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Compile Data Set for Download or QSAR

Found 685 hits with Last Name = 'moran' and Initial = 'j'   
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))
BDBM298285
PNG
(US10123984, Example 2A | US10744104, Example 2A | ...)
Show SMILES O[C@H](C[C@@H](Cc1ccc(cc1)-c1cccc(Cl)c1)NC(=O)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C19H18ClNO6/c20-14-3-1-2-13(9-14)12-6-4-11(5-7-12)8-15(10-16(22)18(24)25)21-17(23)19(26)27/h1-7,9,15-16,22H,8,10H2,(H,21,23)(H,24,25)(H,26,27)/t15-,16-/m1/s1
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0.200n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2PR8136
More data for this
Ligand-Target Pair
Neprilysin/Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM298285
PNG
(US10123984, Example 2A | US10744104, Example 2A | ...)
Show SMILES O[C@H](C[C@@H](Cc1ccc(cc1)-c1cccc(Cl)c1)NC(=O)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C19H18ClNO6/c20-14-3-1-2-13(9-14)12-6-4-11(5-7-12)8-15(10-16(22)18(24)25)21-17(23)19(26)27/h1-7,9,15-16,22H,8,10H2,(H,21,23)(H,24,25)(H,26,27)/t15-,16-/m1/s1
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0.200n/an/an/an/an/an/an/an/a


TBA

Assay Description
The assays were performed in 384-well white opaque plates at 37° C. using the fluorogenic peptide substrates at a concentration of 10 μM in Assa...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2BG2STK
More data for this
Ligand-Target Pair
Neprilysin/Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM582848
PNG
(US11547687, Comparative Compound J | US20230285340...)
Show SMILES O[C@H](C[C@@H](Cc1ccc(cc1)-c1cccc(Cl)c1)NC(=O)CCC(O)=O)C(O)=O
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0.316n/an/an/an/an/an/an/an/a


TBA

Assay Description
The assays were performed in 384-well white opaque plates at 37° C. using the fluorogenic peptide substrates at a concentration of 10 μM in Assa...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2BG2STK
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM582847
PNG
(US11547687, Comparative Compound I | US20230285340...)
Show SMILES O[C@H](C[C@@H](Cc1ccc(cc1)-c1cccc(Cl)c1)NC(=O)CC(O)=O)C(O)=O
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0.316n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2PR8136
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Mus musculus (Mouse))
BDBM239073
PNG
(US9416103, CP-55,940)
Show SMILES CCCCCCC(C)(C)c1ccc(C2CC(O)CC[C@H]2CCCO)c(O)c1 |r|
Show InChI InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20?,22?/m1/s1
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0.370 -53.8n/an/an/an/an/an/a25



The Board of Trustees of the University of Arkansas; The University of Kansas

US Patent


Assay Description
Competition receptor binding was performed as previously described [Shoemaker et al., J. Pharmacol. Exp. Ther., 314:868-75]. Briefly, 50 μg of mou...


US Patent US9416103 (2016)


BindingDB Entry DOI: 10.7270/Q2HX1BKQ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Mus musculus (Mouse))
BDBM50088439
PNG
(CHEMBL3526578)
Show SMILES FCCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc12
Show InChI InChI=1S/C24H22FNO/c25-15-6-1-7-16-26-17-22(20-12-4-5-14-23(20)26)24(27)21-13-8-10-18-9-2-3-11-19(18)21/h2-5,8-14,17H,1,6-7,15-16H2
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0.395n/an/an/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55,940 from CB1 receptor in B6SJL mouse brain membrane after 90 mins by liquid scintillation spectrophotometric analysis


Drug Metab Dispos 40: 2174-84 (2012)


