Found 46 hits Enz. Inhib. hit(s) with all data for entry = 50041964 Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM25771
(1-hydroxy-2-naphthoic acid;4-[1-hydroxy-2-[6-(4-ph...)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
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| Purchase
DrugBank
MCE
KEGG
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
PDB
Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]dihydroalprenolol from beta2-adrenoceptor after 90 mins by liquid scintillation counting |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50419636
(CHEMBL1940815)Show SMILES OCc1cc(ccc1O)C(O)CNCCc1ccc(NCC(O)c2ccccc2)cc1 Show InChI InChI=1S/C25H30N2O4/c28-17-21-14-20(8-11-23(21)29)24(30)15-26-13-12-18-6-9-22(10-7-18)27-16-25(31)19-4-2-1-3-5-19/h1-11,14,24-31H,12-13,15-17H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 40 | n/a | n/a | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]dihydroalprenolol from beta2-adrenoceptor after 90 mins by liquid scintillation counting |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50419658
(CHEMBL1940812)Show SMILES OCc1cc(ccc1O)C(O)CNCCc1ccc(NCC(O)c2ccc(O)c(CO)c2)cc1 Show InChI InChI=1S/C26H32N2O6/c29-15-20-11-18(3-7-23(20)31)25(33)13-27-10-9-17-1-5-22(6-2-17)28-14-26(34)19-4-8-24(32)21(12-19)16-30/h1-8,11-12,25-34H,9-10,13-16H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 251 | n/a | n/a | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]dihydroalprenolol from beta2-adrenoceptor after 90 mins by liquid scintillation counting |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50419635
(CHEMBL1940814)Show InChI InChI=1S/C24H28N2O2/c27-23(20-7-3-1-4-8-20)17-25-16-15-19-11-13-22(14-12-19)26-18-24(28)21-9-5-2-6-10-21/h1-14,23-28H,15-18H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 251 | n/a | n/a | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]dihydroalprenolol from beta2-adrenoceptor after 90 mins by liquid scintillation counting |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM25769
(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxym...)Show InChI InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
PDB
Article
PubMed
| n/a | n/a | 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]dihydroalprenolol from beta2-adrenoceptor after 90 mins by liquid scintillation counting |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50419634
(CHEMBL1940813)Show SMILES OCc1cc(ccc1O)C(O)CNCc1ccc(NCC(O)c2ccc(O)c(CO)c2)cc1 Show InChI InChI=1S/C25H30N2O6/c28-14-19-9-17(3-7-22(19)30)24(32)12-26-11-16-1-5-21(6-2-16)27-13-25(33)18-4-8-23(31)20(10-18)15-29/h1-10,24-33H,11-15H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]dihydroalprenolol from beta2-adrenoceptor after 90 mins by liquid scintillation counting |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50419630
(CHEMBL1940686)Show SMILES OCc1cc(ccc1O)C(O)CN[C@H]1CC[C@@H](CC1)NCC(O)c1ccc(O)c(CO)c1 |r,wU:13.13,wD:16.20,(24.71,-8.34,;23.38,-9.12,;23.39,-10.66,;22.07,-11.44,;22.08,-12.97,;23.41,-13.74,;24.74,-12.97,;24.74,-11.43,;26.07,-10.65,;20.75,-13.75,;20.75,-15.29,;19.41,-12.98,;18.08,-13.76,;16.74,-12.99,;15.41,-13.76,;14.08,-12.99,;14.07,-11.45,;15.41,-10.67,;16.74,-11.44,;12.73,-10.69,;11.4,-11.46,;10.07,-10.7,;10.06,-9.16,;8.74,-11.47,;7.4,-10.71,;6.07,-11.48,;6.07,-13.02,;4.74,-13.79,;7.4,-13.8,;7.4,-15.34,;6.07,-16.1,;8.74,-13.02,)| Show InChI InChI=1S/C24H34N2O6/c27-13-17-9-15(1-7-21(17)29)23(31)11-25-19-3-5-20(6-4-19)26-12-24(32)16-2-8-22(30)18(10-16)14-28/h1-2,7-10,19-20,23-32H,3-6,11-14H2/t19-,20-,23?,24? | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.01E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]dihydroalprenolol from beta2-adrenoceptor after 90 mins by liquid scintillation counting |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50419628
