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BDBM50328292 4-(2-hydroxy-3-(1-(5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-4-yl)piperidin-4-ylamino)propoxy)-2-(hydroxymethyl)phenol::CHEMBL1258143

SMILES: OCc1cc(OCC(O)CNC2CCN(CC2)c2ncnc3scc(-c4cccs4)c23)ccc1O

InChI Key: InChIKey=JAWXHDKXUFJTPJ-UHFFFAOYSA-N

Data: 3 KI  1 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50328292   
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))
BDBM50328292
PNG
(4-(2-hydroxy-3-(1-(5-(thiophen-2-yl)thieno[2,3-d]p...)
Show SMILES OCc1cc(OCC(O)CNC2CCN(CC2)c2ncnc3scc(-c4cccs4)c23)ccc1O
Show InChI InChI=1S/C25H28N4O4S2/c30-12-16-10-19(3-4-21(16)32)33-13-18(31)11-26-17-5-7-29(8-6-17)24-23-20(22-2-1-9-34-22)14-35-25(23)28-15-27-24/h1-4,9-10,14-15,17-18,26,30-32H,5-8,11-13H2
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20n/an/an/an/an/an/an/an/a



4SC AG

Curated by ChEMBL


Assay Description
Displacement of [125I]-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6108-15 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.039
BindingDB Entry DOI: 10.7270/Q2WM1DNR
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50328292
PNG
(4-(2-hydroxy-3-(1-(5-(thiophen-2-yl)thieno[2,3-d]p...)
Show SMILES OCc1cc(OCC(O)CNC2CCN(CC2)c2ncnc3scc(-c4cccs4)c23)ccc1O
Show InChI InChI=1S/C25H28N4O4S2/c30-12-16-10-19(3-4-21(16)32)33-13-18(31)11-26-17-5-7-29(8-6-17)24-23-20(22-2-1-9-34-22)14-35-25(23)28-15-27-24/h1-4,9-10,14-15,17-18,26,30-32H,5-8,11-13H2
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62n/an/an/an/an/an/an/an/a



4SC AG

Curated by ChEMBL


Assay Description
Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6108-15 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.039
BindingDB Entry DOI: 10.7270/Q2WM1DNR
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50328292
PNG
(4-(2-hydroxy-3-(1-(5-(thiophen-2-yl)thieno[2,3-d]p...)
Show SMILES OCc1cc(OCC(O)CNC2CCN(CC2)c2ncnc3scc(-c4cccs4)c23)ccc1O
Show InChI InChI=1S/C25H28N4O4S2/c30-12-16-10-19(3-4-21(16)32)33-13-18(31)11-26-17-5-7-29(8-6-17)24-23-20(22-2-1-9-34-22)14-35-25(23)28-15-27-24/h1-4,9-10,14-15,17-18,26,30-32H,5-8,11-13H2
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1.05E+3n/an/an/an/an/an/an/an/a



4SC AG

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as cyclic AMP formation by HTRF assay


Bioorg Med Chem Lett 20: 6108-15 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.039
BindingDB Entry DOI: 10.7270/Q2WM1DNR
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50328292
PNG
(4-(2-hydroxy-3-(1-(5-(thiophen-2-yl)thieno[2,3-d]p...)
Show SMILES OCc1cc(OCC(O)CNC2CCN(CC2)c2ncnc3scc(-c4cccs4)c23)ccc1O
Show InChI InChI=1S/C25H28N4O4S2/c30-12-16-10-19(3-4-21(16)32)33-13-18(31)11-26-17-5-7-29(8-6-17)24-23-20(22-2-1-9-34-22)14-35-25(23)28-15-27-24/h1-4,9-10,14-15,17-18,26,30-32H,5-8,11-13H2
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n/an/an/an/a 0.5n/an/an/an/a



4SC AG

Curated by ChEMBL


Assay Description
Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6108-15 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.039
BindingDB Entry DOI: 10.7270/Q2WM1DNR
More data for this
Ligand-Target Pair