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Compile Data Set for Download or QSAR

Found 449 hits with Last Name = 'moran' and Initial = 'ej'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Neprilysin


(Homo sapiens (Human))
BDBM298294
PNG
(US10123984, Example 2V)
Show SMILES CCOCCCOC(=O)C(=O)N[C@@H](C[C@@H](O)C(O)=O)Cc1ccc(cc1)-c1cccc(Cl)c1 |r|
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<1n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10123984 (2018)


BindingDB Entry DOI: 10.7270/Q2KK9DVB
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM298317
PNG
(US10123984, Example 11-2)
Show SMILES C[C@@](CO)(C[C@@H](Cc1ccc(cc1)-c1cc(Cl)c(cc1F)-c1cc(Cl)ccc1F)NC(=O)C(O)=O)C(O)=O |r|
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<1n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10123984 (2018)


BindingDB Entry DOI: 10.7270/Q2KK9DVB
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM298308
PNG
(US10123984, Example 8-3)
Show SMILES OCC(CC(Cc1ccc(cc1)-c1ccccc1Cl)NC(=O)C(O)=O)C(O)=O
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<1n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10123984 (2018)


BindingDB Entry DOI: 10.7270/Q2KK9DVB
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM298307
PNG
(US10123984, Example 8-2)
Show SMILES OCC(CC(Cc1ccc(cc1)-c1ccccc1F)NC(=O)C(O)=O)C(O)=O
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<1n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10123984 (2018)


BindingDB Entry DOI: 10.7270/Q2KK9DVB
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM298306
PNG
(US10123984, Example 7B)
Show SMILES CCCCOC(=O)[C@H](CO)C[C@@H](Cc1ccc(cc1)-c1ccccc1F)NC(=O)C(O)=O |r|
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<1n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10123984 (2018)


BindingDB Entry DOI: 10.7270/Q2KK9DVB
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM298305
PNG
(US10123984, Example 6A)
Show SMILES OC[C@H](C[C@@H](Cc1ccc(cc1)-c1ccccc1)NC(=O)C(O)=O)C(O)=O |r|
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<1n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10123984 (2018)


BindingDB Entry DOI: 10.7270/Q2KK9DVB
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM298304
PNG
(US10123984, Example 5-17)
Show SMILES CC(C)COC(=O)C(=O)NC(CC(O)C(O)=O)Cc1ccc(c(Cl)c1)-c1cccc(Cl)c1
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<1n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10123984 (2018)


BindingDB Entry DOI: 10.7270/Q2KK9DVB
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50021888
PNG
(CHEMBL3298987)
Show SMILES CC(C)(N)COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1 |r|
Show InChI InChI=1S/C35H38N4O4/c1-35(2,36)22-43-32-16-12-26(20-29(32)24-6-4-3-5-7-24)38-25-10-8-23(9-11-25)18-19-37-21-31(41)27-13-15-30(40)34-28(27)14-17-33(42)39-34/h3-17,20,31,37-38,40-41H,18-19,21-22,36H2,1-2H3,(H,39,42)/t31-/m0/s1
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1n/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


Bioorg Med Chem Lett 24: 2871-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.095
BindingDB Entry DOI: 10.7270/Q22J6DFT
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM298285
PNG
(US10123984, Example 2A)
Show SMILES O[C@H](C[C@@H](Cc1ccc(cc1)-c1cccc(Cl)c1)NC(=O)C(O)=O)C(O)=O |r|
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<1n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10123984 (2018)


BindingDB Entry DOI: 10.7270/Q2KK9DVB
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM298286
PNG
(US10123984, Example 2F)
Show SMILES CCOC(=O)C(=O)N[C@@H](C[C@@H](O)C(O)=O)Cc1ccc(cc1)-c1cccc(Cl)c1 |r|
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<1n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10123984 (2018)