(CHEMBL1940683)Show SMILES OCc1cc(ccc1O)C(O)CNCCCCCCNCC(O)c1ccc(O)c(CO)c1 Show InChI InChI=1S/C24H36N2O6/c27-15-19-11-17(5-7-21(19)29)23(31)13-25-9-3-1-2-4-10-26-14-24(32)18-6-8-22(30)20(12-18)16-28/h5-8,11-12,23-32H,1-4,9-10,13-16H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7.94E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]dihydroalprenolol from beta2-adrenoceptor after 90 mins by liquid scintillation counting |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50419631
(CHEMBL1940808)Show SMILES OCc1cc(ccc1O)C(O)CNCC1CCCC(CNCC(O)c2ccc(O)c(CO)c2)C1 Show InChI InChI=1S/C26H38N2O6/c29-15-21-9-19(4-6-23(21)31)25(33)13-27-11-17-2-1-3-18(8-17)12-28-14-26(34)20-5-7-24(32)22(10-20)16-30/h4-7,9-10,17-18,25-34H,1-3,8,11-16H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]dihydroalprenolol from beta2-adrenoceptor after 90 mins by liquid scintillation counting |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50419627
(CHEMBL1940682)Show SMILES OCc1cc(ccc1O)C(O)CNCCCCNCC(O)c1ccc(O)c(CO)c1 Show InChI InChI=1S/C22H32N2O6/c25-13-17-9-15(3-5-19(17)27)21(29)11-23-7-1-2-8-24-12-22(30)16-4-6-20(28)18(10-16)14-26/h3-6,9-10,21-30H,1-2,7-8,11-14H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]dihydroalprenolol from beta2-adrenoceptor after 90 mins by liquid scintillation counting |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50419629
(CHEMBL1940685)Show SMILES OCc1cc(ccc1O)C(O)CNC1CCC(CC2CCC(CC2)NCC(O)c2ccc(O)c(CO)c2)CC1 |(.62,-15.28,;-.71,-14.51,;-.7,-12.97,;-2.02,-12.19,;-2.01,-10.66,;-.68,-9.89,;.65,-10.66,;.65,-12.2,;1.98,-12.98,;-3.35,-9.88,;-3.34,-8.34,;-4.68,-10.65,;-6.01,-9.87,;-7.35,-10.64,;-7.36,-12.18,;-8.69,-12.94,;-10.01,-12.16,;-11.35,-12.93,;-12.69,-12.16,;-14.02,-12.93,;-15.35,-12.17,;-15.35,-10.63,;-14.03,-9.85,;-12.69,-10.62,;-16.69,-9.86,;-18.02,-10.64,;-19.36,-9.87,;-19.37,-8.33,;-20.69,-10.65,;-22.03,-9.88,;-23.36,-10.66,;-23.36,-12.2,;-24.7,-12.97,;-22.03,-12.97,;-22.03,-14.51,;-23.36,-15.28,;-20.7,-12.2,;-10.02,-10.63,;-8.68,-9.86,)| Show InChI InChI=1S/C31H46N2O6/c34-18-24-14-22(5-11-28(24)36)30(38)16-32-26-7-1-20(2-8-26)13-21-3-9-27(10-4-21)33-17-31(39)23-6-12-29(37)25(15-23)19-35/h5-6,11-12,14-15,20-21,26-27,30-39H,1-4,7-10,13,16-19H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]dihydroalprenolol from beta2-adrenoceptor after 90 mins by liquid scintillation counting |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50419632
(CHEMBL1940810)Show SMILES OCc1cc(ccc1O)C(O)CNCc1cccc(CNCC(O)c2ccc(O)c(CO)c2)c1 Show InChI InChI=1S/C26H32N2O6/c29-15-21-9-19(4-6-23(21)31)25(33)13-27-11-17-2-1-3-18(8-17)12-28-14-26(34)20-5-7-24(32)22(10-20)16-30/h1-10,25-34H,11-16H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]dihydroalprenolol from beta2-adrenoceptor after 90 mins by liquid scintillation counting |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50419655
(CHEMBL1940809)Show SMILES OCc1cc(ccc1O)C(O)CNCc1ccc(CNCC(O)c2ccc(O)c(CO)c2)cc1 Show InChI InChI=1S/C26H32N2O6/c29-15-21-9-19(5-7-23(21)31)25(33)13-27-11-17-1-2-18(4-3-17)12-28-14-26(34)20-6-8-24(32)22(10-20)16-30/h1-10,25-34H,11-16H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.01E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]dihydroalprenolol from beta2-adrenoceptor after 90 mins by liquid scintillation counting |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50419633
