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Compile Data Set for Download or QSAR

Found 242 hits with Last Name = 'barrett' and Initial = 'vj'   
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
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50423246
PNG
(CHEMBL245568 | SB-649701)
Show SMILES COc1ccc2nccc([C@@H]3CN(C4CCN(Cc5cc6ccccc6[nH]5)CC4)C(=O)O3)c2c1
Show InChI InChI=1S/C27H28N4O3/c1-33-21-6-7-25-23(15-21)22(8-11-28-25)26-17-31(27(32)34-26)20-9-12-30(13-10-20)16-19-14-18-4-2-3-5-24(18)29-19/h2-8,11,14-15,20,26,29H,9-10,12-13,16-17H2,1H3/t26-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FL...


Bioorg Med Chem Lett 17: 1722-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.076
BindingDB Entry DOI: 10.7270/Q2668FG7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50423246
PNG
(CHEMBL245568 | SB-649701)
Show SMILES COc1ccc2nccc([C@@H]3CN(C4CCN(Cc5cc6ccccc6[nH]5)CC4)C(=O)O3)c2c1
Show InChI InChI=1S/C27H28N4O3/c1-33-21-6-7-25-23(15-21)22(8-11-28-25)26-17-31(27(32)34-26)20-9-12-30(13-10-20)16-19-14-18-4-2-3-5-24(18)29-19/h2-8,11,14-15,20,26,29H,9-10,12-13,16-17H2,1H3/t26-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FL...


Bioorg Med Chem Lett 17: 1722-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.076
BindingDB Entry DOI: 10.7270/Q2668FG7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50423251
PNG
(CHEMBL240461)
Show SMILES COc1ccc2nccc(C3CN(C4CCN(Cc5cc6ccccc6[nH]5)CC4)C(=O)O3)c2n1
Show InChI InChI=1S/C26H27N5O3/c1-33-24-7-6-22-25(29-24)20(8-11-27-22)23-16-31(26(32)34-23)19-9-12-30(13-10-19)15-18-14-17-4-2-3-5-21(17)28-18/h2-8,11,14,19,23,28H,9-10,12-13,15-16H2,1H3
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n/an/a 32n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FL...


Bioorg Med Chem Lett 17: 1722-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.076
BindingDB Entry DOI: 10.7270/Q2668FG7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50423244
PNG
(CHEMBL397395)
Show SMILES COc1ccc2nccc(C3CN(C4CCN(Cc5ccc(C)c(C)c5)CC4)C(=O)O3)c2c1
Show InChI InChI=1S/C27H31N3O3/c1-18-4-5-20(14-19(18)2)16-29-12-9-21(10-13-29)30-17-26(33-27(30)31)23-8-11-28-25-7-6-22(32-3)15-24(23)25/h4-8,11,14-15,21,26H,9-10,12-13,16-17H2,1-3H3
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n/an/a 40n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FL...


Bioorg Med Chem Lett 17: 1722-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.076
BindingDB Entry DOI: 10.7270/Q2668FG7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50423250
PNG
(CHEMBL395424)
Show SMILES COc1ccc2nccc(C3CN(C4CCN(Cc5ccc(Br)cc5)CC4)C(=O)O3)c2c1
Show InChI InChI=1S/C25H26BrN3O3/c1-31-20-6-7-23-22(14-20)21(8-11-27-23)24-16-29(25(30)32-24)19-9-12-28(13-10-19)15-17-2-4-18(26)5-3-17/h2-8,11,14,19,24H,9-10,12-13,15-16H2,1H3
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n/an/a 50n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FL...


Bioorg Med Chem Lett 17: 1722-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.076
BindingDB Entry DOI: 10.7270/Q2668FG7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50423246
PNG
(CHEMBL245568 | SB-649701)
Show SMILES COc1ccc2nccc([C@@H]3CN(C4CCN(Cc5cc6ccccc6[nH]5)CC4)C(=O)O3)c2c1
Show InChI InChI=1S/C27H28N4O3/c1-33-21-6-7-25-23(15-21)22(8-11-28-25)26-17-31(27(32)34-26)20-9-12-30(13-10-20)16-19-14-18-4-2-3-5-24(18)29-19/h2-8,11,14-15,20,26,29H,9-10,12-13,16-17H2,1H3/t26-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CCR8 expressed in Th2 cells assessed as I309 mediated migration by chemotaxis assay


Bioorg Med Chem Lett 17: 1722-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.076
BindingDB Entry DOI: 10.7270/Q2668FG7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50423259
PNG
(CHEMBL395211)
Show SMILES COc1ccc2nccc(C3CN(C4CCN(Cc5ccc(Cl)c(Cl)c5)CC4)C(=O)O3)c2c1
Show InChI InChI=1S/C25H25Cl2N3O3/c1-32-18-3-5-23-20(13-18)19(6-9-28-23)24-15-30(25(31)33-24)17-7-10-29(11-8-17)14-16-2-4-21(26)22(27)12-16/h2-6,9,12-13,17,24H,7-8,10-11,14-15H2,1H3
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n/an/a 126n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FL...