BindingDB Entry DOI: 10.7270/Q2KK9DVB
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM298288
PNG
(US10123984, Example 2H)
Show SMILES CC(C)COC(=O)C(=O)N[C@@H](C[C@@H](O)C(O)=O)Cc1ccc(cc1)-c1cccc(Cl)c1 |r|
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<1n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10123984 (2018)


BindingDB Entry DOI: 10.7270/Q2KK9DVB
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM298291
PNG
(US10123984, Example 2N)
Show SMILES N[C@@H](C[C@@H](O)C(=O)OCc1ccccc1)Cc1ccc(cc1)-c1cccc(Cl)c1 |r|
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<1n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10123984 (2018)


BindingDB Entry DOI: 10.7270/Q2KK9DVB
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM298292
PNG
(US10123984, Example 2T)
Show SMILES COCCOC(=O)C(=O)N[C@@H](C[C@@H](O)C(O)=O)Cc1ccc(cc1)-c1cccc(Cl)c1 |r|
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<1n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10123984 (2018)


BindingDB Entry DOI: 10.7270/Q2KK9DVB
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM298293
PNG
(US10123984, Example 2U)
Show SMILES O[C@H](C[C@@H](Cc1ccc(cc1)-c1cccc(Cl)c1)NC(=O)C(=O)OCCOc1ccccc1)C(O)=O |r|
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<1n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10123984 (2018)


BindingDB Entry DOI: 10.7270/Q2KK9DVB
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM298322
PNG
(US10123984, Example 14A | US10123984, Example 14C ...)
Show SMILES CCOC(=O)[C@@H](CN(Cc1ccc(Br)cc1)NC(=O)C(=O)OCC)OC(=O)C(=O)OCC |r|
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<1n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10123984 (2018)


BindingDB Entry DOI: 10.7270/Q2KK9DVB
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM298295
PNG
(US10123984, Example 3A | US10123984, Example 3D)
Show SMILES O[C@H](C[C@@H](Cc1ccc(cc1)-c1cc(Cl)ccc1Cl)NC(=O)C(O)=O)C(O)=O |r|
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<1n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10123984 (2018)


BindingDB Entry DOI: 10.7270/Q2KK9DVB
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM298295
PNG
(US10123984, Example 3A | US10123984, Example 3D)
Show SMILES O[C@H](C[C@@H](Cc1ccc(cc1)-c1cc(Cl)ccc1Cl)NC(=O)C(O)=O)C(O)=O |r|
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<1n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10123984 (2018)


BindingDB Entry DOI: 10.7270/Q2KK9DVB
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM298298
PNG
(US10123984, Example 5-1)
Show SMILES Cc1ccc(Cl)cc1-c1cc(C)c(CC(CC(O)C(O)=O)NC(=O)C(O)=O)cc1Cl
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<1n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10123984 (2018)


BindingDB Entry DOI: 10.7270/Q2KK9DVB
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM298299
PNG
(US10123984, Example 5-5)
Show SMILES OC(CC(Cc1cc(Cl)c(cc1F)-c1cc(Cl)ccc1F)NC(=O)C(O)=O)C(O)=O
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<1n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10123984 (2018)


BindingDB Entry DOI: 10.7270/Q2KK9DVB
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM298300
PNG
(US10123984, Example 5-9)
Show SMILES OC(CC(Cc1ccc(c(Cl)c1)-c1cccc(Cl)c1)NC(=O)C(O)=O)C(O)=O
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<1n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10123984 (2018)


BindingDB Entry DOI: 10.7270/Q2KK9DVB
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM298301
PNG
(US10123984, Example 5-13)
Show SMILES OC(CC(Cc1ccc(c(Cl)c1)-c1cc(Cl)ccc1F)NC(=O)C(O)=O)C(O)=O
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<1n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10123984 (2018)


BindingDB Entry DOI: 10.7270/Q2KK9DVB
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM298302
PNG
(US10123984, Example 5-14)
Show SMILES CCOC(=O)C(=O)NC(CC(O)C(O)=O)Cc1cc(Cl)c(cc1F)-c1cc(Cl)ccc1F
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<1n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10123984 (2018)


