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PubMed code 12372519

Compile data set for download or QSAR
Found 22 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))
BDBM50120056
PNG
(15-Amino-1-methyl-10-thia-tricyclo[7.5.1.0*2,7*]pe...)
Show SMILES C[C@@]12CCCCS[C@@H](Cc3ccc(O)cc13)C2N
Show InChI InChI=1S/C15H21NOS/c1-15-6-2-3-7-18-13(14(15)16)8-10-4-5-11(17)9-12(10)15/h4-5,9,13-14,17H,2-3,6-8,16H2,1H3/t13-,14?,15+/m0/s1
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0.790n/an/an/an/an/an/an/an/a



Shire Biochem

Curated by ChEMBL


Assay Description
Binding affinity for Opioid receptor mu 1


Bioorg Med Chem Lett 12: 3141-3 (2002)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50120057
PNG
(7-Amino-8,8-dimethyl-6-methylsulfanyl-5,6,7,8-tetr...)
Show SMILES CS[C@@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1N
Show InChI InChI=1S/C13H19NOS/c1-13(2)10-7-9(15)5-4-8(10)6-11(16-3)12(13)14/h4-5,7,11-12,15H,6,14H2,1-3H3/t11-,12-/m1/s1
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1.10n/an/an/an/an/an/an/an/a



Shire Biochem

Curated by ChEMBL


Assay Description
Binding affinity for Opioid receptor mu 1


Bioorg Med Chem Lett 12: 3141-3 (2002)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50120058
PNG
(7-Amino-6-methoxy-8,8-dimethyl-5,6,7,8-tetrahydro-...)
Show SMILES CO[C@@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1N
Show InChI InChI=1S/C13H19NO2/c1-13(2)10-7-9(15)5-4-8(10)6-11(16-3)12(13)14/h4-5,7,11-12,15H,6,14H2,1-3H3/t11-,12-/m1/s1
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1.80n/an/an/an/an/an/an/an/a



Shire Biochem

Curated by ChEMBL


Assay Description
Binding affinity for Opioid receptor mu 1


Bioorg Med Chem Lett 12: 3141-3 (2002)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1|
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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4n/an/an/an/an/an/an/an/a



Shire Biochem

Curated by ChEMBL


Assay Description
Binding affinity for Opioid receptor mu 1


Bioorg Med Chem Lett 12: 3141-3 (2002)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50120053
PNG
(7-Amino-6-ethyl-8,8-dimethyl-5,6,7,8-tetrahydro-na...)
Show SMILES CC[C@@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1N
Show InChI InChI=1S/C14H21NO/c1-4-9-7-10-5-6-11(16)8-12(10)14(2,3)13(9)15/h5-6,8-9,13,16H,4,7,15H2,1-3H3/t9-,13-/m1/s1
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21n/an/an/an/an/an/an/an/a



Shire Biochem

Curated by ChEMBL


Assay Description
Binding affinity for Opioid receptor mu 1


Bioorg Med Chem Lett 12: 3141-3 (2002)

More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50120056
PNG
(15-Amino-1-methyl-10-thia-tricyclo[7.5.1.0*2,7*]pe...)
Show SMILES C[C@@]12CCCCS[C@@H](Cc3ccc(O)cc13)C2N
Show InChI InChI=1S/C15H21NOS/c1-15-6-2-3-7-18-13(14(15)16)8-10-4-5-11(17)9-12(10)15/h4-5,9,13-14,17H,2-3,6-8,16H2,1H3/t13-,14?,15+/m0/s1
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43n/an/an/an/an/an/an/an/a



Shire Biochem

Curated by ChEMBL


Assay Description
Binding affinity of the compound for Opioid receptor kappa 1 was determined.


Bioorg Med Chem Lett 12: 3141-3 (2002)

More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1|
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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52n/an/an/an/an/an/an/an/a



Shire Biochem

Curated by ChEMBL


Assay Description
Binding affinity of the compound for Opioid receptor kappa 1 was determined.


Bioorg Med Chem Lett 12: 3141-3 (2002)

More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50120057
PNG
(7-Amino-8,8-dimethyl-6-methylsulfanyl-5,6,7,8-tetr...)
Show SMILES CS[C@@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1N
Show InChI InChI=1S/C13H19NOS/c1-13(2)10-7-9(15)5-4-8(10)6-11(16-3)12(13)14/h4-5,7,11-12,15H,6,14H2,1-3H3/t11-,12-/m1/s1
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66n/an/an/an/an/an/an/an/a



Shire Biochem

Curated by ChEMBL


Assay Description
Binding affinity of the compound for Opioid receptor kappa 1 was determined.


