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PubMed code 19836950

Compile data set for download or QSAR
Found 9 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
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50000788
PNG
((morphine)4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-az...)
Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r|
Show InChI InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1
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 1.5n/an/an/an/an/an/an/an/a



Aix-Marseille Universit£

Curated by ChEMBL


Assay Description
Binding affinity to mu opioid receptor

Bioorg Med Chem Lett 19: 6736-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.112
BindingDB Entry DOI: 10.7270/Q2VT1S67
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM21015
PNG
((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
Show InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1
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 3.80n/an/an/an/an/an/an/an/a



Aix-Marseille Universit£

Curated by ChEMBL


Assay Description
Binding affinity to mu opioid receptor

Bioorg Med Chem Lett 19: 6736-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.112
BindingDB Entry DOI: 10.7270/Q2VT1S67
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM21173
PNG
(1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1
Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
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 12.9n/an/an/an/an/an/an/an/a



Aix-Marseille Universit£

Curated by ChEMBL


Assay Description
Binding affinity to adenosine receptor A1

Bioorg Med Chem Lett 19: 6736-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.112
BindingDB Entry DOI: 10.7270/Q2VT1S67
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50299696
PNG
((2S,3S,4R,5S)-5-(6-(cyclopentylamino)-9H-purin-8-y...)
Show SMILES CCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccc(cc1)C(C)NC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1nc2ncnc(NC3CCCC3)c2[nH]1 |r|
Show InChI InChI=1S/C39H50N8O5/c1-3-30(48)47(29-18-21-46(22-19-29)20-17-25-9-5-4-6-10-25)28-15-13-26(14-16-28)24(2)42-39(51)35-33(50)32(49)34(52-35)38-44-31-36(40-23-41-37(31)45-38)43-27-11-7-8-12-27/h4-6,9-10,13-16,23-24,27,29,32-35,49-50H,3,7-8,11-12,17-22H2,1-2H3,(H,42,51)(H2,40,41,43,44,45)/t24?,32-,33+,34-,35+/m1/s1
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 728n/an/an/an/an/an/an/an/a



Aix-Marseille Universit£

Curated by ChEMBL


Assay Description
Binding affinity to mu opioid receptor

Bioorg Med Chem Lett 19: 6736-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.112
BindingDB Entry DOI: 10.7270/Q2VT1S67
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50299696
PNG
((2S,3S,4R,5S)-5-(6-(cyclopentylamino)-9H-purin-8-y...)
Show SMILES CCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccc(cc1)C(C)NC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1nc2ncnc(NC3CCCC3)c2[nH]1 |r|
Show InChI InChI=1S/C39H50N8O5/c1-3-30(48)47(29-18-21-46(22-19-29)20-17-25-9-5-4-6-10-25)28-15-13-26(14-16-28)24(2)42-39(51)35-33(50)32(49)34(52-35)38-44-31-36(40-23-41-37(31)45-38)43-27-11-7-8-12-27/h4-6,9-10,13-16,23-24,27,29,32-35,49-50H,3,7-8,11-12,17-22H2,1-2H3,(H,42,51)(H2,40,41,43,44,45)/t24?,32-,33+,34-,35+/m1/s1
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 800n/an/an/an/an/an/an/an/a



Aix-Marseille Universit£

Curated by ChEMBL


Assay Description
Binding affinity to adenosine receptor A1

Bioorg Med Chem Lett 19: 6736-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.112
BindingDB Entry DOI: 10.7270/Q2VT1S67
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50299696
PNG
((2S,3S,4R,5S)-5-(6-(cyclopentylamino)-9H-purin-8-y...)
Show SMILES CCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccc(cc1)C(C)NC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1nc2ncnc(NC3CCCC3)c2[nH]1 |r|
Show InChI InChI=1S/C39H50N8O5/c1-3-30(48)47(29-18-21-46(22-19-29)20-17-25-9-5-4-6-10-25)28-15-13-26(14-16-28)24(2)42-39(51)35-33(50)32(49)34(52-35)38-44-31-36(40-23-41-37(31)45-38)43-27-11-7-8-12-27/h4-6,9-10,13-16,23-24,27,29,32-35,49-50H,3,7-8,11-12,17-22H2,1-2H3,(H,42,51)(H2,40,41,43,44,45)/t24?,32-,33+,34-,35+/m1/s1
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>4.00E+4n/an/an/an/an/an/an/an/a



Aix-Marseille Universit£

Curated by ChEMBL


Assay Description
Binding affinity to adenosine receptor A2A

Bioorg Med Chem Lett 19: 6736-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.112
BindingDB Entry DOI: 10.7270/Q2VT1S67
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50000788
PNG
((morphine)4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-az...)
Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r|
Show InChI InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



Aix-Marseille Universit£

Curated by ChEMBL


Assay Description
Binding affinity to adenosine receptor A1

Bioorg Med Chem Lett 19: 6736-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.112
BindingDB Entry DOI: 10.7270/Q2VT1S67
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM21015
PNG
((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
Show InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1
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PubMed
>1.00E+5n/an/an/an/an/an/an/an/a



Aix-Marseille Universit£

Curated by ChEMBL


Assay Description
Binding affinity to adenosine receptor A1

Bioorg Med Chem Lett 19: 6736-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.112
BindingDB Entry DOI: 10.7270/Q2VT1S67
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM21173
PNG
(1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1
Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
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PubMed
>1.00E+5n/an/an/an/an/an/an/an/a



Aix-Marseille Universit£

Curated by ChEMBL


Assay Description
Binding affinity to mu opioid receptor

Bioorg Med Chem Lett 19: 6736-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.112
BindingDB Entry DOI: 10.7270/Q2VT1S67
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%