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PubMed code 15911252

Compile data set for download or QSAR
Found 14 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
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50167573
PNG
(4-[((1R,2S,4aR,13bS)-2-Hydroxy-1,2,3,4,4a,5,7,8,13...)
Show SMILES O[C@H]1CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3CC2[C@H]1C(=O)NCCCC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H37N3O4/c35-27-13-12-21-18-34-16-14-23-22-9-4-5-10-25(22)33-30(23)26(34)17-24(21)29(27)31(37)32-15-6-11-28(36)38-19-20-7-2-1-3-8-20/h1-5,7-10,21,24,26-27,29,33,35H,6,11-19H2,(H,32,37)/t21-,24?,26-,27-,29+/m0/s1
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0.650n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
In vitro binding affinity measured by displacement of [3H]rauwolscine from alpha-2c adrenergic receptor expressed in CHO cells in presence of phentol...


Bioorg Med Chem Lett 15: 2758-60 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.116
BindingDB Entry DOI: 10.7270/Q2KS6R23
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50167576
PNG
((1R,2S,4aR,13bS)-2-Hydroxy-1,2,3,4,4a,5,7,8,13,13b...)
Show SMILES COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3CC12
Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15?,17-,18-,19+/m0/s1
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0.880n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
In vitro binding affinity measured by displacement of [3H]rauwolscine from alpha-2c adrenergic receptor expressed in CHO cells in presence of phentol...


Bioorg Med Chem Lett 15: 2758-60 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.116
BindingDB Entry DOI: 10.7270/Q2KS6R23
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50167578
PNG
(CHEMBL369938 | {3-[((1R,2S,4aR,13bS)-2-Hydroxy-1,2...)
Show SMILES O[C@H]1CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3CC2[C@H]1C(=O)NCCCNC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H38N4O4/c36-27-12-11-21-18-35-16-13-23-22-9-4-5-10-25(22)34-29(23)26(35)17-24(21)28(27)30(37)32-14-6-15-33-31(38)39-19-20-7-2-1-3-8-20/h1-5,7-10,21,24,26-28,34,36H,6,11-19H2,(H,32,37)(H,33,38)/t21-,24?,26-,27-,28+/m0/s1
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1.10n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
In vitro binding affinity measured by displacement of [3H]rauwolscine from alpha-2c adrenergic receptor expressed in CHO cells in presence of phentol...


Bioorg Med Chem Lett 15: 2758-60 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.116
BindingDB Entry DOI: 10.7270/Q2KS6R23
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50167576
PNG
((1R,2S,4aR,13bS)-2-Hydroxy-1,2,3,4,4a,5,7,8,13,13b...)
Show SMILES COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3CC12
Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15?,17-,18-,19+/m0/s1
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1.40n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
In vitro binding affinity towards alpha-2a adrenergic receptor


Bioorg Med Chem Lett 15: 2758-60 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.116
BindingDB Entry DOI: 10.7270/Q2KS6R23
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50167579
PNG
(CHEMBL196064 | {3-[((1R,2S,4aR,13bS)-2-Hydroxy-1,2...)
Show SMILES CC(C)(C)OC(=O)NCCCNC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3CC12
Show InChI InChI=1S/C28H40N4O4/c1-28(2,3)36-27(35)30-13-6-12-29-26(34)24-20-15-22-25-19(18-7-4-5-8-21(18)31-25)11-14-32(22)16-17(20)9-10-23(24)33/h4-5,7-8,17,20,22-24,31,33H,6,9-16H2,1-3H3,(H,29,34)(H,30,35)/t17-,20?,22-,23-,24+/m0/s1
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2.80n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
In vitro binding affinity measured by displacement of [3H]rauwolscine from alpha-2c adrenergic receptor expressed in CHO cells in presence of phentol...


Bioorg Med Chem Lett 15: 2758-60 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.116
BindingDB Entry DOI: 10.7270/Q2KS6R23
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50167580
PNG
(4-[((1R,2S,4aR,13bS)-2-Hydroxy-1,2,3,4,4a,5,7,8,13...)
Show SMILES O[C@H]1CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3CC2[C@H]1C(=O)NCCCC(O)=O
Show InChI InChI=1S/C24H31N3O4/c28-20-8-7-14-13-27-11-9-16-15-4-1-2-5-18(15)26-23(16)19(27)12-17(14)22(20)24(31)25-10-3-6-21(29)30/h1-2,4-5,14,17,19-20,22,26,28H,3,6-13H2,(H,25,31)(H,29,30)/t14-,17?,19-,20-,22+/m0/s1
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3n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
In vitro binding affinity measured by displacement of [3H]rauwolscine from alpha-2c adrenergic receptor expressed in CHO cells in presence of phentol...


Bioorg Med Chem Lett 15: 2758-60 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.116
BindingDB Entry DOI: 10.7270/Q2KS6R23
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50167577
PNG
(CHEMBL193458 | {2-[((1R,2S,4aR,13bS)-2-Hydroxy-1,2...)
Show SMILES COC(=O)CNC(=O)CNC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3CC12
Show InChI InChI=1S/C25H32N4O5/c1-34-22(32)12-26-21(31)11-27-25(33)23-17-10-19-24-16(15-4-2-3-5-18(15)28-24)8-9-29(19)13-14(17)6-7-20(23)30/h2-5,14,17,19-20,23,28,30H,6-13H2,1H3,(H,26,31)(H,27,33)/t14-,17?,19-,20-,23+/m0/s1
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5.20n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
In vitro binding affinity measured by displacement of [3H]rauwolscine from alpha-2c adrenergic receptor expressed in CHO cells in presence of phentol...