Bioorg Med Chem Lett 17: 1722-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.076
BindingDB Entry DOI: 10.7270/Q2668FG7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50423248
PNG
(CHEMBL247965)
Show SMILES COc1ccc2nccc(C3CN(C4CCN(CCCc5ccccc5)CC4)C(=O)O3)c2c1
Show InChI InChI=1S/C27H31N3O3/c1-32-22-9-10-25-24(18-22)23(11-14-28-25)26-19-30(27(31)33-26)21-12-16-29(17-13-21)15-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-11,14,18,21,26H,5,8,12-13,15-17,19H2,1H3
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n/an/a 251n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FL...


Bioorg Med Chem Lett 17: 1722-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.076
BindingDB Entry DOI: 10.7270/Q2668FG7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50423246
PNG
(CHEMBL245568 | SB-649701)
Show SMILES COc1ccc2nccc([C@@H]3CN(C4CCN(Cc5cc6ccccc6[nH]5)CC4)C(=O)O3)c2c1
Show InChI InChI=1S/C27H28N4O3/c1-33-21-6-7-25-23(15-21)22(8-11-28-25)26-17-31(27(32)34-26)20-9-12-30(13-10-20)16-19-14-18-4-2-3-5-24(18)29-19/h2-8,11,14-15,20,26,29H,9-10,12-13,16-17H2,1H3/t26-/m0/s1
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n/an/a 501n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CCR8 expressed in HUT78 cells assessed as I309-mediated migration by chemotaxis assay


Bioorg Med Chem Lett 17: 1722-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.076
BindingDB Entry DOI: 10.7270/Q2668FG7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50423256
PNG
(CHEMBL443315)
Show SMILES CCCCCCN1CCC(CC1)N1CC(OC1=O)c1ccnc2ccc(OC)cc12
Show InChI InChI=1S/C24H33N3O3/c1-3-4-5-6-13-26-14-10-18(11-15-26)27-17-23(30-24(27)28)20-9-12-25-22-8-7-19(29-2)16-21(20)22/h7-9,12,16,18,23H,3-6,10-11,13-15,17H2,1-2H3
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n/an/a 501n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FL...


Bioorg Med Chem Lett 17: 1722-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.076
BindingDB Entry DOI: 10.7270/Q2668FG7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50423258
PNG
(CHEMBL396124)
Show SMILES COc1ccc2nccc(C3CN(C4CCN(Cc5ccc(Cl)cc5)CC4)C(=O)O3)c2c1
Show InChI InChI=1S/C25H26ClN3O3/c1-31-20-6-7-23-22(14-20)21(8-11-27-23)24-16-29(25(30)32-24)19-9-12-28(13-10-19)15-17-2-4-18(26)5-3-17/h2-8,11,14,19,24H,9-10,12-13,15-16H2,1H3
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n/an/a 631n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FL...


Bioorg Med Chem Lett 17: 1722-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.076
BindingDB Entry DOI: 10.7270/Q2668FG7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50423254
PNG
(CHEMBL247564)
Show SMILES COc1ccc2nccc(C3CN(C4CCN(Cc5cc6ccccc6s5)CC4)C(=O)O3)c2c1
Show InChI InChI=1S/C27H27N3O3S/c1-32-20-6-7-24-23(15-20)22(8-11-28-24)25-17-30(27(31)33-25)19-9-12-29(13-10-19)16-21-14-18-4-2-3-5-26(18)34-21/h2-8,11,14-15,19,25H,9-10,12-13,16-17H2,1H3
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n/an/a 794n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FL...


Bioorg Med Chem Lett 17: 1722-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.076
BindingDB Entry DOI: 10.7270/Q2668FG7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50423262
PNG
(CHEMBL240462)
Show SMILES O=C1OC(CN1C1CCN(Cc2cc3ccccc3[nH]2)CC1)c1ccnc2ccccc12
Show InChI InChI=1S/C26H26N4O2/c31-26-30(17-25(32-26)22-9-12-27-24-8-4-2-6-21(22)24)20-10-13-29(14-11-20)16-19-15-18-5-1-3-7-23(18)28-19/h1-9,12,15,20,25,28H,10-11,13-14,16-17H2
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n/an/a 1.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FL...