BindingDB Entry DOI: 10.7270/Q2KK9DVB
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM298303
PNG
(US10123984, Example 5-15)
Show SMILES CC(C)OC(=O)C(=O)NC(CC(O)C(O)=O)Cc1cc(Cl)c(cc1F)-c1cc(Cl)ccc1F
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<1n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10123984 (2018)


BindingDB Entry DOI: 10.7270/Q2KK9DVB
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and 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 |r|
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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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


Bioorg Med Chem Lett 24: 2871-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.095
BindingDB Entry DOI: 10.7270/Q22J6DFT
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50021865
PNG
(CHEMBL3298325)
Show SMILES COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1cccc(CN)c1 |r|
Show InChI InChI=1S/C33H34N4O4/c1-41-31-13-9-25(18-28(31)23-4-2-3-22(17-23)19-34)36-24-7-5-21(6-8-24)15-16-35-20-30(39)26-10-12-29(38)33-27(26)11-14-32(40)37-33/h2-14,17-18,30,35-36,38-39H,15-16,19-20,34H2,1H3,(H,37,40)/t30-/m0/s1
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1.60n/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


Bioorg Med Chem Lett 24: 2871-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.095
BindingDB Entry DOI: 10.7270/Q22J6DFT
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM25771
PNG
(1-hydroxy-2-naphthoic acid;4-[1-hydroxy-2-[6-(4-ph...)
Show SMILES OCc1cc(ccc1O)C(O)CNCCCCCCOCCCCc1ccccc1
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
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2.5n/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


Bioorg Med Chem Lett 24: 2871-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.095
BindingDB Entry DOI: 10.7270/Q22J6DFT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM25771
PNG
(1-hydroxy-2-naphthoic acid;4-[1-hydroxy-2-[6-(4-ph...)
Show SMILES OCc1cc(ccc1O)C(O)CNCCCCCCOCCCCc1ccccc1
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
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2.5n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]dihydroalprenolol from beta2 receptor (unknown origin) by liquid scintillation counting and cell based assay


Bioorg Med Chem Lett 24: 2625-30 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.069
BindingDB Entry DOI: 10.7270/Q2M32X96
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50021864
PNG
(CHEMBL3298324)
Show SMILES COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1CN |r|
Show InChI InChI=1S/C33H34N4O4/c1-41-31-14-10-24(18-28(31)25-5-3-2-4-22(25)19-34)36-23-8-6-21(7-9-23)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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3.20n/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


Bioorg Med Chem Lett 24: 2871-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.095
BindingDB Entry DOI: 10.7270/Q22J6DFT
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50419652
PNG
(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
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3.20n/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


Bioorg Med Chem Lett 24: 2871-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.095
BindingDB Entry DOI: 10.7270/Q22J6DFT
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50419652
PNG
(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
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3.20n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]dihydroalprenolol from beta2 receptor (unknown origin) by liquid scintillation counting and cell based assay


Bioorg Med Chem Lett 24: 2625-30 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.069
BindingDB Entry DOI: 10.7270/Q2M32X96
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM298326
PNG
(US10123984, Example 16)
Show SMILES CC(C)([C@H](C[C@@H](CO)C(O)=O)NC(=O)C(O)=O)c1ccc(cc1)-c1ccccc1 |r|
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3.55n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10123984 (2018)


BindingDB Entry DOI: 10.7270/Q2KK9DVB
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM298287
PNG
(US10123984, Example 2G)
Show SMILES CC(C)OC(=O)C(=O)N[C@@H](C[C@@H](O)C(O)=O)Cc1ccc(cc1)-c1cccc(Cl)c1 |r|
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3.55n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10123984 (2018)


BindingDB Entry DOI: 10.7270/Q2KK9DVB
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM298289
PNG
(US10123984, Example 2I)
Show SMILES CC(C)COC(=O)[C@H](O)C[C@@H](Cc1ccc(cc1)-c1cccc(Cl)c1)NC(=O)C(O)=O |r|
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3.55n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10123984 (2018)


