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BDBM50021866 CHEMBL3298326

InChI string: InChI=1S/C33H34N4O4/c1-41-31-14-10-25(18-28(31)23-6-2-22(19-34)3-7-23)36-24-8-4-21(5-9-24)16-17-35-20-30(39)26-11-13-29(38)33-27(26)12-15-32(40)37-33/h2-15,18,30,35-36,38-39H,16-17,19-20,34H2,1H3,(H,37,40)/t30-/m0/s1

SMILES: COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccc(CN)cc1

InChI Key: InChIKey=SKADTYBOPRWKKH-PMERELPUSA-N

Data: 1 KI  4 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 5 hits for monomerid = 50021866   
Target
(Institution)
LigandTarget
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
Adrenergic beta-2 receptor (beta2)


(Homo sapiens (Human))
BDBM50021866
PNG
(CHEMBL3298326)
Show SMILES COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccc(CN)cc1
Show InChI InChI=1S/C33H34N4O4/c1-41-31-14-10-25(18-28(31)23-6-2-22(19-34)3-7-23)36-24-8-4-21(5-9-24)16-17-35-20-30(39)26-11-13-29(38)33-27(26)12-15-32(40)37-33/h2-15,18,30,35-36,38-39H,16-17,19-20,34H2,1H3,(H,37,40)/t30-/m0/s1
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Article
PubMed
1.30n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]dihydroalprenolol from human beta2 adrenergic receptor expressing cell membrane by competition binding assay


Citation and Details
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (human))
BDBM50021866
PNG
(CHEMBL3298326)
Show SMILES COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccc(CN)cc1
Show InChI InChI=1S/C33H34N4O4/c1-41-31-14-10-25(18-28(31)23-6-2-22(19-34)3-7-23)36-24-8-4-21(5-9-24)16-17-35-20-30(39)26-11-13-29(38)33-27(26)12-15-32(40)37-33/h2-15,18,30,35-36,38-39H,16-17,19-20,34H2,1H3,(H,37,40)/t30-/m0/s1
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n/an/an/an/a 10n/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human beta3 adrenergic receptor expressed in cells by cAMP accumulation assay


Citation and Details
More data for this
Ligand-Target Pair
Adrenergic beta-2 receptor (beta2)


(Homo sapiens (Human))
BDBM50021866
PNG
(CHEMBL3298326)
Show SMILES COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccc(CN)cc1
Show InChI InChI=1S/C33H34N4O4/c1-41-31-14-10-25(18-28(31)23-6-2-22(19-34)3-7-23)36-24-8-4-21(5-9-24)16-17-35-20-30(39)26-11-13-29(38)33-27(26)12-15-32(40)37-33/h2-15,18,30,35-36,38-39H,16-17,19-20,34H2,1H3,(H,37,40)/t30-/m0/s1
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n/an/an/an/a 0.100n/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human beta2 adrenergic receptor expressed in cells by cAMP accumulation assay


Citation and Details
More data for this
Ligand-Target Pair
Adrenergic beta-2 receptor (beta2)


(Homo sapiens (Human))
BDBM50021866
PNG
(CHEMBL3298326)
Show SMILES COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccc(CN)cc1
Show InChI InChI=1S/C33H34N4O4/c1-41-31-14-10-25(18-28(31)23-6-2-22(19-34)3-7-23)36-24-8-4-21(5-9-24)16-17-35-20-30(39)26-11-13-29(38)33-27(26)12-15-32(40)37-33/h2-15,18,30,35-36,38-39H,16-17,19-20,34H2,1H3,(H,37,40)/t30-/m0/s1
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PubMed
n/an/an/an/a 0.501n/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human beta2 adrenergic receptor in human BEAS-2B cells by cAMP accumulation assay


Citation and Details
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (human))
BDBM50021866
PNG
(CHEMBL3298326)
Show SMILES COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccc(CN)cc1
Show InChI InChI=1S/C33H34N4O4/c1-41-31-14-10-25(18-28(31)23-6-2-22(19-34)3-7-23)36-24-8-4-21(5-9-24)16-17-35-20-30(39)26-11-13-29(38)33-27(26)12-15-32(40)37-33/h2-15,18,30,35-36,38-39H,16-17,19-20,34H2,1H3,(H,37,40)/t30-/m0/s1
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Article
PubMed
n/an/an/an/a 2.5n/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human beta1 adrenergic receptor expressed in cells by cAMP accumulation assay


Citation and Details
More data for this
Ligand-Target Pair