Bioorg Med Chem Lett 17: 1722-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.076
BindingDB Entry DOI: 10.7270/Q2668FG7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50423260
PNG
(CHEMBL247563)
Show SMILES COc1ccc2nccc(C3CN(C4CCN(Cc5cc6ccccc6o5)CC4)C(=O)O3)c2c1
Show InChI InChI=1S/C27H27N3O4/c1-32-20-6-7-24-23(15-20)22(8-11-28-24)26-17-30(27(31)34-26)19-9-12-29(13-10-19)16-21-14-18-4-2-3-5-25(18)33-21/h2-8,11,14-15,19,26H,9-10,12-13,16-17H2,1H3
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n/an/a 1.26E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FL...


Bioorg Med Chem Lett 17: 1722-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.076
BindingDB Entry DOI: 10.7270/Q2668FG7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50423263
PNG
(CHEMBL247762)
Show SMILES COc1ccc2nccc(C3CN(C4CCN(Cc5ccc6ccccc6c5)CC4)C(=O)O3)c2c1
Show InChI InChI=1S/C29H29N3O3/c1-34-24-8-9-27-26(17-24)25(10-13-30-27)28-19-32(29(33)35-28)23-11-14-31(15-12-23)18-20-6-7-21-4-2-3-5-22(21)16-20/h2-10,13,16-17,23,28H,11-12,14-15,18-19H2,1H3
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n/an/a 1.26E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FL...


Bioorg Med Chem Lett 17: 1722-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.076
BindingDB Entry DOI: 10.7270/Q2668FG7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50423252
PNG
(CHEMBL248171)
Show SMILES COc1ccc(CN2CCC(CC2)N2CC(OC2=O)c2ccnc3ccc(OC)cc23)cc1
Show InChI InChI=1S/C26H29N3O4/c1-31-20-5-3-18(4-6-20)16-28-13-10-19(11-14-28)29-17-25(33-26(29)30)22-9-12-27-24-8-7-21(32-2)15-23(22)24/h3-9,12,15,19,25H,10-11,13-14,16-17H2,1-2H3
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n/an/a 1.26E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FL...


Bioorg Med Chem Lett 17: 1722-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.076
BindingDB Entry DOI: 10.7270/Q2668FG7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50423246
PNG
(CHEMBL245568 | SB-649701)
Show SMILES COc1ccc2nccc([C@@H]3CN(C4CCN(Cc5cc6ccccc6[nH]5)CC4)C(=O)O3)c2c1
Show InChI InChI=1S/C27H28N4O3/c1-33-21-6-7-25-23(15-21)22(8-11-28-25)26-17-31(27(32)34-26)20-9-12-30(13-10-20)16-19-14-18-4-2-3-5-24(18)29-19/h2-8,11,14-15,20,26,29H,9-10,12-13,16-17H2,1H3/t26-/m0/s1
PDB
MMDB

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n/an/a 1.59E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of hERG


Bioorg Med Chem Lett 17: 1722-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.076
BindingDB Entry DOI: 10.7270/Q2668FG7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50423257
PNG
(CHEMBL393411)
Show SMILES COc1ccc2nccc(C3CN(CCCNCc4cc5ccccc5[nH]4)C(=O)O3)c2c1
Show InChI InChI=1S/C25H26N4O3/c1-31-19-7-8-23-21(14-19)20(9-11-27-23)24-16-29(25(30)32-24)12-4-10-26-15-18-13-17-5-2-3-6-22(17)28-18/h2-3,5-9,11,13-14,24,26,28H,4,10,12,15-16H2,1H3
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n/an/a 1.59E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FL...


Bioorg Med Chem Lett 17: 1722-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.076
BindingDB Entry DOI: 10.7270/Q2668FG7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50423255
PNG
(CHEMBL247761)
Show SMILES COc1ccc2nccc(C3CN(C4CCN(Cc5ccc6ccccc6n5)CC4)C(=O)O3)c2c1
Show InChI InChI=1S/C28H28N4O3/c1-34-22-8-9-26-24(16-22)23(10-13-29-26)27-18-32(28(33)35-27)21-11-14-31(15-12-21)17-20-7-6-19-4-2-3-5-25(19)30-20/h2-10,13,16,21,27H,11-12,14-15,17-18H2,1H3
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n/an/a 3.16E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FL...