Bioorg Med Chem Lett 15: 2758-60 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.116
BindingDB Entry DOI: 10.7270/Q2KS6R23
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM50167576
PNG
((1R,2S,4aR,13bS)-2-Hydroxy-1,2,3,4,4a,5,7,8,13,13b...)
Show SMILES COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3CC12
Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15?,17-,18-,19+/m0/s1
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7.10n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
In vitro binding affinity towards alpha-2b adrenergic receptor


Bioorg Med Chem Lett 15: 2758-60 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.116
BindingDB Entry DOI: 10.7270/Q2KS6R23
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50167582
PNG
(CHEMBL370005 | [((1R,2S,4aR,13bS)-2-Hydroxy-1,2,3,...)
Show SMILES COC(=O)CNC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3CC12
Show InChI InChI=1S/C23H29N3O4/c1-30-20(28)11-24-23(29)21-16-10-18-22-15(14-4-2-3-5-17(14)25-22)8-9-26(18)12-13(16)6-7-19(21)27/h2-5,13,16,18-19,21,25,27H,6-12H2,1H3,(H,24,29)/t13-,16?,18-,19-,21+/m0/s1
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8n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
In vitro binding affinity measured by displacement of [3H]rauwolscine from alpha-2c adrenergic receptor expressed in CHO cells in presence of phentol...


Bioorg Med Chem Lett 15: 2758-60 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.116
BindingDB Entry DOI: 10.7270/Q2KS6R23
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50167574
PNG
(1N-{3-[2-hydroxy-(1R,2S,4aR,13bS)-1,2,3,4,4a,5,7,8...)
Show SMILES O[C@H]1CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3CC2[C@H]1C(=O)NCCCNC(=O)[C@@H]1[C@H](O)CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@@H]12
Show InChI InChI=1S/C43H54N6O4/c50-36-12-10-24-22-48-18-14-28-26-6-1-3-8-32(26)46-40(28)34(48)20-30(24)38(36)42(52)44-16-5-17-45-43(53)39-31-21-35-41-29(27-7-2-4-9-33(27)47-41)15-19-49(35)23-25(31)11-13-37(39)51/h1-4,6-9,24-25,30-31,34-39,46-47,50-51H,5,10-23H2,(H,44,52)(H,45,53)/t24-,25+,30-,31?,34-,35+,36-,37+,38+,39-/m1/s1
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8.5n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
In vitro binding affinity measured by displacement of [3H]rauwolscine from alpha-2c adrenergic receptor expressed in CHO cells in presence of phentol...


Bioorg Med Chem Lett 15: 2758-60 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.116
BindingDB Entry DOI: 10.7270/Q2KS6R23
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50167581
PNG
((1R,2S,4aR,13bS)-2-Hydroxy-1,2,3,4,4a,5,7,8,13,13b...)
Show SMILES O[C@H]1CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3CC2[C@H]1C(O)=O
Show InChI InChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25)/t11-,14?,16-,17-,18+/m0/s1
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19n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
In vitro binding affinity measured by displacement of [3H]rauwolscine from alpha-2c adrenergic receptor expressed in CHO cells in presence of phentol...


Bioorg Med Chem Lett 15: 2758-60 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.116
BindingDB Entry DOI: 10.7270/Q2KS6R23
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50167573
PNG
(4-[((1R,2S,4aR,13bS)-2-Hydroxy-1,2,3,4,4a,5,7,8,13...)
Show SMILES O[C@H]1CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3CC2[C@H]1C(=O)NCCCC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H37N3O4/c35-27-13-12-21-18-34-16-14-23-22-9-4-5-10-25(22)33-30(23)26(34)17-24(21)29(27)31(37)32-15-6-11-28(36)38-19-20-7-2-1-3-8-20/h1-5,7-10,21,24,26-27,29,33,35H,6,11-19H2,(H,32,37)/t21-,24?,26-,27-,29+/m0/s1
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29n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
In vitro binding affinity towards alpha-2a adrenergic receptor


Bioorg Med Chem Lett 15: 2758-60 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.116
BindingDB Entry DOI: 10.7270/Q2KS6R23
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50167575
PNG
((1R,2S,4aR,13bS)-2-Hydroxy-1,2,3,4,4a,5,7,8,13,13b...)
Show SMILES NCCCNC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3CC12
Show InChI InChI=1S/C23H32N4O2/c24-9-3-10-25-23(29)21-17-12-19-22-16(15-4-1-2-5-18(15)26-22)8-11-27(19)13-14(17)6-7-20(21)28/h1-2,4-5,14,17,19-21,26,28H,3,6-13,24H2,(H,25,29)/t14-,17?,19-,20-,21+/m0/s1
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32n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
In vitro binding affinity measured by displacement of [3H]rauwolscine from alpha-2c adrenergic receptor expressed in CHO cells in presence of phentol...


Bioorg Med Chem Lett 15: 2758-60 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.116
BindingDB Entry DOI: 10.7270/Q2KS6R23
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM50167573
PNG
(4-[((1R,2S,4aR,13bS)-2-Hydroxy-1,2,3,4,4a,5,7,8,13...)
Show SMILES O[C@H]1CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3CC2[C@H]1C(=O)NCCCC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H37N3O4/c35-27-13-12-21-18-34-16-14-23-22-9-4-5-10-25(22)33-30(23)26(34)17-24(21)29(27)31(37)32-15-6-11-28(36)38-19-20-7-2-1-3-8-20/h1-5,7-10,21,24,26-27,29,33,35H,6,11-19H2,(H,32,37)/t21-,24?,26-,27-,29+/m0/s1
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1.30E+3n/an/an/an/an/an/an/an/a



University of Tennessee

Curated by ChEMBL


Assay Description
In vitro binding affinity towards alpha-2b adrenergic receptor


Bioorg Med Chem Lett 15: 2758-60 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.116
BindingDB Entry DOI: 10.7270/Q2KS6R23
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%