BindingDB Entry DOI: 10.7270/Q2KK9DVB
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM298297
PNG
((2R,4R)-5-(3-Chlorobiphenyl-4-yl)-2-hydroxy-4-(oxa...)
Show SMILES O[C@H](C[C@@H](Cc1ccc(cc1Cl)-c1ccccc1)NC(=O)C(O)=O)C(O)=O |r|
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3.55n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10123984 (2018)


BindingDB Entry DOI: 10.7270/Q2KK9DVB
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM298309
PNG
(US10123984, Example 8-4)
Show SMILES OCC(CC(Cc1ccc(cc1)-c1ccc(F)cc1)NC(=O)C(O)=O)C(O)=O
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3.55n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10123984 (2018)


BindingDB Entry DOI: 10.7270/Q2KK9DVB
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM298310
PNG
(US10123984, Example 8-5)
Show SMILES OCC(CC(Cc1ccc(cc1Cl)-c1ccccc1)NC(=O)C(O)=O)C(O)=O
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3.55n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10123984 (2018)


BindingDB Entry DOI: 10.7270/Q2KK9DVB
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM298312
PNG
(US10123984, Example 9A)
Show SMILES C[C@@](CO)(C[C@@H](Cc1ccc(cc1)-c1ccccc1)NC(=O)C(O)=O)C(O)=O |r|
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3.55n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10123984 (2018)


BindingDB Entry DOI: 10.7270/Q2KK9DVB
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM298315
PNG
((2S,4R)-5-(3'-Fluorobiphenyl-4-yl)-2-hydroxymethyl...)
Show SMILES C[C@@](CO)(C[C@@H](Cc1ccc(cc1)-c1cccc(F)c1)NC(=O)C(O)=O)C(O)=O |r|
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3.55n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10123984 (2018)


BindingDB Entry DOI: 10.7270/Q2KK9DVB
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM298316
PNG
(US10123984, Example 11-1)
Show SMILES C[C@@](CO)(C[C@@H](Cc1ccc(cc1)-c1ccccc1F)NC(=O)C(O)=O)C(O)=O |r|
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3.55n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10123984 (2018)


BindingDB Entry DOI: 10.7270/Q2KK9DVB
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM298319
PNG
(US10123984, Example 11-4)
Show SMILES CC(C)COC(=O)C(=O)N[C@H](Cc1ccc(cc1)-c1cccc(Cl)c1)C[C@@](C)(CO)C(O)=O |r|
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3.55n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10123984 (2018)


BindingDB Entry DOI: 10.7270/Q2KK9DVB
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM298321
PNG
((R)-3-[N-(3′-Chlorobiphenyl-4-ylmethyl)-N...)
Show SMILES O[C@H](CN(Cc1ccc(cc1)-c1cccc(Cl)c1)NC(=O)C(O)=O)C(O)=O |r|
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3.55n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10123984 (2018)


BindingDB Entry DOI: 10.7270/Q2KK9DVB
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM298322
PNG
(US10123984, Example 14A | US10123984, Example 14C ...)
Show SMILES CCOC(=O)[C@@H](CN(Cc1ccc(Br)cc1)NC(=O)C(=O)OCC)OC(=O)C(=O)OCC |r|
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3.55n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10123984 (2018)


BindingDB Entry DOI: 10.7270/Q2KK9DVB
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM298322
PNG
(US10123984, Example 14A | US10123984, Example 14C ...)
Show SMILES CCOC(=O)[C@@H](CN(Cc1ccc(Br)cc1)NC(=O)C(=O)OCC)OC(=O)C(=O)OCC |r|
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3.55n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10123984 (2018)


