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BDBM103741 US8551978, I-5::US8816088, I-5::US9394275, I-5::US9572802, Compound I-5::US9682957, I-5

SMILES: CN(CCCC(=O)Nc1cc(C)c(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1

InChI Key: InChIKey=JVAHJOWFOOWVCB-RWYGWLOXSA-N

Data: 5 KI  2 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 7 hits for monomerid = 103741   
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
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM103741
PNG
(US8551978, I-5 | US8816088, I-5 | US9394275, I-5 |...)
Show SMILES CN(CCCC(=O)Nc1cc(C)c(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1S/C46H54N6O7/c1-30-27-39(31(2)26-33(30)28-47-29-41(54)36-15-17-40(53)45-37(36)16-18-43(56)50-45)48-42(55)14-9-22-51(3)44(57)21-25-52-23-19-34(20-24-52)59-46(58)49-38-13-8-7-12-35(38)32-10-5-4-6-11-32/h4-8,10-13,15-18,26-27,34,41,47,53-54H,9,14,19-25,28-29H2,1-3H3,(H,48,55)(H,49,58)(H,50,56)/t41-/m0/s1
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US Patent
0.100n/an/an/an/an/an/an/an/a



Theravance, Inc.

US Patent


Assay Description
Radioligand binding assay using muscarinic receptors.


US Patent US8551978 (2013)


BindingDB Entry DOI: 10.7270/Q2Q81BPC
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM103741
PNG
(US8551978, I-5 | US8816088, I-5 | US9394275, I-5 |...)
Show SMILES CN(CCCC(=O)Nc1cc(C)c(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1S/C46H54N6O7/c1-30-27-39(31(2)26-33(30)28-47-29-41(54)36-15-17-40(53)45-37(36)16-18-43(56)50-45)48-42(55)14-9-22-51(3)44(57)21-25-52-23-19-34(20-24-52)59-46(58)49-38-13-8-7-12-35(38)32-10-5-4-6-11-32/h4-8,10-13,15-18,26-27,34,41,47,53-54H,9,14,19-25,28-29H2,1-3H3,(H,48,55)(H,49,58)(H,50,56)/t41-/m0/s1
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US Patent
0.100n/an/an/an/an/an/an/an/a



Theravance Respiratory Company, LLC

US Patent


Assay Description
Radioligand binding assays for cloned muscarinic receptors were performed in 96-well microtiter plates in a total assay volume of 100 uL. CHO cell me...


US Patent US8816088 (2014)


BindingDB Entry DOI: 10.7270/Q2TQ6068
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM103741
PNG
(US8551978, I-5 | US8816088, I-5 | US9394275, I-5 |...)
Show SMILES CN(CCCC(=O)Nc1cc(C)c(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1S/C46H54N6O7/c1-30-27-39(31(2)26-33(30)28-47-29-41(54)36-15-17-40(53)45-37(36)16-18-43(56)50-45)48-42(55)14-9-22-51(3)44(57)21-25-52-23-19-34(20-24-52)59-46(58)49-38-13-8-7-12-35(38)32-10-5-4-6-11-32/h4-8,10-13,15-18,26-27,34,41,47,53-54H,9,14,19-25,28-29H2,1-3H3,(H,48,55)(H,49,58)(H,50,56)/t41-/m0/s1
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US Patent
0.100 -14.2n/an/an/an/an/an/a37



Theravance Respiratory Company, LLC

US Patent


Assay Description
Displacement assays for determination of Ki values of test compounds were performed with [3H]-NMS at 1 nM and eleven different test compound concentr...