Article DOI: 10.1124/dmd.112.047530
BindingDB Entry DOI: 10.7270/Q23R0VK3
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM582848
PNG
(US11547687, Comparative Compound J | US20230285340...)
Show SMILES O[C@H](C[C@@H](Cc1ccc(cc1)-c1cccc(Cl)c1)NC(=O)CCC(O)=O)C(O)=O
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0.501n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2PR8136
More data for this
Ligand-Target Pair
Neprilysin/Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM582849
PNG
(US11547687, Comparative Compound K)
Show SMILES O[C@H](C[C@@H](Cc1ccc(cc1)-c1cccc(Cl)c1)NC(=O)CCCC(O)=O)C(O)=O
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0.501n/an/an/an/an/an/an/an/a


TBA

Assay Description
The assays were performed in 384-well white opaque plates at 37° C. using the fluorogenic peptide substrates at a concentration of 10 μM in Assa...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2BG2STK
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM617465
PNG
(US20230285340, Example 5A)
Show SMILES COC(=O)C(O)CC(Cc1ccc(cc1)-c1cc(Cl)ccc1C)NC(=O)C(O)=O
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0.631n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2PR8136
More data for this
Ligand-Target Pair
Neprilysin/Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM298305
PNG
(US10123984, Example 6A | US10744104, Example 6A | ...)
Show SMILES OC[C@H](C[C@@H](Cc1ccc(cc1)-c1ccccc1)NC(=O)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H21NO6/c22-12-16(19(24)25)11-17(21-18(23)20(26)27)10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16-17,22H,10-12H2,(H,21,23)(H,24,25)(H,26,27)/t16-,17+/m0/s1
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0.631n/an/an/an/an/an/an/an/a


TBA

Assay Description
The assays were performed in 384-well white opaque plates at 37° C. using the fluorogenic peptide substrates at a concentration of 10 μM in Assa...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2BG2STK
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM239078
PNG
(US9416103, TV-5-157)
Show SMILES CCCCn1cc(C(=O)c2cccc3ccccc23)c2cccc(OC)c12
Show InChI InChI=1S/C24H23NO2/c1-3-4-15-25-16-21(19-12-8-14-22(27-2)23(19)25)24(26)20-13-7-10-17-9-5-6-11-18(17)20/h5-14,16H,3-4,15H2,1-2H3
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0.810n/an/an/an/an/an/an/an/a



The Board of Trustees of the University of Arkansas; The University of Kansas

US Patent


Assay Description
A functional assay screen for the inhibition of adenylate cyclase (AC) activity was chosen as the subsequent assay. This screen would allow us to gai...


US Patent US9416103 (2016)


BindingDB Entry DOI: 10.7270/Q2HX1BKQ
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM298308
PNG
(US10123984, Example 8-3 | US10744104, Example 8-3 ...)
Show SMILES OCC(CC(Cc1ccc(cc1)-c1ccccc1Cl)NC(=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C20H20ClNO6/c21-17-4-2-1-3-16(17)13-7-5-12(6-8-13)9-15(22-18(24)20(27)28)10-14(11-23)19(25)26/h1-8,14-15,23H,9-11H2,(H,22,24)(H,25,26)(H,27,28)
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<1n/an/an/an/an/an/an/an/a



Theravance Biopharma R&D IP, LLC

US Patent


Assay Description
The assays were performed in 384-well white opaque plates at 37° C. using the fluorogenic peptide substrates at a concentration of 10 μM in Assa...


US Patent US10744104 (2020)


BindingDB Entry DOI: 10.7270/Q2PG1VT4
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM458416
PNG
(US10744104, Example 11-2 | US20230285340, Example ...)
Show SMILES C[C@@](CO)(C[C@@H](Cc1ccc(cc1)-c1cc(Cl)ccc1F)NC(=O)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C21H21ClFNO6/c1-21(11-25,20(29)30)10-15(24-18(26)19(27)28)8-12-2-4-13(5-3-12)16-9-14(22)6-7-17(16)23/h2-7,9,15,25H,8,10-11H2,1H3,(H,24,26)(H,27,28)(H,29,30)/t15-,21+/m1/s1
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<1n/an/an/an/an/an/an/an/a



Theravance Biopharma R&D IP, LLC

US Patent


Assay Description
The assays were performed in 384-well white opaque plates at 37° C. using the fluorogenic peptide substrates at a concentration of 10 μM in Assa...