Bioorg Med Chem Lett 12: 3141-3 (2002)

More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1|
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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113n/an/an/an/an/an/an/an/a



Shire Biochem

Curated by ChEMBL


Assay Description
Binding affinity of the compound for Opioid receptor delta 1 was determined


Bioorg Med Chem Lett 12: 3141-3 (2002)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50120061
PNG
(7-Amino-6-ethyl-8,8-dimethyl-5,6,7,8-tetrahydro-na...)
Show SMILES CC[C@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1N
Show InChI InChI=1S/C14H21NO/c1-4-9-7-10-5-6-11(16)8-12(10)14(2,3)13(9)15/h5-6,8-9,13,16H,4,7,15H2,1-3H3/t9-,13+/m0/s1
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135n/an/an/an/an/an/an/an/a



Shire Biochem

Curated by ChEMBL


Assay Description
Binding affinity for Opioid receptor mu 1


Bioorg Med Chem Lett 12: 3141-3 (2002)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50120062
PNG
(7-Amino-6-mercapto-8,8-dimethyl-5,6,7,8-tetrahydro...)
Show SMILES CC1(C)[C@H](N)[C@H](S)Cc2ccc(O)cc12
Show InChI InChI=1S/C12H17NOS/c1-12(2)9-6-8(14)4-3-7(9)5-10(15)11(12)13/h3-4,6,10-11,14-15H,5,13H2,1-2H3/t10-,11-/m1/s1
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163n/an/an/an/an/an/an/an/a



Shire Biochem

Curated by ChEMBL


Assay Description
Binding affinity for Opioid receptor mu 1


Bioorg Med Chem Lett 12: 3141-3 (2002)

More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50120058
PNG
(7-Amino-6-methoxy-8,8-dimethyl-5,6,7,8-tetrahydro-...)
Show SMILES CO[C@@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1N
Show InChI InChI=1S/C13H19NO2/c1-13(2)10-7-9(15)5-4-8(10)6-11(16-3)12(13)14/h4-5,7,11-12,15H,6,14H2,1-3H3/t11-,12-/m1/s1
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184n/an/an/an/an/an/an/an/a



Shire Biochem

Curated by ChEMBL


Assay Description
Binding affinity of the compound for Opioid receptor kappa 1 was determined.


Bioorg Med Chem Lett 12: 3141-3 (2002)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50120054
PNG
(3-Amino-4,4-dimethyl-1,2,3,4-tetrahydro-naphthalen...)
Show SMILES CC1(C)[C@H](N)[C@H](O)Cc2ccc(O)cc12
Show InChI InChI=1S/C12H17NO2/c1-12(2)9-6-8(14)4-3-7(9)5-10(15)11(12)13/h3-4,6,10-11,14-15H,5,13H2,1-2H3/t10-,11-/m1/s1
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204n/an/an/an/an/an/an/an/a



Shire Biochem

Curated by ChEMBL


Assay Description
Binding affinity for Opioid receptor mu 1


Bioorg Med Chem Lett 12: 3141-3 (2002)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50120059
PNG
(7-Amino-8,8-dimethyl-6-methylsulfanyl-5,6,7,8-tetr...)
Show SMILES CS[C@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1N
Show InChI InChI=1S/C13H19NOS/c1-13(2)10-7-9(15)5-4-8(10)6-11(16-3)12(13)14/h4-5,7,11-12,15H,6,14H2,1-3H3/t11-,12+/m0/s1
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286n/an/an/an/an/an/an/an/a



Shire Biochem

Curated by ChEMBL


Assay Description
Binding affinity for Opioid receptor mu 1


Bioorg Med Chem Lett 12: 3141-3 (2002)

More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50120053
PNG
(7-Amino-6-ethyl-8,8-dimethyl-5,6,7,8-tetrahydro-na...)
Show SMILES CC[C@@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1N
Show InChI InChI=1S/C14H21NO/c1-4-9-7-10-5-6-11(16)8-12(10)14(2,3)13(9)15/h5-6,8-9,13,16H,4,7,15H2,1-3H3/t9-,13-/m1/s1
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345n/an/an/an/an/an/an/an/a



Shire Biochem

Curated by ChEMBL


Assay Description
Binding affinity of the compound for Opioid receptor kappa 1 was determined.