(CHEMBL1940811)Show SMILES OCc1cc(ccc1O)C(O)CNCCc1ccc(CCNCC(O)c2ccc(O)c(CO)c2)cc1 Show InChI InChI=1S/C28H36N2O6/c31-17-23-13-21(5-7-25(23)33)27(35)15-29-11-9-19-1-2-20(4-3-19)10-12-30-16-28(36)22-6-8-26(34)24(14-22)18-32/h1-8,13-14,27-36H,9-12,15-18H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]dihydroalprenolol from beta2-adrenoceptor after 90 mins by liquid scintillation counting |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50419657
(CHEMBL1940684)Show SMILES CC(C)(CNCC(O)c1ccc(O)c(CO)c1)CNCC(O)c1ccc(O)c(CO)c1 Show InChI InChI=1S/C23H34N2O6/c1-23(2,13-24-9-21(30)15-3-5-19(28)17(7-15)11-26)14-25-10-22(31)16-4-6-20(29)18(8-16)12-27/h3-8,21-22,24-31H,9-14H2,1-2H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.51E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]dihydroalprenolol from beta2-adrenoceptor after 90 mins by liquid scintillation counting |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50419652
(MILVETEROL)Show SMILES O[C@@H](CNCCc1ccc(NC[C@H](O)c2ccccc2)cc1)c1ccc(O)c(NC=O)c1 |r| Show InChI InChI=1S/C25H29N3O4/c29-17-28-22-14-20(8-11-23(22)30)24(31)15-26-13-12-18-6-9-21(10-7-18)27-16-25(32)19-4-2-1-3-5-19/h1-11,14,17,24-27,30-32H,12-13,15-16H2,(H,28,29)/t24-,25-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 0.0631 | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50419654
(CHEMBL1940834)Show SMILES Nc1c(Cl)cc(cc1Cl)[C@@H](O)CNCCc1ccc(NC[C@H](O)c2ccccc2)cc1 |r| Show InChI InChI=1S/C24H27Cl2N3O2/c25-20-12-18(13-21(26)24(20)27)22(30)14-28-11-10-16-6-8-19(9-7-16)29-15-23(31)17-4-2-1-3-5-17/h1-9,12-13,22-23,28-31H,10-11,14-15,27H2/t22-,23-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 0.398 | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50419653
(CHEMBL1940833)Show SMILES O[C@@H](CNc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)c1ccccc1 |r| Show InChI InChI=1S/C27H29N3O4/c31-23-12-10-21(22-11-13-26(34)30-27(22)23)25(33)16-28-15-14-18-6-8-20(9-7-18)29-17-24(32)19-4-2-1-3-5-19/h1-13,24-25,28-29,31-33H,14-17H2,(H,30,34)/t24-,25-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 0.126 | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50419637
(CHEMBL1940816)Show SMILES OCc1cc(ccc1O)C(O)CNCCc1ccc(OCC(O)c2ccccc2)cc1 Show InChI InChI=1S/C25H29NO5/c27-16-21-14-20(8-11-23(21)28)24(29)15-26-13-12-18-6-9-22(10-7-18)31-17-25(30)19-4-2-1-3-5-19/h1-11,14,24-30H,12-13,15-17H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 0.398 | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50419636
(CHEMBL1940815)Show SMILES OCc1cc(ccc1O)C(O)CNCCc1ccc(NCC(O)c2ccccc2)cc1 Show InChI InChI=1S/C25H30N2O4/c28-17-21-14-20(8-11-23(21)29)24(30)15-26-13-12-18-6-9-22(10-7-18)27-16-25(31)19-4-2-1-3-5-19/h1-11,14,24-31H,12-13,15-17H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 0.316 | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50419639
(CHEMBL1940818)Show SMILES CN(CC(O)c1ccccc1)c1ccc(CCNCC(O)c2ccc(O)c(CO)c2)cc1 Show InChI InChI=1S/C26H32N2O4/c1-28(17-26(32)20-5-3-2-4-6-20)23-10-7-19(8-11-23)13-14-27-16-25(31)21-9-12-24(30)22(15-21)18-29/h2-12,15,25-27,29-32H,13-14,16-18H2,1H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 2 | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50419641
(CHEMBL1940820)Show SMILES OCc1cc(ccc1O)C(O)CNCCc1ccc(NCC(O)c2ccc(Cl)cc2)cc1 Show InChI InChI=1S/C25H29ClN2O4/c26-21-6-3-18(4-7-21)25(32)15-28-22-8-1-17(2-9-22)11-12-27-14-24(31)19-5-10-23(30)20(13-19)16-29/h1-10,13,24-25,27-32H,11-12,14-16H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.60 | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50419653