US Patent US10744104 (2020)


BindingDB Entry DOI: 10.7270/Q2PG1VT4
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM458421
PNG
(US10744104, Example 14A | US11547687, Example 14A ...)
Show SMILES O[C@H](CN(Cc1ccc(cc1)-c1cc(Cl)ccc1F)NC(=O)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C18H16ClFN2O6/c19-12-5-6-14(20)13(7-12)11-3-1-10(2-4-11)8-22(9-15(23)17(25)26)21-16(24)18(27)28/h1-7,15,23H,8-9H2,(H,21,24)(H,25,26)(H,27,28)/t15-/m1/s1
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<1n/an/an/an/an/an/an/an/a



Theravance Biopharma R&D IP, LLC

US Patent


Assay Description
The assays were performed in 384-well white opaque plates at 37° C. using the fluorogenic peptide substrates at a concentration of 10 μM in Assa...


US Patent US10744104 (2020)


BindingDB Entry DOI: 10.7270/Q2PG1VT4
More data for this
Ligand-Target Pair
Neprilysin/Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM617433
PNG
(US20230285340, Example 5-1)
Show SMILES Cc1ccc(Cl)cc1-c1ccc(CC(CC(O)C(O)=O)NC(=O)C(O)=O)cc1
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<1n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2PR8136
More data for this
Ligand-Target Pair
Neprilysin/Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM458402
PNG
(US10744104, Example 5-5 | US20230285340, Example 5...)
Show SMILES OC(CC(Cc1ccc(cc1)-c1cc(Cl)ccc1F)NC(=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C19H17ClFNO6/c20-12-5-6-15(21)14(8-12)11-3-1-10(2-4-11)7-13(9-16(23)18(25)26)22-17(24)19(27)28/h1-6,8,13,16,23H,7,9H2,(H,22,24)(H,25,26)(H,27,28)
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<1n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2PR8136
More data for this
Ligand-Target Pair
Neprilysin/Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM298300
PNG
(US10123984, Example 5-9 | US20230285340, Example 5...)
Show SMILES OC(CC(Cc1ccc(c(Cl)c1)-c1cccc(Cl)c1)NC(=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C19H17Cl2NO6/c20-12-3-1-2-11(8-12)14-5-4-10(7-15(14)21)6-13(9-16(23)18(25)26)22-17(24)19(27)28/h1-5,7-8,13,16,23H,6,9H2,(H,22,24)(H,25,26)(H,27,28)
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<1n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2PR8136
More data for this
Ligand-Target Pair
Neprilysin/Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM298301
PNG
(US10123984, Example 5-13 | US20230285340, Example ...)
Show SMILES OC(CC(Cc1ccc(c(Cl)c1)-c1cc(Cl)ccc1F)NC(=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C19H16Cl2FNO6/c20-10-2-4-15(22)13(7-10)12-3-1-9(6-14(12)21)5-11(8-16(24)18(26)27)23-17(25)19(28)29/h1-4,6-7,11,16,24H,5,8H2,(H,23,25)(H,26,27)(H,28,29)
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<1n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2PR8136
More data for this
Ligand-Target Pair
Beta-2 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 | US10744104, Example 2A | ...)
Show SMILES O[C@H](C[C@@H](Cc1ccc(cc1)-c1cccc(Cl)c1)NC(=O)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C19H18ClNO6/c20-14-3-1-2-13(9-14)12-6-4-11(5-7-12)8-15(10-16(22)18(24)25)21-17(23)19(26)27/h1-7,9,15-16,22H,8,10H2,(H,21,23)(H,24,25)(H,26,27)/t15-,16-/m1/s1
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<1n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent


Assay Description
The assays were performed in 384-well white opaque plates at 37° C. using the fluorogenic peptide substrates at a concentration of 10 μM in Assa...