Bioorg Med Chem Lett 12: 3141-3 (2002)

More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50120057
PNG
(7-Amino-8,8-dimethyl-6-methylsulfanyl-5,6,7,8-tetr...)
Show SMILES CS[C@@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1N
Show InChI InChI=1S/C13H19NOS/c1-13(2)10-7-9(15)5-4-8(10)6-11(16-3)12(13)14/h4-5,7,11-12,15H,6,14H2,1-3H3/t11-,12-/m1/s1
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349n/an/an/an/an/an/an/an/a



Shire Biochem

Curated by ChEMBL


Assay Description
Binding affinity of the compound for Opioid receptor delta 1 was determined


Bioorg Med Chem Lett 12: 3141-3 (2002)

More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50120056
PNG
(15-Amino-1-methyl-10-thia-tricyclo[7.5.1.0*2,7*]pe...)
Show SMILES C[C@@]12CCCCS[C@@H](Cc3ccc(O)cc13)C2N
Show InChI InChI=1S/C15H21NOS/c1-15-6-2-3-7-18-13(14(15)16)8-10-4-5-11(17)9-12(10)15/h4-5,9,13-14,17H,2-3,6-8,16H2,1H3/t13-,14?,15+/m0/s1
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420n/an/an/an/an/an/an/an/a



Shire Biochem

Curated by ChEMBL


Assay Description
Binding affinity of the compound for Opioid receptor delta 1 was determined


Bioorg Med Chem Lett 12: 3141-3 (2002)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50120055
PNG
(7-Amino-6-methanesulfinyl-8,8-dimethyl-5,6,7,8-tet...)
Show SMILES CS(=O)[C@@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1N
Show InChI InChI=1S/C13H19NO2S/c1-13(2)10-7-9(15)5-4-8(10)6-11(12(13)14)17(3)16/h4-5,7,11-12,15H,6,14H2,1-3H3/t11-,12-,17?/m1/s1
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1.06E+3n/an/an/an/an/an/an/an/a



Shire Biochem

Curated by ChEMBL


Assay Description
Binding affinity for Opioid receptor mu 1


Bioorg Med Chem Lett 12: 3141-3 (2002)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50120060
PNG
(7-Amino-6-methanesulfonyl-8,8-dimethyl-5,6,7,8-tet...)
Show SMILES CC1(C)[C@H](N)[C@@H](Cc2ccc(O)cc12)S(C)(=O)=O
Show InChI InChI=1S/C13H19NO3S/c1-13(2)10-7-9(15)5-4-8(10)6-11(12(13)14)18(3,16)17/h4-5,7,11-12,15H,6,14H2,1-3H3/t11-,12-/m1/s1
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1.15E+3n/an/an/an/an/an/an/an/a



Shire Biochem

Curated by ChEMBL


Assay Description
Binding affinity for Opioid receptor mu 1


Bioorg Med Chem Lett 12: 3141-3 (2002)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50120055
PNG
(7-Amino-6-methanesulfinyl-8,8-dimethyl-5,6,7,8-tet...)
Show SMILES CS(=O)[C@@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1N
Show InChI InChI=1S/C13H19NO2S/c1-13(2)10-7-9(15)5-4-8(10)6-11(12(13)14)17(3)16/h4-5,7,11-12,15H,6,14H2,1-3H3/t11-,12-,17?/m1/s1
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2.00E+3n/an/an/an/an/an/an/an/a



Shire Biochem

Curated by ChEMBL


Assay Description
Binding affinity for Opioid receptor mu 1


Bioorg Med Chem Lett 12: 3141-3 (2002)

More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50120053
PNG
(7-Amino-6-ethyl-8,8-dimethyl-5,6,7,8-tetrahydro-na...)
Show SMILES CC[C@@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1N
Show InChI InChI=1S/C14H21NO/c1-4-9-7-10-5-6-11(16)8-12(10)14(2,3)13(9)15/h5-6,8-9,13,16H,4,7,15H2,1-3H3/t9-,13-/m1/s1
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4.51E+3n/an/an/an/an/an/an/an/a



Shire Biochem

Curated by ChEMBL


Assay Description
Binding affinity of the compound for Opioid receptor delta 1 was determined


Bioorg Med Chem Lett 12: 3141-3 (2002)

More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50120058
PNG
(7-Amino-6-methoxy-8,8-dimethyl-5,6,7,8-tetrahydro-...)
Show SMILES CO[C@@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1N
Show InChI InChI=1S/C13H19NO2/c1-13(2)10-7-9(15)5-4-8(10)6-11(16-3)12(13)14/h4-5,7,11-12,15H,6,14H2,1-3H3/t11-,12-/m1/s1
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5.22E+3n/an/an/an/an/an/an/an/a



Shire Biochem

Curated by ChEMBL


Assay Description
Binding affinity of the compound for Opioid receptor delta 1 was determined


Bioorg Med Chem Lett 12: 3141-3 (2002)

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