(CHEMBL1940833)Show SMILES O[C@@H](CNc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)c1ccccc1 |r| Show InChI InChI=1S/C27H29N3O4/c31-23-12-10-21(22-11-13-26(34)30-27(22)23)25(33)16-28-15-14-18-6-8-20(9-7-18)29-17-24(32)19-4-2-1-3-5-19/h1-13,24-25,28-29,31-33H,14-17H2,(H,30,34)/t24-,25-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.30 | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at beta2-adrenoceptor endogenously expressed in human BEAS-2B cells assessed as cAMP accumulation by homogeneous radioimmunoassay |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50419640
(CHEMBL1940819)Show SMILES OCc1cc(ccc1O)C(O)CNC1Cc2ccc(NCC(O)c3ccccc3)cc2C1 Show InChI InChI=1S/C26H30N2O4/c29-16-21-10-19(7-9-24(21)30)26(32)15-28-23-11-18-6-8-22(12-20(18)13-23)27-14-25(31)17-4-2-1-3-5-17/h1-10,12,23,25-32H,11,13-16H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 5 | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50419642
(CHEMBL1940821)Show SMILES OCc1cc(ccc1O)C(O)CNCCc1ccc(NCC(O)c2ccc(F)cc2)cc1 Show InChI InChI=1S/C25H29FN2O4/c26-21-6-3-18(4-7-21)25(32)15-28-22-8-1-17(2-9-22)11-12-27-14-24(31)19-5-10-23(30)20(13-19)16-29/h1-10,13,24-25,27-32H,11-12,14-16H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 2 | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50419652
(MILVETEROL)Show SMILES O[C@@H](CNCCc1ccc(NC[C@H](O)c2ccccc2)cc1)c1ccc(O)c(NC=O)c1 |r| Show InChI InChI=1S/C25H29N3O4/c29-17-28-22-14-20(8-11-23(22)30)24(31)15-26-13-12-18-6-9-21(10-7-18)27-16-25(32)19-4-2-1-3-5-19/h1-11,14,17,24-27,30-32H,12-13,15-16H2,(H,28,29)/t24-,25-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 0.501 | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at beta2-adrenoceptor endogenously expressed in human BEAS-2B cells assessed as cAMP accumulation by homogeneous radioimmunoassay |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | |
Beta-1 adrenergic receptor
(Homo sapiens (Human)) | BDBM25771
(1-hydroxy-2-naphthoic acid;4-[1-hydroxy-2-[6-(4-ph...)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
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
KEGG
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 251 | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at recombinant human beta1-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | |
Beta-1 adrenergic receptor
(Homo sapiens (Human)) | BDBM50419650
(CHEMBL1940830)Show SMILES OCc1cc(ccc1O)[C@@H](O)CNCCc1ccc(NC[C@H](O)c2ccccc2)cc1 |r| Show InChI InChI=1S/C25H30N2O4/c28-17-21-14-20(8-11-23(21)29)24(30)15-26-13-12-18-6-9-22(10-7-18)27-16-25(31)19-4-2-1-3-5-19/h1-11,14,24-31H,12-13,15-17H2/t24-,25-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 251 | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at recombinant human beta1-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | |
Beta-1 adrenergic receptor
(Homo sapiens (Human)) | BDBM50419651
(CHEMBL1940831)Show SMILES OCc1cc(ccc1O)[C@@H](O)CNCCc1ccc(NC[C@@H](O)c2ccccc2)cc1 |r| Show InChI InChI=1S/C25H30N2O4/c28-17-21-14-20(8-11-23(21)29)24(30)15-26-13-12-18-6-9-22(10-7-18)27-16-25(31)19-4-2-1-3-5-19/h1-11,14,24-31H,12-13,15-17H2/t24-,25+/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 251 | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at recombinant human beta1-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | |
Beta-1 adrenergic receptor