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 | US10744104, Example 2F | ...)
Show SMILES CCOC(=O)C(=O)N[C@@H](C[C@@H](O)C(O)=O)Cc1ccc(cc1)-c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C21H22ClNO6/c1-2-29-21(28)19(25)23-17(12-18(24)20(26)27)10-13-6-8-14(9-7-13)15-4-3-5-16(22)11-15/h3-9,11,17-18,24H,2,10,12H2,1H3,(H,23,25)(H,26,27)/t17-,18-/m1/s1
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<1n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent


Assay Description
The assays were performed in 384-well white opaque plates at 37° C. using the fluorogenic peptide substrates at a concentration of 10 μM in Assa...


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 | US10744104, 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|
Show InChI InChI=1S/C23H26ClNO6/c1-14(2)13-31-23(30)21(27)25-19(12-20(26)22(28)29)10-15-6-8-16(9-7-15)17-4-3-5-18(24)11-17/h3-9,11,14,19-20,26H,10,12-13H2,1-2H3,(H,25,27)(H,28,29)/t19-,20-/m1/s1
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<1n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent


Assay Description
The assays were performed in 384-well white opaque plates at 37° C. using the fluorogenic peptide substrates at a concentration of 10 μM in Assa...


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 | US11547687, Example 2N | ...)
Show SMILES N[C@@H](C[C@@H](O)C(=O)OCc1ccccc1)Cc1ccc(cc1)-c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C24H24ClNO3/c25-21-8-4-7-20(14-21)19-11-9-17(10-12-19)13-22(26)15-23(27)24(28)29-16-18-5-2-1-3-6-18/h1-12,14,22-23,27H,13,15-16,26H2/t22-,23-/m1/s1
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<1n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent


Assay Description
The assays were performed in 384-well white opaque plates at 37° C. using the fluorogenic peptide substrates at a concentration of 10 μM in Assa...


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 | US10744104, Example 2T | ...)
Show SMILES COCCOC(=O)C(=O)N[C@@H](C[C@@H](O)C(O)=O)Cc1ccc(cc1)-c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C22H24ClNO7/c1-30-9-10-31-22(29)20(26)24-18(13-19(25)21(27)28)11-14-5-7-15(8-6-14)16-3-2-4-17(23)12-16/h2-8,12,18-19,25H,9-11,13H2,1H3,(H,24,26)(H,27,28)/t18-,19-/m1/s1
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<1n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent


Assay Description
The assays were performed in 384-well white opaque plates at 37° C. using the fluorogenic peptide substrates at a concentration of 10 μM in Assa...


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 | US10744104, Example 2U | ...)
Show SMILES O[C@H](C[C@@H](Cc1ccc(cc1)-c1cccc(Cl)c1)NC(=O)C(=O)OCCOc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C27H26ClNO7/c28-21-6-4-5-20(16-21)19-11-9-18(10-12-19)15-22(17-24(30)26(32)33)29-25(31)27(34)36-14-13-35-23-7-2-1-3-8-23/h1-12,16,22,24,30H,13-15,17H2,(H,29,31)(H,32,33)/t22-,24-/m1/s1
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<1n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent


Assay Description
The assays were performed in 384-well white opaque plates at 37° C. using the fluorogenic peptide substrates at a concentration of 10 μM in Assa...


US Patent US10123984 (2018)


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


(Homo sapiens (Human))
BDBM298294
PNG
(US10123984, Example 2V | US10744104, Example 2V | ...)
Show SMILES CCOCCCOC(=O)C(=O)N[C@@H](C[C@@H](O)C(O)=O)Cc1ccc(cc1)-c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C24H28ClNO7/c1-2-32-11-4-12-33-24(31)22(28)26-20(15-21(27)23(29)30)13-16-7-9-17(10-8-16)18-5-3-6-19(25)14-18/h3,5-10,14,20-21,27H,2,4,11-13,15H2,1H3,(H,26,28)(H,29,30)/t20-,21-/m1/s1
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<1n/an/an/an/an/an/an/an/a



THERAVANCE BIOPHARMA R&D IP, LLC

US Patent


Assay Description
The assays were performed in 384-well white opaque plates at 37° C. using the fluorogenic peptide substrates at a concentration of 10 μM in Assa...