Bioorg Med Chem Lett 17: 1722-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.076
BindingDB Entry DOI: 10.7270/Q2668FG7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50423249
PNG
(CHEMBL396102)
Show SMILES COc1ccc2nccc(C3CN(C4CCN(Cc5cc6ccccc6n5C)CC4)C(=O)O3)c2c1
Show InChI InChI=1S/C28H30N4O3/c1-30-21(15-19-5-3-4-6-26(19)30)17-31-13-10-20(11-14-31)32-18-27(35-28(32)33)23-9-12-29-25-8-7-22(34-2)16-24(23)25/h3-9,12,15-16,20,27H,10-11,13-14,17-18H2,1-2H3
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n/an/a 3.16E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FL...


Bioorg Med Chem Lett 17: 1722-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.076
BindingDB Entry DOI: 10.7270/Q2668FG7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50423261
PNG
(CHEMBL248169)
Show SMILES COc1ccc2nccc(C3CN(C4CCN(Cc5cccc(Cl)c5)CC4)C(=O)O3)c2c1
Show InChI InChI=1S/C25H26ClN3O3/c1-31-20-5-6-23-22(14-20)21(7-10-27-23)24-16-29(25(30)32-24)19-8-11-28(12-9-19)15-17-3-2-4-18(26)13-17/h2-7,10,13-14,19,24H,8-9,11-12,15-16H2,1H3
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n/an/a 6.31E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FL...


Bioorg Med Chem Lett 17: 1722-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.076
BindingDB Entry DOI: 10.7270/Q2668FG7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50423244
PNG
(CHEMBL397395)
Show SMILES COc1ccc2nccc(C3CN(C4CCN(Cc5ccc(C)c(C)c5)CC4)C(=O)O3)c2c1
Show InChI InChI=1S/C27H31N3O3/c1-18-4-5-20(14-19(18)2)16-29-12-9-21(10-13-29)30-17-26(33-27(30)31)23-8-11-28-25-7-6-22(32-3)15-24(23)25/h4-8,11,14-15,21,26H,9-10,12-13,16-17H2,1-3H3
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n/an/a 6.31E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of hERG


Bioorg Med Chem Lett 17: 1722-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.076
BindingDB Entry DOI: 10.7270/Q2668FG7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50423245
PNG
(CHEMBL240249)
Show SMILES COc1ccc2nccc(C3CN(CCCN(C)Cc4cc5ccccc5[nH]4)C(=O)O3)c2c1
Show InChI InChI=1S/C26H28N4O3/c1-29(16-19-14-18-6-3-4-7-23(18)28-19)12-5-13-30-17-25(33-26(30)31)21-10-11-27-24-9-8-20(32-2)15-22(21)24/h3-4,6-11,14-15,25,28H,5,12-13,16-17H2,1-2H3
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FL...


Bioorg Med Chem Lett 17: 1722-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.076
BindingDB Entry DOI: 10.7270/Q2668FG7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50423265
PNG
(CHEMBL430012)
Show SMILES COc1ccc2nccc(C3CN(C4CCN(CC4)C(=O)c4ccc(Cl)c(Cl)c4)C(=O)O3)c2c1 |w:10.9|
Show InChI InChI=1S/C25H23Cl2N3O4/c1-33-17-3-5-22-19(13-17)18(6-9-28-22)23-14-30(25(32)34-23)16-7-10-29(11-8-16)24(31)15-2-4-20(26)21(27)12-15/h2-6,9,12-13,16,23H,7-8,10-11,14H2,1H3
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FL...


Bioorg Med Chem Lett 17: 1722-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.076
BindingDB Entry DOI: 10.7270/Q2668FG7
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50448471
PNG
(CHEMBL3126382)
Show SMILES OCc1cc(ccc1O)[C@@H](O)CNCCCCCCOCCCCc1cccc(c1)S(=O)(=O)C1CCCC1 |r|
Show InChI InChI=1S/C30H45NO6S/c32-23-26-21-25(15-16-29(26)33)30(34)22-31-17-6-1-2-7-18-37-19-8-5-10-24-11-9-14-28(20-24)38(35,36)27-12-3-4-13-27/h9,11,14-16,20-21,27,30-34H,1-8,10,12-13,17-19,22-23H2/t30-/m0/s1
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n/an/a 6.40E+3n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 expressed in Escherichia coli


J Med Chem 57: 159-70 (2014)


Article DOI: 10.1021/jm401532g
BindingDB Entry DOI: 10.7270/Q2CC126Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50423264
PNG
(CHEMBL247963)
Show SMILES COc1ccc2nccc(C3CN(C4CCN(CC5CCCCC5)CC4)C(=O)O3)c2c1
Show InChI InChI=1S/C25H33N3O3/c1-30-20-7-8-23-22(15-20)21(9-12-26-23)24-17-28(25(29)31-24)19-10-13-27(14-11-19)16-18-5-3-2-4-6-18/h7-9,12,15,18-19,24H,2-6,10-11,13-14,16-17H2,1H3
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n/an/a 7.94E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FL...