(Homo sapiens (Human)) | BDBM50419652
(MILVETEROL)Show SMILES O[C@@H](CNCCc1ccc(NC[C@H](O)c2ccccc2)cc1)c1ccc(O)c(NC=O)c1 |r| Show InChI InChI=1S/C25H29N3O4/c29-17-28-22-14-20(8-11-23(22)30)24(31)15-26-13-12-18-6-9-21(10-7-18)27-16-25(32)19-4-2-1-3-5-19/h1-11,14,17,24-27,30-32H,12-13,15-16H2,(H,28,29)/t24-,25-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 25 | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at recombinant human beta1-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM25771
(1-hydroxy-2-naphthoic acid;4-[1-hydroxy-2-[6-(4-ph...)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
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
KEGG
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 0.501 | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at beta2-adrenoceptor endogenously expressed in human BEAS-2B cells assessed as cAMP accumulation by homogeneous radioimmunoassay |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM25771
(1-hydroxy-2-naphthoic acid;4-[1-hydroxy-2-[6-(4-ph...)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
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
KEGG
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 0.316 | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50419650
(CHEMBL1940830)Show SMILES OCc1cc(ccc1O)[C@@H](O)CNCCc1ccc(NC[C@H](O)c2ccccc2)cc1 |r| Show InChI InChI=1S/C25H30N2O4/c28-17-21-14-20(8-11-23(21)29)24(30)15-26-13-12-18-6-9-22(10-7-18)27-16-25(31)19-4-2-1-3-5-19/h1-11,14,24-31H,12-13,15-17H2/t24-,25-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 0.100 | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50419651
(CHEMBL1940831)Show SMILES OCc1cc(ccc1O)[C@@H](O)CNCCc1ccc(NC[C@@H](O)c2ccccc2)cc1 |r| Show InChI InChI=1S/C25H30N2O4/c28-17-21-14-20(8-11-23(21)29)24(30)15-26-13-12-18-6-9-22(10-7-18)27-16-25(31)19-4-2-1-3-5-19/h1-11,14,24-31H,12-13,15-17H2/t24-,25+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 0.316 | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50419648
(CHEMBL1940828)Show SMILES OCc1cc(ccc1O)C(O)CNCCc1ccc(NCC(O)c2ccc(cc2)-c2ccccc2)cc1 Show InChI InChI=1S/C31H34N2O4/c34-21-27-18-26(12-15-29(27)35)30(36)19-32-17-16-22-6-13-28(14-7-22)33-20-31(37)25-10-8-24(9-11-25)23-4-2-1-3-5-23/h1-15,18,30-37H,16-17,19-21H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 40 | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50419649
(CHEMBL1940829)Show SMILES OCc1cc(ccc1O)C(O)CNCCc1ccc(NCC(O)c2ccc3ccccc3c2)cc1 Show InChI InChI=1S/C29H32N2O4/c32-19-25-16-24(9-12-27(25)33)28(34)17-30-14-13-20-5-10-26(11-6-20)31-18-29(35)23-8-7-21-3-1-2-4-22(21)15-23/h1-12,15-16,28-35H,13-14,17-19H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 50 | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50419646
(CHEMBL1940826)Show SMILES CC(C)(C)c1ccc(cc1)C(O)CNc1ccc(CCNCC(O)c2ccc(O)c(CO)c2)cc1 Show InChI InChI=1S/C29H38N2O4/c1-29(2,3)24-9-6-21(7-10-24)28(35)18-31-25-11-4-20(5-12-25)14-15-30-17-27(34)22-8-13-26(33)23(16-22)19-32/h4-13,16,27-28,30-35H,14-15,17-19H2,1-3H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 50 | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM25769
(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxym...)Show InChI InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 25 | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50419647
