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Compile Data Set for Download or QSAR

Found 1449 hits with Last Name = 'langgård' and Initial = 'm'   
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
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50202986
PNG
(2-furan-2-yl-7-(2-{4-[4-(2-methoxy-ethoxy)-phenyl]...)
Show SMILES COCCOc1ccc(cc1)N1CCN(CCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)CC1
Show InChI InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)
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5n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting


J Med Chem 54: 751-64 (2012)


Article DOI: 10.1021/jm1008659
BindingDB Entry DOI: 10.7270/Q23X87N9
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50336715
PNG
(4-(3,3-Dimethyl-butyrylamino)-3,5-difluoro-N-thiaz...)
Show SMILES CC(C)(C)CC(=O)Nc1c(F)cc(cc1F)C(=O)Nc1nccs1
Show InChI InChI=1S/C16H17F2N3O2S/c1-16(2,3)8-12(22)20-13-10(17)6-9(7-11(13)18)14(23)21-15-19-4-5-24-15/h4-7H,8H2,1-3H3,(H,20,22)(H,19,21,23)
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5.90n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting


J Med Chem 54: 751-64 (2012)


Article DOI: 10.1021/jm1008659
BindingDB Entry DOI: 10.7270/Q23X87N9
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50336712
PNG
(4-(3,3-Dimethyl-butyrylamino)-3-fluoro-N-thiazol-2...)
Show SMILES CC(C)(C)CC(=O)Nc1ccc(cc1F)C(=O)Nc1nccs1
Show InChI InChI=1S/C16H18FN3O2S/c1-16(2,3)9-13(21)19-12-5-4-10(8-11(12)17)14(22)20-15-18-6-7-23-15/h4-8H,9H2,1-3H3,(H,19,21)(H,18,20,22)
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9.20n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting


J Med Chem 54: 751-64 (2012)


Article DOI: 10.1021/jm1008659
BindingDB Entry DOI: 10.7270/Q23X87N9
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50336719
PNG
(4-(3,3-Dimethyl-butyrylamino)-5-fluoro-2-methoxy-N...)
Show SMILES COc1c(F)c(NC(=O)CC(C)(C)C)ccc1C(=O)Nc1nccs1
Show InChI InChI=1S/C17H20FN3O3S/c1-17(2,3)9-12(22)20-11-6-5-10(14(24-4)13(11)18)15(23)21-16-19-7-8-25-16/h5-8H,9H2,1-4H3,(H,20,22)(H,19,21,23)
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12n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting


J Med Chem 54: 751-64 (2012)


Article DOI: 10.1021/jm1008659
BindingDB Entry DOI: 10.7270/Q23X87N9
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50336717
PNG
(4-(3,3-Dimethyl-butyrylamino)-3-methoxy-N-thiazol-...)
Show SMILES COc1cc(ccc1NC(=O)CC(C)(C)C)C(=O)Nc1nccs1
Show InChI InChI=1S/C17H21N3O3S/c1-17(2,3)10-14(21)19-12-6-5-11(9-13(12)23-4)15(22)20-16-18-7-8-24-16/h5-9H,10H2,1-4H3,(H,19,21)(H,18,20,22)
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17n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting


J Med Chem 54: 751-64 (2012)


Article DOI: 10.1021/jm1008659
BindingDB Entry DOI: 10.7270/Q23X87N9
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50336714
PNG
(4-(3,3-Dimethyl-butyrylamino)-3-methyl-N-thiazol-2...)
Show SMILES Cc1cc(ccc1NC(=O)CC(C)(C)C)C(=O)Nc1nccs1
Show InChI InChI=1S/C17H21N3O2S/c1-11-9-12(15(22)20-16-18-7-8-23-16)5-6-13(11)19-14(21)10-17(2,3)4/h5-9H,10H2,1-4H3,(H,19,21)(H,18,20,22)
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19n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting


J Med Chem 54: 751-64 (2012)


Article DOI: 10.1021/jm1008659
BindingDB Entry DOI: 10.7270/Q23X87N9
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50336723
PNG
(3-Chloro-4-(3,3-dimethyl-butyrylamino)-N-thiazol-2...)
Show SMILES CC(C)(C)CC(=O)Nc1ccc(cc1Cl)C(=O)Nc1nccs1
Show InChI InChI=1S/C16H18ClN3O2S/c1-16(2,3)9-13(21)19-12-5-4-10(8-11(12)17)14(22)20-15-18-6-7-23-15/h4-8H,9H2,1-3H3,(H,19,21)(H,18,20,22)
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22n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting


J Med Chem 54: 751-64 (2012)


Article DOI: 10.1021/jm1008659
BindingDB Entry DOI: 10.7270/Q23X87N9
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50336720
PNG
(CHEMBL1671923 | N-(5-Chloro-thiazol-2-yl)-4-(3,3-d...)
Show SMILES CC(C)(C)CC(=O)Nc1ccc(cc1)C(=O)Nc1ncc(Cl)s1
Show InChI InChI=1S/C16H18ClN3O2S/c1-16(2,3)8-13(21)19-11-6-4-10(5-7-11)14(22)20-15-18-9-12(17)23-15/h4-7,9H,8H2,1-3H3,(H,19,21)(H,18,20,22)
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28n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting


J Med Chem 54: 751-64 (2012)


Article DOI: 10.1021/jm1008659
BindingDB Entry DOI: 10.7270/Q23X87N9
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50336713
PNG
(3-Chloro-4-(3,3-dimethyl-butyrylamino)-5-methyl-N-...)
Show SMILES Cc1cc(cc(Cl)c1NC(=O)CC(C)(C)C)C(=O)Nc1nccs1
Show InChI InChI=1S/C17H20ClN3O2S/c1-10-7-11(15(23)21-16-19-5-6-24-16)8-12(18)14(10)20-13(22)9-17(2,3)4/h5-8H,9H2,1-4H3,(H,20,22)(H,19,21,23)
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32n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting


J Med Chem 54: 751-64 (2012)


Article DOI: 10.1021/jm1008659
BindingDB Entry DOI: 10.7270/Q23X87N9
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50336729
PNG
(4-(3,3-Dimethyl-butyrylamino)-N-thiazol-2-yl-benza...)
Show SMILES CC(C)(C)CC(=O)Nc1ccc(cc1)C(=O)Nc1nccs1
Show InChI InChI=1S/C16H19N3O2S/c1-16(2,3)10-13(20)18-12-6-4-11(5-7-12)14(21)19-15-17-8-9-22-15/h4-9H,10H2,1-3H3,(H,18,20)(H,17,19,21)
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36n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting


J Med Chem 54: 751-64 (2012)


Article DOI: 10.1021/jm1008659
BindingDB Entry DOI: 10.7270/Q23X87N9
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50336709
PNG
(4-(3,3-Dimethyl-butyrylamino)-2-methoxy-N-thiazol-...)
Show SMILES COc1cc(NC(=O)CC(C)(C)C)ccc1C(=O)Nc1nccs1
Show InChI InChI=1S/C17H21N3O3S/c1-17(2,3)10-14(21)19-11-5-6-12(13(9-11)23-4)15(22)20-16-18-7-8-24-16/h5-9H,10H2,1-4H3,(H,19,21)(H,18,20,22)
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50n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting


J Med Chem 54: 751-64 (2012)


Article DOI: 10.1021/jm1008659
BindingDB Entry DOI: 10.7270/Q23X87N9
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50176050
PNG
(8-(3,4-dimethoxystyryl)-1,3-diethyl-7-methyl-1H-pu...)
Show SMILES CCn1c2nc(\C=C\c3ccc(OC)c(OC)c3)n(C)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+
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72n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting


J Med Chem 54: 751-64 (2012)


Article DOI: 10.1021/jm1008659
BindingDB Entry DOI: 10.7270/Q23X87N9
More data for this
Ligand-Target Pair
Neurotensin receptor 3


(Homo sapiens (Human))
BDBM159226
PNG
(US10195186, Example 46 | US9682967, 44)
Show SMILES Cc1nccc(NC(=O)c2ccc(cc2C(O)=O)C(F)(F)F)n1
Show InChI InChI=1S/C14H10F3N3O3/c1-7-18-5-4-11(19-7)20-12(21)9-3-2-8(14(15,16)17)6-10(9)13(22)23/h2-6H,1H3,(H,22,23)(H,18,19,20,21)
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US Patent
84n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

US Patent


Assay Description
The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% ...