Bioorg Med Chem Lett 17: 1722-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.076
BindingDB Entry DOI: 10.7270/Q2668FG7
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50448471
PNG
(CHEMBL3126382)
Show SMILES OCc1cc(ccc1O)[C@@H](O)CNCCCCCCOCCCCc1cccc(c1)S(=O)(=O)C1CCCC1 |r|
Show InChI InChI=1S/C30H45NO6S/c32-23-26-21-25(15-16-29(26)33)30(34)22-31-17-6-1-2-7-18-37-19-8-5-10-24-11-9-14-28(20-24)38(35,36)27-12-3-4-13-27/h9,11,14-16,20-21,27,30-34H,1-8,10,12-13,17-19,22-23H2/t30-/m0/s1
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GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9 expressed in Escherichia coli


J Med Chem 57: 159-70 (2014)


Article DOI: 10.1021/jm401532g
BindingDB Entry DOI: 10.7270/Q2CC126Q
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50448471
PNG
(CHEMBL3126382)
Show SMILES OCc1cc(ccc1O)[C@@H](O)CNCCCCCCOCCCCc1cccc(c1)S(=O)(=O)C1CCCC1 |r|
Show InChI InChI=1S/C30H45NO6S/c32-23-26-21-25(15-16-29(26)33)30(34)22-31-17-6-1-2-7-18-37-19-8-5-10-24-11-9-14-28(20-24)38(35,36)27-12-3-4-13-27/h9,11,14-16,20-21,27,30-34H,1-8,10,12-13,17-19,22-23H2/t30-/m0/s1
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GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19 expressed in Escherichia coli


J Med Chem 57: 159-70 (2014)


Article DOI: 10.1021/jm401532g
BindingDB Entry DOI: 10.7270/Q2CC126Q
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50423247
PNG
(CHEMBL395423)
Show SMILES COc1ccc2nccc(C3CN(C4CCN(Cc5ccc(cc5)C#N)CC4)C(=O)O3)c2c1
Show InChI InChI=1S/C26H26N4O3/c1-32-21-6-7-24-23(14-21)22(8-11-28-24)25-17-30(26(31)33-25)20-9-12-29(13-10-20)16-19-4-2-18(15-27)3-5-19/h2-8,11,14,20,25H,9-10,12-13,16-17H2,1H3
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n/an/a 1.26E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FL...


Bioorg Med Chem Lett 17: 1722-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.076
BindingDB Entry DOI: 10.7270/Q2668FG7
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50423253
PNG
(CHEMBL247964)
Show SMILES COc1ccc2nccc(C3CN(C4CCN(Cc5ccccc5)CC4)C(=O)O3)c2c1
Show InChI InChI=1S/C25H27N3O3/c1-30-20-7-8-23-22(15-20)21(9-12-26-23)24-17-28(25(29)31-24)19-10-13-27(14-11-19)16-18-5-3-2-4-6-18/h2-9,12,15,19,24H,10-11,13-14,16-17H2,1H3
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CCR8 expressed in RBL cells assessed as inhibition of I-309-induced intracellular calcium mobilization by FL...


Bioorg Med Chem Lett 17: 1722-5 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.076
BindingDB Entry DOI: 10.7270/Q2668FG7
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50448471
PNG
(CHEMBL3126382)
Show SMILES OCc1cc(ccc1O)[C@@H](O)CNCCCCCCOCCCCc1cccc(c1)S(=O)(=O)C1CCCC1 |r|
Show InChI InChI=1S/C30H45NO6S/c32-23-26-21-25(15-16-29(26)33)30(34)22-31-17-6-1-2-7-18-37-19-8-5-10-24-11-9-14-28(20-24)38(35,36)27-12-3-4-13-27/h9,11,14-16,20-21,27,30-34H,1-8,10,12-13,17-19,22-23H2/t30-/m0/s1
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GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 expressed in Escherichia coli


J Med Chem 57: 159-70 (2014)


Article DOI: 10.1021/jm401532g
BindingDB Entry DOI: 10.7270/Q2CC126Q
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM25392
PNG
(4-[1-hydroxy-2-(isopropylamino)ethyl]pyrocatechol;...)
Show SMILES CC(C)NCC(O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3
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n/an/an/an/a 40n/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at human cloned beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-ga...