US Patent US10123984 (2018)


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


(Homo sapiens (Human))
BDBM298295
PNG
(BDBM582703 | US10123984, Example 3A | US10123984, ...)
Show SMILES O[C@H](C[C@@H](Cc1ccc(cc1)-c1cc(Cl)ccc1Cl)NC(=O)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C19H17Cl2NO6/c20-12-5-6-15(21)14(8-12)11-3-1-10(2-4-11)7-13(9-16(23)18(25)26)22-17(24)19(27)28/h1-6,8,13,16,23H,7,9H2,(H,22,24)(H,25,26)(H,27,28)/t13-,16-/m1/s1
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THERAVANCE BIOPHARMA R&D IP, LLC

US Patent


Assay Description
The assays were performed in 384-well white opaque plates at 37° C. using the fluorogenic peptide substrates at a concentration of 10 μM in Assa...


US Patent US10123984 (2018)


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


(Homo sapiens (Human))
BDBM298295
PNG
(BDBM582703 | US10123984, Example 3A | US10123984, ...)
Show SMILES O[C@H](C[C@@H](Cc1ccc(cc1)-c1cc(Cl)ccc1Cl)NC(=O)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C19H17Cl2NO6/c20-12-5-6-15(21)14(8-12)11-3-1-10(2-4-11)7-13(9-16(23)18(25)26)22-17(24)19(27)28/h1-6,8,13,16,23H,7,9H2,(H,22,24)(H,25,26)(H,27,28)/t13-,16-/m1/s1
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THERAVANCE BIOPHARMA R&D IP, LLC

US Patent


Assay Description
The assays were performed in 384-well white opaque plates at 37° C. using the fluorogenic peptide substrates at a concentration of 10 μM in Assa...


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
Show InChI InChI=1S/C21H21Cl2NO6/c1-10-3-4-13(22)8-15(10)16-5-11(2)12(7-17(16)23)6-14(9-18(25)20(27)28)24-19(26)21(29)30/h3-5,7-8,14,18,25H,6,9H2,1-2H3,(H,24,26)(H,27,28)(H,29,30)
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THERAVANCE BIOPHARMA R&D IP, LLC

US Patent


Assay Description
The assays were performed in 384-well white opaque plates at 37° C. using the fluorogenic peptide substrates at a concentration of 10 μM in Assa...


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
Show InChI InChI=1S/C19H15Cl2F2NO6/c20-9-1-2-14(22)12(5-9)11-7-15(23)8(4-13(11)21)3-10(6-16(25)18(27)28)24-17(26)19(29)30/h1-2,4-5,7,10,16,25H,3,6H2,(H,24,26)(H,27,28)(H,29,30)
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THERAVANCE BIOPHARMA R&D IP, LLC

US Patent


Assay Description
The assays were performed in 384-well white opaque plates at 37° C. using the fluorogenic peptide substrates at a concentration of 10 μM in Assa...


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 | US20230285340, Example 5...)
Show SMILES OC(CC(Cc1ccc(c(Cl)c1)-c1cccc(Cl)c1)NC(=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C19H17Cl2NO6/c20-12-3-1-2-11(8-12)14-5-4-10(7-15(14)21)6-13(9-16(23)18(25)26)22-17(24)19(27)28/h1-5,7-8,13,16,23H,6,9H2,(H,22,24)(H,25,26)(H,27,28)
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THERAVANCE BIOPHARMA R&D IP, LLC

US Patent


Assay Description
The assays were performed in 384-well white opaque plates at 37° C. using the fluorogenic peptide substrates at a concentration of 10 μM in Assa...


