2:19.18:6.7|
Show InChI InChI=1S/C23H30N2O2/c1-26-21-11-8-19(9-12-21)15-25-16-20-10-13-23(27-2)22(25)17-24(20)14-18-6-4-3-5-7-18/h3-9,11-12,20,22-23H,10,13-17H2,1-2H3/t20-,22+,23-/m1/s1
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126n/an/an/an/an/an/an/an/a



University M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane


J Med Chem 50: 6144-53 (2007)


Article DOI: 10.1021/jm070620b
BindingDB Entry DOI: 10.7270/Q28K79XF
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50390254
PNG
(CHEMBL2070408)
Show SMILES CSC[C@H](CO)N[C@H](CO)c1c[nH]c2c(N)ncnc12 |r|
Show InChI InChI=1S/C12H19N5O2S/c1-20-5-7(3-18)17-9(4-19)8-2-14-11-10(8)15-6-16-12(11)13/h2,6-7,9,14,17-19H,3-5H2,1H3,(H2,13,15,16)/t7-,9+/m0/s1
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130n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis


Bioorg Med Chem 20: 5181-7 (2012)


Article DOI: 10.1016/j.bmc.2012.07.006
BindingDB Entry DOI: 10.7270/Q2XG9S6F
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50258230
PNG
((-)-(1R,2S,5S)-6-Allyl-2-benzyloxy-8-(4-methoxyben...)
Show SMILES COc1ccc(CN2C[C@@H]3CC[C@H](OCc4ccccc4)[C@H]2CN3CC=C)cc1 |r,TLB:13:12:23.22:8.7,6:7:23.22:10.11.12,THB:24:23:8.7:10.11.12|
Show InChI InChI=1S/C25H32N2O2/c1-3-15-26-18-24-25(29-19-21-7-5-4-6-8-21)14-11-22(26)17-27(24)16-20-9-12-23(28-2)13-10-20/h3-10,12-13,22,24-25H,1,11,14-19H2,2H3/t22-,24+,25-/m0/s1
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154n/an/an/an/an/an/an/an/a



Institut fur Pharmazeutische und Medizinische Chemie der Westfalischen Wilhelms-Universitat Munster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by scintillation analysis


J Med Chem 52: 2126-37 (2009)


Article DOI: 10.1021/jm801522j
BindingDB Entry DOI: 10.7270/Q2ZG6S4Q
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50344430
PNG
(CHEMBL1779994 | cis-N-Benzyl-3-methoxy-3,4-dihydro...)
Show SMILES COC1Cc2ccccc2[C@]2(CC[C@@H](CC2)NCc2ccccc2)O1 |r,wU:10.26,13.17,(37.38,4.22,;36.04,3.45,;36.04,1.91,;37.37,1.13,;37.36,-.41,;38.68,-1.17,;38.68,-2.69,;37.35,-3.46,;36.04,-2.69,;36.04,-1.16,;34.7,-.4,;33.44,-.81,;31.8,-.19,;31.03,-1.54,;32.22,-1.12,;33.94,-1.74,;29.69,-.78,;29.68,.77,;28.35,1.54,;28.36,3.09,;27.02,3.86,;25.68,3.09,;25.69,1.53,;27.02,.77,;34.7,1.14,)|
Show InChI InChI=1S/C22H27NO2/c1-24-21-15-18-9-5-6-10-20(18)22(25-21)13-11-19(12-14-22)23-16-17-7-3-2-4-8-17/h2-10,19,21,23H,11-16H2,1H3/t19-,21?,22+
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158n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain by scintillation analyzer


Bioorg Med Chem 19: 3141-51 (2011)


Article DOI: 10.1016/j.bmc.2011.04.002
BindingDB Entry DOI: 10.7270/Q2D21XXP
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50344431
PNG
(CHEMBL1779995 | trans-N-(p-Methoxybenzyl)-3-methox...)
Show SMILES COC1Cc2ccccc2[C@@]2(CC[C@@H](CC2)NCc2ccc(OC)cc2)O1 |r,wU:10.28,wD:13.17,(-.86,-4.83,;-2.2,-5.6,;-2.21,-7.15,;-.87,-7.92,;-.88,-9.47,;.44,-10.23,;.44,-11.75,;-.89,-12.52,;-2.21,-11.75,;-2.21,-10.22,;-3.54,-9.46,;-4.31,-10.8,;-6.04,-10.18,;-7.22,-10.61,;-6.46,-9.25,;-4.82,-9.87,;-7.23,-12.15,;-8.57,-12.92,;-8.57,-14.46,;-9.91,-15.22,;-9.91,-16.76,;-8.59,-17.54,;-8.59,-19.08,;-9.92,-19.85,;-7.24,-16.77,;-7.24,-15.23,;-3.55,-7.92,)|
Show InChI InChI=1S/C23H29NO3/c1-25-20-9-7-17(8-10-20)16-24-19-11-13-23(14-12-19)21-6-4-3-5-18(21)15-22(26-2)27-23/h3-10,19,22,24H,11-16H2,1-2H3/t19-,22?,23-
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169n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain by scintillation analyzer


Bioorg Med Chem 19: 3141-51 (2011)


Article DOI: 10.1016/j.bmc.2011.04.002
BindingDB Entry DOI: 10.7270/Q2D21XXP
More data for this
Ligand-Target Pair
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