J Med Chem 52: 2280-8 (2009)


Article DOI: 10.1021/jm801016j
BindingDB Entry DOI: 10.7270/Q2ST7R2P
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50413484
PNG
(CHEMBL475389)
Show SMILES NS(=O)(=O)c1ccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1 |r|
Show InChI InChI=1S/C25H38N2O6S/c26-34(31,32)23-11-8-20(9-12-23)7-3-6-16-33-15-5-2-1-4-14-27-18-25(30)21-10-13-24(29)22(17-21)19-28/h8-13,17,25,27-30H,1-7,14-16,18-19H2,(H2,26,31,32)/t25-/m0/s1
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n/an/an/an/a 1.26E+3n/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-ga...


J Med Chem 52: 2280-8 (2009)


Article DOI: 10.1021/jm801016j
BindingDB Entry DOI: 10.7270/Q2ST7R2P
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50413487
PNG
(CHEMBL516056)
Show SMILES CNS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1 |r|
Show InChI InChI=1S/C26H40N2O6S/c1-27-35(32,33)24-11-8-10-21(17-24)9-4-7-16-34-15-6-3-2-5-14-28-19-26(31)22-12-13-25(30)23(18-22)20-29/h8,10-13,17-18,26-31H,2-7,9,14-16,19-20H2,1H3/t26-/m0/s1
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n/an/an/an/a 794n/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-ga...


J Med Chem 52: 2280-8 (2009)


Article DOI: 10.1021/jm801016j
BindingDB Entry DOI: 10.7270/Q2ST7R2P
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50413488
PNG
(CHEMBL474393)
Show SMILES CN(C)S(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1 |r|
Show InChI InChI=1S/C27H42N2O6S/c1-29(2)36(33,34)25-12-9-11-22(18-25)10-5-8-17-35-16-7-4-3-6-15-28-20-27(32)23-13-14-26(31)24(19-23)21-30/h9,11-14,18-19,27-28,30-32H,3-8,10,15-17,20-21H2,1-2H3/t27-/m0/s1
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n/an/an/an/a 631n/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-ga...


J Med Chem 52: 2280-8 (2009)


Article DOI: 10.1021/jm801016j
BindingDB Entry DOI: 10.7270/Q2ST7R2P
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50413489
PNG
(CHEMBL500782)
Show SMILES OCc1cc(ccc1O)[C@@H](O)CNCCCCCCOCCCCc1cccc(c1)S(=O)(=O)NC1CCCCC1 |r|
Show InChI InChI=1S/C31H48N2O6S/c34-24-27-22-26(16-17-30(27)35)31(36)23-32-18-7-1-2-8-19-39-20-9-6-11-25-12-10-15-29(21-25)40(37,38)33-28-13-4-3-5-14-28/h10,12,15-17,21-22,28,31-36H,1-9,11,13-14,18-20,23-24H2/t31-/m0/s1
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n/an/an/an/a 50n/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-ga...


J Med Chem 52: 2280-8 (2009)


Article DOI: 10.1021/jm801016j
BindingDB Entry DOI: 10.7270/Q2ST7R2P
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50413491
PNG
(CHEMBL456485)
Show SMILES OCc1cc(ccc1O)[C@@H](O)CNCCCCCCOCCCCc1cccc(c1)S(=O)(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C29H44N2O7S/c32-23-26-21-25(11-12-28(26)33)29(34)22-30-13-4-1-2-5-16-37-17-6-3-8-24-9-7-10-27(20-24)39(35,36)31-14-18-38-19-15-31/h7,9-12,20-21,29-30,32-34H,1-6,8,13-19,22-23H2/t29-/m0/s1
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n/an/an/an/a 631n/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-ga...


J Med Chem 52: 2280-8 (2009)


Article DOI: 10.1021/jm801016j
BindingDB Entry DOI: 10.7270/Q2ST7R2P
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50413490
PNG
(CHEMBL506518)
Show SMILES OCc1cc(ccc1O)[C@@H](O)CNCCCCCCOCCCCc1cccc(c1)S(=O)(=O)N1CCCCC1 |r|
Show InChI InChI=1S/C30H46N2O6S/c33-24-27-22-26(14-15-29(27)34)30(35)23-31-16-5-1-2-8-19-38-20-9-4-11-25-12-10-13-28(21-25)39(36,37)32-17-6-3-7-18-32/h10,12-15,21-22,30-31,33-35H,1-9,11,16-20,23-24H2/t30-/m0/s1
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n/an/an/an/a 158n/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-ga...