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 | US20230285340, Example ...)
Show SMILES OC(CC(Cc1ccc(c(Cl)c1)-c1cc(Cl)ccc1F)NC(=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C19H16Cl2FNO6/c20-10-2-4-15(22)13(7-10)12-3-1-9(6-14(12)21)5-11(8-16(24)18(26)27)23-17(25)19(28)29/h1-4,6-7,11,16,24H,5,8H2,(H,23,25)(H,26,27)(H,28,29)
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THERAVANCE BIOPHARMA R&D IP, LLC

US Patent


Assay Description
The assays were performed in 384-well white opaque plates at 37° C. using the fluorogenic peptide substrates at a concentration of 10 μM in Assa...


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
Show InChI InChI=1S/C21H19Cl2F2NO6/c1-2-32-21(31)19(28)26-12(8-18(27)20(29)30)5-10-6-15(23)13(9-17(10)25)14-7-11(22)3-4-16(14)24/h3-4,6-7,9,12,18,27H,2,5,8H2,1H3,(H,26,28)(H,29,30)
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THERAVANCE BIOPHARMA R&D IP, LLC

US Patent


Assay Description
The assays were performed in 384-well white opaque plates at 37° C. using the fluorogenic peptide substrates at a concentration of 10 μM in Assa...


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
Show InChI InChI=1S/C22H21Cl2F2NO6/c1-10(2)33-22(32)20(29)27-13(8-19(28)21(30)31)5-11-6-16(24)14(9-18(11)26)15-7-12(23)3-4-17(15)25/h3-4,6-7,9-10,13,19,28H,5,8H2,1-2H3,(H,27,29)(H,30,31)
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THERAVANCE BIOPHARMA R&D IP, LLC

US Patent


Assay Description
The assays were performed in 384-well white opaque plates at 37° C. using the fluorogenic peptide substrates at a concentration of 10 μM in Assa...


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 | US20230285340, Example ...)
Show SMILES CC(C)COC(=O)C(=O)NC(CC(O)C(O)=O)Cc1ccc(c(Cl)c1)-c1cccc(Cl)c1
Show InChI InChI=1S/C23H25Cl2NO6/c1-13(2)12-32-23(31)21(28)26-17(11-20(27)22(29)30)8-14-6-7-18(19(25)9-14)15-4-3-5-16(24)10-15/h3-7,9-10,13,17,20,27H,8,11-12H2,1-2H3,(H,26,28)(H,29,30)
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THERAVANCE BIOPHARMA R&D IP, LLC

US Patent


Assay Description
The assays were performed in 384-well white opaque plates at 37° C. using the fluorogenic peptide substrates at a concentration of 10 μM in Assa...


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 | US10744104, Example 6A | ...)
Show SMILES OC[C@H](C[C@@H](Cc1ccc(cc1)-c1ccccc1)NC(=O)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H21NO6/c22-12-16(19(24)25)11-17(21-18(23)20(26)27)10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16-17,22H,10-12H2,(H,21,23)(H,24,25)(H,26,27)/t16-,17+/m0/s1
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THERAVANCE BIOPHARMA R&D IP, LLC

US Patent


Assay Description
The assays were performed in 384-well white opaque plates at 37° C. using the fluorogenic peptide substrates at a concentration of 10 μM in Assa...


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 | US11547687, Example 7B)
Show SMILES CCCCOC(=O)[C@H](CO)C[C@@H](Cc1ccc(cc1)-c1ccccc1F)NC(=O)C(O)=O |r|
Show InChI InChI=1S/C24H28FNO6/c1-2-3-12-32-24(31)18(15-27)14-19(26-22(28)23(29)30)13-16-8-10-17(11-9-16)20-6-4-5-7-21(20)25/h4-11,18-19,27H,2-3,12-15H2,1H3,(H,26,28)(H,29,30)/t18-,19+/m0/s1
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THERAVANCE BIOPHARMA R&D IP, LLC

US Patent


Assay Description
The assays were performed in 384-well white opaque plates at 37° C. using the fluorogenic peptide substrates at a concentration of 10 μM in Assa...


