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2 similar compounds to monomer 50277530

Compile data set for download or QSAR
Wt: 536.6
BDBM50277534
Wt: 495.6
BDBM50277529

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50277534,50277529   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50277534
PNG
(3-(Cyclohexylamino)-4'-(2-{[(2R)-2-hydroxy-2-pyrid...)
Show SMILES CS(=O)(=O)NC(=O)c1ccc(cc1NC1CCCCC1)-c1ccc(CCNC[C@H](O)c2cccnc2)cc1
Show InChI InChI=1S/C29H36N4O4S/c1-38(36,37)33-29(35)26-14-13-23(18-27(26)32-25-7-3-2-4-8-25)22-11-9-21(10-12-22)15-17-31-20-28(34)24-6-5-16-30-19-24/h5-6,9-14,16,18-19,25,28,31-32,34H,2-4,7-8,15,17,20H2,1H3,(H,33,35)/t28-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay


J Med Chem 52: 3063-72 (2009)


Article DOI: 10.1021/jm9000709
BindingDB Entry DOI: 10.7270/Q2S75G6J
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50277529
PNG
(4'-(2-{[(2R)-2-Hydroxy-2-phenylethyl]amino}ethyl)-...)
Show SMILES CC(C)Nc1cc(ccc1C(=O)NS(C)(=O)=O)-c1ccc(CCNC[C@H](O)c2ccccc2)cc1
Show InChI InChI=1S/C27H33N3O4S/c1-19(2)29-25-17-23(13-14-24(25)27(32)30-35(3,33)34)21-11-9-20(10-12-21)15-16-28-18-26(31)22-7-5-4-6-8-22/h4-14,17,19,26,28-29,31H,15-16,18H2,1-3H3,(H,30,32)/t26-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay


J Med Chem 52: 3063-72 (2009)


Article DOI: 10.1021/jm9000709
BindingDB Entry DOI: 10.7270/Q2S75G6J
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50277529
PNG
(4'-(2-{[(2R)-2-Hydroxy-2-phenylethyl]amino}ethyl)-...)
Show SMILES CC(C)Nc1cc(ccc1C(=O)NS(C)(=O)=O)-c1ccc(CCNC[C@H](O)c2ccccc2)cc1
Show InChI InChI=1S/C27H33N3O4S/c1-19(2)29-25-17-23(13-14-24(25)27(32)30-35(3,33)34)21-11-9-20(10-12-21)15-16-28-18-26(31)22-7-5-4-6-8-22/h4-14,17,19,26,28-29,31H,15-16,18H2,1-3H3,(H,30,32)/t26-/m0/s1
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n/an/an/an/a 0.600n/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay


J Med Chem 52: 3063-72 (2009)


Article DOI: 10.1021/jm9000709
BindingDB Entry DOI: 10.7270/Q2S75G6J
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50277534
PNG
(3-(Cyclohexylamino)-4'-(2-{[(2R)-2-hydroxy-2-pyrid...)
Show SMILES CS(=O)(=O)NC(=O)c1ccc(cc1NC1CCCCC1)-c1ccc(CCNC[C@H](O)c2cccnc2)cc1
Show InChI InChI=1S/C29H36N4O4S/c1-38(36,37)33-29(35)26-14-13-23(18-27(26)32-25-7-3-2-4-8-25)22-11-9-21(10-12-22)15-17-31-20-28(34)24-6-5-16-30-19-24/h5-6,9-14,16,18-19,25,28,31-32,34H,2-4,7-8,15,17,20H2,1H3,(H,33,35)/t28-/m0/s1
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n/an/an/an/a 0.0620n/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay


J Med Chem 52: 3063-72 (2009)


Article DOI: 10.1021/jm9000709
BindingDB Entry DOI: 10.7270/Q2S75G6J
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Canis familiaris)
BDBM50277529
PNG
(4'-(2-{[(2R)-2-Hydroxy-2-phenylethyl]amino}ethyl)-...)
Show SMILES CC(C)Nc1cc(ccc1C(=O)NS(C)(=O)=O)-c1ccc(CCNC[C@H](O)c2ccccc2)cc1
Show InChI InChI=1S/C27H33N3O4S/c1-19(2)29-25-17-23(13-14-24(25)27(32)30-35(3,33)34)21-11-9-20(10-12-21)15-16-28-18-26(31)22-7-5-4-6-8-22/h4-14,17,19,26,28-29,31H,15-16,18H2,1-3H3,(H,30,32)/t26-/m0/s1
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n/an/an/an/a 1.10n/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Agonist activity at dog recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay


J Med Chem 52: 3063-72 (2009)


Article DOI: 10.1021/jm9000709
BindingDB Entry DOI: 10.7270/Q2S75G6J
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50277534
PNG
(3-(Cyclohexylamino)-4'-(2-{[(2R)-2-hydroxy-2-pyrid...)
Show SMILES CS(=O)(=O)NC(=O)c1ccc(cc1NC1CCCCC1)-c1ccc(CCNC[C@H](O)c2cccnc2)cc1
Show InChI InChI=1S/C29H36N4O4S/c1-38(36,37)33-29(35)26-14-13-23(18-27(26)32-25-7-3-2-4-8-25)22-11-9-21(10-12-22)15-17-31-20-28(34)24-6-5-16-30-19-24/h5-6,9-14,16,18-19,25,28,31-32,34H,2-4,7-8,15,17,20H2,1H3,(H,33,35)/t28-/m0/s1
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n/an/an/an/a>1.00E+3n/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay


J Med Chem 52: 3063-72 (2009)


Article DOI: 10.1021/jm9000709
BindingDB Entry DOI: 10.7270/Q2S75G6J
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50277529
PNG
(4'-(2-{[(2R)-2-Hydroxy-2-phenylethyl]amino}ethyl)-...)
Show SMILES CC(C)Nc1cc(ccc1C(=O)NS(C)(=O)=O)-c1ccc(CCNC[C@H](O)c2ccccc2)cc1
Show InChI InChI=1S/C27H33N3O4S/c1-19(2)29-25-17-23(13-14-24(25)27(32)30-35(3,33)34)21-11-9-20(10-12-21)15-16-28-18-26(31)22-7-5-4-6-8-22/h4-14,17,19,26,28-29,31H,15-16,18H2,1-3H3,(H,30,32)/t26-/m0/s1
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n/an/an/an/a 260n/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay


J Med Chem 52: 3063-72 (2009)


Article DOI: 10.1021/jm9000709
BindingDB Entry DOI: 10.7270/Q2S75G6J
More data for this
Ligand-Target Pair