J Med Chem 52: 2280-8 (2009)


Article DOI: 10.1021/jm801016j
BindingDB Entry DOI: 10.7270/Q2ST7R2P
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM25771
PNG
(1-hydroxy-2-naphthoic acid;4-[1-hydroxy-2-[6-(4-ph...)
Show SMILES OCc1cc(ccc1O)C(O)CNCCCCCCOCCCCc1ccccc1
Show InChI InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2
PDB
MMDB

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n/an/an/an/a 0.251n/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at human cloned beta2 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-ga...


J Med Chem 52: 2280-8 (2009)


Article DOI: 10.1021/jm801016j
BindingDB Entry DOI: 10.7270/Q2ST7R2P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-1 adrenergic receptor


(GUINEA PIG)
BDBM50413484
PNG
(CHEMBL475389)
Show SMILES NS(=O)(=O)c1ccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1 |r|
Show InChI InChI=1S/C25H38N2O6S/c26-34(31,32)23-11-8-20(9-12-23)7-3-6-16-33-15-5-2-1-4-14-27-18-25(30)21-10-13-24(29)22(17-21)19-28/h8-13,17,25,27-30H,1-7,14-16,18-19H2,(H2,26,31,32)/t25-/m0/s1
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n/an/an/an/a 2n/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at beta-1 adrenergic receptor in guinea pig trachea assessed as inhibition of electrical stimulation-induced muscle contraction


J Med Chem 52: 2280-8 (2009)


Article DOI: 10.1021/jm801016j
BindingDB Entry DOI: 10.7270/Q2ST7R2P
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50413485
PNG
(CHEMBL446840 | CHEMBL483200)
Show SMILES NS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1 |r|
Show InChI InChI=1S/C25H38N2O6S/c26-34(31,32)23-10-7-9-20(16-23)8-3-6-15-33-14-5-2-1-4-13-27-18-25(30)21-11-12-24(29)22(17-21)19-28/h7,9-12,16-17,25,27-30H,1-6,8,13-15,18-19H2,(H2,26,31,32)/t25-/m0/s1
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n/an/an/an/a 316n/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-g...


J Med Chem 52: 2280-8 (2009)


Article DOI: 10.1021/jm801016j
BindingDB Entry DOI: 10.7270/Q2ST7R2P
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50413480
PNG
(CHEMBL520313)
Show SMILES NS(=O)(=O)c1ccccc1CCCCOCCCCCCNC[C@H](O)c1ccc(O)c(CO)c1 |r|
Show InChI InChI=1S/C25H38N2O6S/c26-34(31,32)25-11-4-3-9-20(25)10-5-8-16-33-15-7-2-1-6-14-27-18-24(30)21-12-13-23(29)22(17-21)19-28/h3-4,9,11-13,17,24,27-30H,1-2,5-8,10,14-16,18-19H2,(H2,26,31,32)/t24-/m0/s1
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n/an/an/an/a 251n/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-g...


J Med Chem 52: 2280-8 (2009)


Article DOI: 10.1021/jm801016j
BindingDB Entry DOI: 10.7270/Q2ST7R2P
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50413482
PNG
(CHEMBL443435)
Show SMILES NS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(NC=O)c2)c1 |r|
Show InChI InChI=1S/C25H37N3O6S/c26-35(32,33)22-10-7-9-20(16-22)8-3-6-15-34-14-5-2-1-4-13-27-18-25(31)21-11-12-24(30)23(17-21)28-19-29/h7,9-12,16-17,19,25,27,30-31H,1-6,8,13-15,18H2,(H,28,29)(H2,26,32,33)/t25-/m0/s1
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n/an/an/an/a 25n/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-g...


J Med Chem 52: 2280-8 (2009)


Article DOI: 10.1021/jm801016j
BindingDB Entry DOI: 10.7270/Q2ST7R2P
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50413496
PNG
(CHEMBL483407)
Show SMILES NS(=O)(=O)c1cccc(CCCCCCOCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1 |r|
Show InChI InChI=1S/C25H38N2O6S/c26-34(31,32)23-10-7-9-20(16-23)8-3-1-2-5-14-33-15-6-4-13-27-18-25(30)21-11-12-24(29)22(17-21)19-28/h7,9-12,16-17,25,27-30H,1-6,8,13-15,18-19H2,(H2,26,31,32)/t25-/m0/s1
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n/an/an/an/a 7.94E+4n/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-g...