(CHEMBL1940827)Show SMILES CC(C)CCc1ccc(cc1)C(O)CNc1ccc(CCNCC(O)c2ccc(O)c(CO)c2)cc1 Show InChI InChI=1S/C30H40N2O4/c1-21(2)3-4-22-5-9-24(10-6-22)30(36)19-32-27-12-7-23(8-13-27)15-16-31-18-29(35)25-11-14-28(34)26(17-25)20-33/h5-14,17,21,29-36H,3-4,15-16,18-20H2,1-2H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 63 | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50419645
(CHEMBL1940824)Show SMILES OCc1cc(ccc1O)C(O)CNCCc1ccc(NCC(O)c2ccc(O)cc2)cc1 Show InChI InChI=1S/C25H30N2O5/c28-16-20-13-19(5-10-23(20)30)24(31)14-26-12-11-17-1-6-21(7-2-17)27-15-25(32)18-3-8-22(29)9-4-18/h1-10,13,24-32H,11-12,14-16H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 7.90 | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50419656
(CHEMBL1940825)Show SMILES Cc1ccc(cc1)C(O)CNc1ccc(CCNCC(O)c2ccc(O)c(CO)c2)cc1 Show InChI InChI=1S/C26H32N2O4/c1-18-2-6-20(7-3-18)26(32)16-28-23-9-4-19(5-10-23)12-13-27-15-25(31)21-8-11-24(30)22(14-21)17-29/h2-11,14,25-32H,12-13,15-17H2,1H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 2.5 | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50419651
(CHEMBL1940831)Show SMILES OCc1cc(ccc1O)[C@@H](O)CNCCc1ccc(NC[C@@H](O)c2ccccc2)cc1 |r| Show InChI InChI=1S/C25H30N2O4/c28-17-21-14-20(8-11-23(21)29)24(30)15-26-13-12-18-6-9-22(10-7-18)27-16-25(31)19-4-2-1-3-5-19/h1-11,14,24-31H,12-13,15-17H2/t24-,25+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 4 | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at beta2-adrenoceptor endogenously expressed in human BEAS-2B cells assessed as cAMP accumulation by homogeneous radioimmunoassay |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50419643
(CHEMBL1940822)Show SMILES COc1ccc(C(O)CNc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)c(OC)c1 Show InChI InChI=1S/C27H34N2O6/c1-34-22-8-9-23(27(14-22)35-2)26(33)16-29-21-6-3-18(4-7-21)11-12-28-15-25(32)19-5-10-24(31)20(13-19)17-30/h3-10,13-14,25-26,28-33H,11-12,15-17H2,1-2H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 40 | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50419650
(CHEMBL1940830)Show SMILES OCc1cc(ccc1O)[C@@H](O)CNCCc1ccc(NC[C@H](O)c2ccccc2)cc1 |r| Show InChI InChI=1S/C25H30N2O4/c28-17-21-14-20(8-11-23(21)29)24(30)15-26-13-12-18-6-9-22(10-7-18)27-16-25(31)19-4-2-1-3-5-19/h1-11,14,24-31H,12-13,15-17H2/t24-,25-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.30 | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at beta2-adrenoceptor endogenously expressed in human BEAS-2B cells assessed as cAMP accumulation by homogeneous radioimmunoassay |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50419638
(CHEMBL1940817)Show SMILES CC(C)(Cc1ccc(NCC(O)c2ccccc2)cc1)NCC(O)c1ccc(O)c(CO)c1 Show InChI InChI=1S/C27H34N2O4/c1-27(2,29-17-26(33)21-10-13-24(31)22(14-21)18-30)15-19-8-11-23(12-9-19)28-16-25(32)20-6-4-3-5-7-20/h3-14,25-26,28-33H,15-18H2,1-2H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 0.316 | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | |
Beta-2 adrenergic receptor
(Homo sapiens (Human)) | BDBM50419644
(CHEMBL1940823)Show SMILES COc1ccc(OC)c(c1)C(O)CNc1ccc(CCNCC(O)c2ccc(O)c(CO)c2)cc1 Show InChI InChI=1S/C27H34N2O6/c1-34-22-8-10-27(35-2)23(14-22)26(33)16-29-21-6-3-18(4-7-21)11-12-28-15-25(32)19-5-9-24(31)20(13-19)17-30/h3-10,13-14,25-26,28-33H,11-12,15-17H2,1-2H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 6.30 | n/a | n/a | n/a | n/a |
Theravance, Inc.
Curated by ChEMBL
| Assay Description
Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay |
Bioorg Med Chem Lett 22: 1213-8 (2012)
Article DOI: 10.1016/j.bmcl.2011.11.072
BindingDB Entry DOI: 10.7270/Q2QN681Q |
More data for this
Ligand-Target Pair | |
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