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 | US10744104, Example 8-2 ...)
Show SMILES OCC(CC(Cc1ccc(cc1)-c1ccccc1F)NC(=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C20H20FNO6/c21-17-4-2-1-3-16(17)13-7-5-12(6-8-13)9-15(22-18(24)20(27)28)10-14(11-23)19(25)26/h1-8,14-15,23H,9-11H2,(H,22,24)(H,25,26)(H,27,28)
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THERAVANCE BIOPHARMA R&D IP, LLC

US Patent


Assay Description
The assays were performed in 384-well white opaque plates at 37° C. using the fluorogenic peptide substrates at a concentration of 10 μM in Assa...


US Patent US10123984 (2018)


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


(Homo sapiens (Human))
BDBM298304
PNG
(US10123984, Example 5-17 | US20230285340, Example ...)
Show SMILES CC(C)COC(=O)C(=O)NC(CC(O)C(O)=O)Cc1ccc(c(Cl)c1)-c1cccc(Cl)c1
Show InChI InChI=1S/C23H25Cl2NO6/c1-13(2)12-32-23(31)21(28)26-17(11-20(27)22(29)30)8-14-6-7-18(19(25)9-14)15-4-3-5-16(24)10-15/h3-7,9-10,13,17,20,27H,8,11-12H2,1-2H3,(H,26,28)(H,29,30)
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2PR8136
More data for this
Ligand-Target Pair
Neprilysin/Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM298305
PNG
(US10123984, Example 6A | US10744104, Example 6A | ...)
Show SMILES OC[C@H](C[C@@H](Cc1ccc(cc1)-c1ccccc1)NC(=O)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H21NO6/c22-12-16(19(24)25)11-17(21-18(23)20(26)27)10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16-17,22H,10-12H2,(H,21,23)(H,24,25)(H,26,27)/t16-,17+/m0/s1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2PR8136
More data for this
Ligand-Target Pair
Neprilysin/Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM458409
PNG
(US10744104, Example 7B | US11547687, Example 8-3 |...)
Show SMILES OC[C@H](C[C@@H](Cc1ccc(cc1)-c1ccccc1F)NC(=O)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H20FNO6/c21-17-4-2-1-3-16(17)13-7-5-12(6-8-13)9-15(22-18(24)20(27)28)10-14(11-23)19(25)26/h1-8,14-15,23H,9-11H2,(H,22,24)(H,25,26)(H,27,28)/t14-,15+/m0/s1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2PR8136
More data for this
Ligand-Target Pair
Neprilysin/Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM298307
PNG
(US10123984, Example 8-2 | US10744104, Example 8-2 ...)
Show SMILES OCC(CC(Cc1ccc(cc1)-c1ccccc1F)NC(=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C20H20FNO6/c21-17-4-2-1-3-16(17)13-7-5-12(6-8-13)9-15(22-18(24)20(27)28)10-14(11-23)19(25)26/h1-8,14-15,23H,9-11H2,(H,22,24)(H,25,26)(H,27,28)
PDB

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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2PR8136
More data for this
Ligand-Target Pair
Neprilysin/Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM298308
PNG
(US10123984, Example 8-3 | US10744104, Example 8-3 ...)
Show SMILES OCC(CC(Cc1ccc(cc1)-c1ccccc1Cl)NC(=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C20H20ClNO6/c21-17-4-2-1-3-16(17)13-7-5-12(6-8-13)9-15(22-18(24)20(27)28)10-14(11-23)19(25)26/h1-8,14-15,23H,9-11H2,(H,22,24)(H,25,26)(H,27,28)
PDB

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Citation and Details

BindingDB Entry DOI: 10.7270/Q2PR8136
More data for this
Ligand-Target Pair
Neprilysin/Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM458416
PNG
(US10744104, Example 11-2 | US20230285340, Example ...)
Show SMILES C[C@@](CO)(C[C@@H](Cc1ccc(cc1)-c1cc(Cl)ccc1F)NC(=O)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C21H21ClFNO6/c1-21(11-25,20(29)30)10-15(24-18(26)19(27)28)8-12-2-4-13(5-3-12)16-9-14(22)6-7-17(16)23/h2-7,9,15,25H,8,10-11H2,1H3,(H,24,26)(H,27,28)(H,29,30)/t15-,21+/m1/s1
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<1n/an/an/an/an/an/an/an/a