J Med Chem 52: 2280-8 (2009)


Article DOI: 10.1021/jm801016j
BindingDB Entry DOI: 10.7270/Q2ST7R2P
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM25771
PNG
(1-hydroxy-2-naphthoic acid;4-[1-hydroxy-2-[6-(4-ph...)
Show SMILES OCc1cc(ccc1O)C(O)CNCCCCCCOCCCCc1ccccc1
Show InChI InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2
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n/an/an/an/a 1.26E+3n/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-ga...


J Med Chem 52: 2280-8 (2009)


Article DOI: 10.1021/jm801016j
BindingDB Entry DOI: 10.7270/Q2ST7R2P
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50413482
PNG
(CHEMBL443435)
Show SMILES NS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(NC=O)c2)c1 |r|
Show InChI InChI=1S/C25H37N3O6S/c26-35(32,33)22-10-7-9-20(16-22)8-3-6-15-34-14-5-2-1-4-13-27-18-25(31)21-11-12-24(30)23(17-21)28-19-29/h7,9-12,16-17,19,25,27,30-31H,1-6,8,13-15,18H2,(H,28,29)(H2,26,32,33)/t25-/m0/s1
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n/an/an/an/a 200n/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-ga...


J Med Chem 52: 2280-8 (2009)


Article DOI: 10.1021/jm801016j
BindingDB Entry DOI: 10.7270/Q2ST7R2P
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50413485
PNG
(CHEMBL446840 | CHEMBL483200)
Show SMILES NS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1 |r|
Show InChI InChI=1S/C25H38N2O6S/c26-34(31,32)23-10-7-9-20(16-23)8-3-6-15-33-14-5-2-1-4-13-27-18-25(30)21-11-12-24(29)22(17-21)19-28/h7,9-12,16-17,25,27-30H,1-6,8,13-15,18-19H2,(H2,26,31,32)/t25-/m0/s1
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n/an/an/an/a 1.59E+3n/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-ga...


J Med Chem 52: 2280-8 (2009)


Article DOI: 10.1021/jm801016j
BindingDB Entry DOI: 10.7270/Q2ST7R2P
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50413483
PNG
(CHEMBL514032)
Show SMILES CC(C)NS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1 |r|
Show InChI InChI=1S/C28H44N2O6S/c1-22(2)30-37(34,35)26-12-9-11-23(18-26)10-5-8-17-36-16-7-4-3-6-15-29-20-28(33)24-13-14-27(32)25(19-24)21-31/h9,11-14,18-19,22,28-33H,3-8,10,15-17,20-21H2,1-2H3/t28-/m0/s1
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n/an/an/an/a 1.00E+3n/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-g...


J Med Chem 52: 2280-8 (2009)


Article DOI: 10.1021/jm801016j
BindingDB Entry DOI: 10.7270/Q2ST7R2P
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50413496
PNG
(CHEMBL483407)
Show SMILES NS(=O)(=O)c1cccc(CCCCCCOCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1 |r|
Show InChI InChI=1S/C25H38N2O6S/c26-34(31,32)23-10-7-9-20(16-23)8-3-1-2-5-14-33-15-6-4-13-27-18-25(30)21-11-12-24(29)22(17-21)19-28/h7,9-12,16-17,25,27-30H,1-6,8,13-15,18-19H2,(H2,26,31,32)/t25-/m0/s1
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n/an/an/an/a 2.00E+3n/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-ga...


J Med Chem 52: 2280-8 (2009)


Article DOI: 10.1021/jm801016j
BindingDB Entry DOI: 10.7270/Q2ST7R2P
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50413480
PNG
(CHEMBL520313)
Show SMILES NS(=O)(=O)c1ccccc1CCCCOCCCCCCNC[C@H](O)c1ccc(O)c(CO)c1 |r|
Show InChI InChI=1S/C25H38N2O6S/c26-34(31,32)25-11-4-3-9-20(25)10-5-8-16-33-15-7-2-1-6-14-27-18-24(30)21-12-13-23(29)22(17-21)19-28/h3-4,9,11-13,17,24,27-30H,1-2,5-8,10,14-16,18-19H2,(H2,26,31,32)/t24-/m0/s1
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n/an/an/an/a 501n/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation by beta-ga...


J Med Chem 52: 2280-8 (2009)


Article DOI: 10.1021/jm801016j
BindingDB Entry DOI: 10.7270/Q2ST7R2P
More data for this
Ligand-Target Pair
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