US Patent US9394275 (2016)


BindingDB Entry DOI: 10.7270/Q2NS0SS8
More data for this
Ligand-Target Pair
hm31


(Homo sapiens (Human))
BDBM103741
PNG
(US8551978, I-5 | US8816088, I-5 | US9394275, I-5 |...)
Show SMILES CN(CCCC(=O)Nc1cc(C)c(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1S/C46H54N6O7/c1-30-27-39(31(2)26-33(30)28-47-29-41(54)36-15-17-40(53)45-37(36)16-18-43(56)50-45)48-42(55)14-9-22-51(3)44(57)21-25-52-23-19-34(20-24-52)59-46(58)49-38-13-8-7-12-35(38)32-10-5-4-6-11-32/h4-8,10-13,15-18,26-27,34,41,47,53-54H,9,14,19-25,28-29H2,1-3H3,(H,48,55)(H,49,58)(H,50,56)/t41-/m0/s1
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US Patent
0.100n/an/an/an/an/an/an/an/a



Theravance Respiratory Company LLC

US Patent


Assay Description
compounds were performed with [3H]NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a con...


US Patent US9572802 (2017)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM103741
PNG
(US8551978, I-5 | US8816088, I-5 | US9394275, I-5 |...)
Show SMILES CN(CCCC(=O)Nc1cc(C)c(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1S/C46H54N6O7/c1-30-27-39(31(2)26-33(30)28-47-29-41(54)36-15-17-40(53)45-37(36)16-18-43(56)50-45)48-42(55)14-9-22-51(3)44(57)21-25-52-23-19-34(20-24-52)59-46(58)49-38-13-8-7-12-35(38)32-10-5-4-6-11-32/h4-8,10-13,15-18,26-27,34,41,47,53-54H,9,14,19-25,28-29H2,1-3H3,(H,48,55)(H,49,58)(H,50,56)/t41-/m0/s1
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US Patent
0.100n/an/an/an/an/an/an/an/a



Theravance Respiratory Company, LLC

US Patent


Assay Description
Radioligand binding assays for cloned muscarinic receptors were performed in 96-well microtiter plates in a total assay volume of 100 μL. CHO ce...


US Patent US9682957 (2017)


BindingDB Entry DOI: 10.7270/Q23776WR
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM103741
PNG
(US8551978, I-5 | US8816088, I-5 | US9394275, I-5 |...)
Show SMILES CN(CCCC(=O)Nc1cc(C)c(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1S/C46H54N6O7/c1-30-27-39(31(2)26-33(30)28-47-29-41(54)36-15-17-40(53)45-37(36)16-18-43(56)50-45)48-42(55)14-9-22-51(3)44(57)21-25-52-23-19-34(20-24-52)59-46(58)49-38-13-8-7-12-35(38)32-10-5-4-6-11-32/h4-8,10-13,15-18,26-27,34,41,47,53-54H,9,14,19-25,28-29H2,1-3H3,(H,48,55)(H,49,58)(H,50,56)/t41-/m0/s1
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US Patent
n/an/an/an/a 1n/an/an/a25



Theravance Respiratory Company, LLC

US Patent


Assay Description
cAMP assays were performed in a radioimmunoassay format using the Flashplate Adenylyl Cyclase Activation Assay System with [125I]-cAMP (NEN SMP004, P...


US Patent US9682957 (2017)


BindingDB Entry DOI: 10.7270/Q23776WR
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM103741
PNG
(US8551978, I-5 | US8816088, I-5 | US9394275, I-5 |...)
Show SMILES CN(CCCC(=O)Nc1cc(C)c(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1C)C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1S/C46H54N6O7/c1-30-27-39(31(2)26-33(30)28-47-29-41(54)36-15-17-40(53)45-37(36)16-18-43(56)50-45)48-42(55)14-9-22-51(3)44(57)21-25-52-23-19-34(20-24-52)59-46(58)49-38-13-8-7-12-35(38)32-10-5-4-6-11-32/h4-8,10-13,15-18,26-27,34,41,47,53-54H,9,14,19-25,28-29H2,1-3H3,(H,48,55)(H,49,58)(H,50,56)/t41-/m0/s1
PDB
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US Patent
n/an/an/an/a 1n/an/an/a37



Theravance Respiratory Company, LLC

US Patent


Assay Description
cAMP assays were performed in a radioimmunoassay format using the Flashplate Adenylyl Cyclase Activation Assay System with [125I]-cAMP (NEN SMP004, P...


US Patent US9394275 (2016)


BindingDB Entry DOI: 10.7270/Q2NS0SS8
More data for this
Ligand-Target Pair