BindingDB Entry DOI: 10.7270/Q2KK9DVB
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50021873
PNG
(CHEMBL3298330)
Show SMILES NCCCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1 |r|
Show InChI InChI=1S/C29H34N4O4/c30-16-1-2-18-37-23-9-7-22(8-10-23)32-21-5-3-20(4-6-21)15-17-31-19-27(35)24-11-13-26(34)29-25(24)12-14-28(36)33-29/h3-14,27,31-32,34-35H,1-2,15-19,30H2,(H,33,36)/t27-/m0/s1
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5n/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


Bioorg Med Chem Lett 24: 2871-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.095
BindingDB Entry DOI: 10.7270/Q22J6DFT
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50021869
PNG
(CHEMBL3298329)
Show SMILES NCCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1 |r|
Show InChI InChI=1S/C28H32N4O4/c29-15-1-17-36-22-8-6-21(7-9-22)31-20-4-2-19(3-5-20)14-16-30-18-26(34)23-10-12-25(33)28-24(23)11-13-27(35)32-28/h2-13,26,30-31,33-34H,1,14-18,29H2,(H,32,35)/t26-/m0/s1
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5n/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


Bioorg Med Chem Lett 24: 2871-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.095
BindingDB Entry DOI: 10.7270/Q22J6DFT
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50018589
PNG
(CHEMBL3290999)
Show SMILES COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1 |r|
Show InChI InChI=1S/C32H31N3O4/c1-39-30-15-11-24(19-27(30)22-5-3-2-4-6-22)34-23-9-7-21(8-10-23)17-18-33-20-29(37)25-12-14-28(36)32-26(25)13-16-31(38)35-32/h2-16,19,29,33-34,36-37H,17-18,20H2,1H3,(H,35,38)/t29-/m0/s1
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6.30n/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


Bioorg Med Chem Lett 24: 2871-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.095
BindingDB Entry DOI: 10.7270/Q22J6DFT
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50021885
PNG
(CHEMBL3298986)
Show SMILES CC(C)(N)COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1 |r|
Show InChI InChI=1S/C29H34N4O4/c1-29(2,30)18-37-22-9-7-21(8-10-22)32-20-5-3-19(4-6-20)15-16-31-17-26(35)23-11-13-25(34)28-24(23)12-14-27(36)33-28/h3-14,26,31-32,34-35H,15-18,30H2,1-2H3,(H,33,36)/t26-/m0/s1
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6.30n/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


Bioorg Med Chem Lett 24: 2871-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.095
BindingDB Entry DOI: 10.7270/Q22J6DFT
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50021875
PNG
(CHEMBL3298691)
Show SMILES NCCOCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1 |r|
Show InChI InChI=1S/C29H34N4O5/c30-14-16-37-17-18-38-23-7-5-22(6-8-23)32-21-3-1-20(2-4-21)13-15-31-19-27(35)24-9-11-26(34)29-25(24)10-12-28(36)33-29/h1-12,27,31-32,34-35H,13-19,30H2,(H,33,36)/t27-/m0/s1
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6.30n/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


Bioorg Med Chem Lett 24: 2871-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.095
BindingDB Entry DOI: 10.7270/Q22J6DFT
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50021868
PNG
(CHEMBL3298328)
Show SMILES NCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1 |r|
Show InChI InChI=1S/C27H30N4O4/c28-14-16-35-21-7-5-20(6-8-21)30-19-3-1-18(2-4-19)13-15-29-17-25(33)22-9-11-24(32)27-23(22)10-12-26(34)31-27/h1-12,25,29-30,32-33H,13-17,28H2,(H,31,34)/t25-/m0/s1
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6.30n/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


Bioorg Med Chem Lett 24: 2871-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.095
BindingDB Entry DOI: 10.7270/Q22J6DFT
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM298327
PNG
(US10123984, Comparative Compound A )
Show SMILES C[C@H](C[C@H](NC(=O)C(O)=O)c1ccc(cc1)-c1ccccc1)C(O)=O |r|
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6.31n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent




US Patent US10123984 (2018)


BindingDB Entry DOI: 10.7270/Q2KK9DVB
More data for this
Ligand-Target Pair
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