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Citation and Details

BindingDB Entry DOI: 10.7270/Q2PR8136
More data for this
Ligand-Target Pair
Neprilysin/Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM458421
PNG
(US10744104, Example 14A | US11547687, Example 14A ...)
Show SMILES O[C@H](CN(Cc1ccc(cc1)-c1cc(Cl)ccc1F)NC(=O)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C18H16ClFN2O6/c19-12-5-6-14(20)13(7-12)11-3-1-10(2-4-11)8-22(9-15(23)17(25)26)21-16(24)18(27)28/h1-7,15,23H,8-9H2,(H,21,24)(H,25,26)(H,27,28)/t15-/m1/s1
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<1n/an/an/an/an/an/an/an/a


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Citation and Details

BindingDB Entry DOI: 10.7270/Q2PR8136
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM582844
PNG
(US11547687, Comparative Compound G | US20230285340...)
Show SMILES OC[C@H](C[C@@H](Cc1ccc(cc1)-c1ccccc1)NC(=O)CCC(O)=O)C(O)=O
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1n/an/an/an/an/an/an/an/a


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Citation and Details

BindingDB Entry DOI: 10.7270/Q2PR8136
More data for this
Ligand-Target Pair
Neprilysin/Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM458405
PNG
(US10744104, Example 5-14 | US20230285340, Example ...)
Show SMILES CCOC(=O)C(=O)NC(CC(O)C(O)=O)Cc1ccc(cc1)-c1cc(Cl)ccc1F
Show InChI InChI=1S/C21H21ClFNO6/c1-2-30-21(29)19(26)24-15(11-18(25)20(27)28)9-12-3-5-13(6-4-12)16-10-14(22)7-8-17(16)23/h3-8,10,15,18,25H,2,9,11H2,1H3,(H,24,26)(H,27,28)
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<1n/an/an/an/an/an/an/an/a


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Citation and Details

BindingDB Entry DOI: 10.7270/Q2PR8136
More data for this
Ligand-Target Pair
Neprilysin/Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM617438
PNG
(US20230285340, Example 5-15)
Show SMILES CC(C)OC(=O)C(=O)NC(CC(O)C(O)=O)Cc1ccc(cc1)-c1cc(Cl)ccc1F
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<1n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2PR8136
More data for this
Ligand-Target Pair
Neprilysin/Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM298285
PNG
(US10123984, Example 2A | US10744104, Example 2A | ...)
Show SMILES O[C@H](C[C@@H](Cc1ccc(cc1)-c1cccc(Cl)c1)NC(=O)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C19H18ClNO6/c20-14-3-1-2-13(9-14)12-6-4-11(5-7-12)8-15(10-16(22)18(24)25)21-17(23)19(26)27/h1-7,9,15-16,22H,8,10H2,(H,21,23)(H,24,25)(H,26,27)/t15-,16-/m1/s1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2PR8136
More data for this
Ligand-Target Pair
Neprilysin/Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM298286
PNG
(US10123984, Example 2F | US10744104, Example 2F | ...)
Show SMILES CCOC(=O)C(=O)N[C@@H](C[C@@H](O)C(O)=O)Cc1ccc(cc1)-c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C21H22ClNO6/c1-2-29-21(28)19(25)23-17(12-18(24)20(26)27)10-13-6-8-14(9-7-13)15-4-3-5-16(22)11-15/h3-9,11,17-18,24H,2,10,12H2,1H3,(H,23,25)(H,26,27)/t17-,18-/m1/s1
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<1n/an/an/an/an/an/an/an/a


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Citation and Details

BindingDB Entry DOI: 10.7270/Q2PR8136
More data for this
Ligand-Target Pair
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