US Patent US10195186 (2019)

More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50336728
PNG
(4-(3-Methyl-butyrylamino)-N-thiazol-2-yl-benzamide...)
Show SMILES CC(C)CC(=O)Nc1ccc(cc1)C(=O)Nc1nccs1
Show InChI InChI=1S/C15H17N3O2S/c1-10(2)9-13(19)17-12-5-3-11(4-6-12)14(20)18-15-16-7-8-21-15/h3-8,10H,9H2,1-2H3,(H,17,19)(H,16,18,20)
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90n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting


J Med Chem 54: 751-64 (2012)


Article DOI: 10.1021/jm1008659
BindingDB Entry DOI: 10.7270/Q23X87N9
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50336727
PNG
(CHEMBL1671928 | N-(2,2-Dimethyl-propyl)-N'-thiazol...)
Show SMILES CC(C)(C)CNC(=O)c1ccc(cc1)C(=O)Nc1nccs1
Show InChI InChI=1S/C16H19N3O2S/c1-16(2,3)10-18-13(20)11-4-6-12(7-5-11)14(21)19-15-17-8-9-22-15/h4-9H,10H2,1-3H3,(H,18,20)(H,17,19,21)
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110n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting


J Med Chem 54: 751-64 (2012)


Article DOI: 10.1021/jm1008659
BindingDB Entry DOI: 10.7270/Q23X87N9
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50336710
PNG
(4-(3,3-Dimethyl-butyrylamino)-N-(5-methyl-thiazol-...)
Show SMILES Cc1cnc(NC(=O)c2ccc(NC(=O)CC(C)(C)C)cc2)s1
Show InChI InChI=1S/C17H21N3O2S/c1-11-10-18-16(23-11)20-15(22)12-5-7-13(8-6-12)19-14(21)9-17(2,3)4/h5-8,10H,9H2,1-4H3,(H,19,21)(H,18,20,22)
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120n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting


J Med Chem 54: 751-64 (2012)


Article DOI: 10.1021/jm1008659
BindingDB Entry DOI: 10.7270/Q23X87N9
More data for this
Ligand-Target Pair
Neurotensin receptor 3


(Homo sapiens (Human))
BDBM50445042
PNG
(CHEMBL3098767 | US10195186, Example 7 | US9682967,...)
Show SMILES Cc1ccc(NC(=O)c2ccc(cc2C(O)=O)C(F)(F)F)nc1C
Show InChI InChI=1S/C16H13F3N2O3/c1-8-3-6-13(20-9(8)2)21-14(22)11-5-4-10(16(17,18)19)7-12(11)15(23)24/h3-7H,1-2H3,(H,23,24)(H,20,21,22)
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162n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

US Patent


Assay Description
The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% ...


US Patent US10195186 (2019)

More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50336726
PNG
(2-Chloro-4-(3,3-dimethyl-butyrylamino)-N-thiazol-2...)
Show SMILES CC(C)(C)CC(=O)Nc1ccc(C(=O)Nc2nccs2)c(Cl)c1
Show InChI InChI=1S/C16H18ClN3O2S/c1-16(2,3)9-13(21)19-10-4-5-11(12(17)8-10)14(22)20-15-18-6-7-23-15/h4-8H,9H2,1-3H3,(H,19,21)(H,18,20,22)
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180n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting


J Med Chem 54: 751-64 (2012)


Article DOI: 10.1021/jm1008659
BindingDB Entry DOI: 10.7270/Q23X87N9
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50336725
PNG
(4-pentanamido-N-(thiazol-2-yl)benzamide | CHEMBL16...)
Show SMILES CCCCC(=O)Nc1ccc(cc1)C(=O)Nc1nccs1
Show InChI InChI=1S/C15H17N3O2S/c1-2-3-4-13(19)17-12-7-5-11(6-8-12)14(20)18-15-16-9-10-21-15/h5-10H,2-4H2,1H3,(H,17,19)(H,16,18,20)
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190n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting


J Med Chem 54: 751-64 (2012)


Article DOI: 10.1021/jm1008659
BindingDB Entry DOI: 10.7270/Q23X87N9
More data for this
Ligand-Target Pair
Neurotensin receptor 3


(Homo sapiens (Human))
BDBM50445055
PNG
(CHEMBL3098744 | US10195186, Example 45 | US9682967...)
Show SMILES CC(C)c1ccc(C(=O)Nc2cccc(C)n2)c(c1)C(O)=O
Show InChI InChI=1S/C17H18N2O3/c1-10(2)12-7-8-13(14(9-12)17(21)22)16(20)19-15-6-4-5-11(3)18-15/h4-10H,1-3H3,(H,21,22)(H,18,19,20)
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190n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

US Patent


Assay Description
The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% ...


US Patent US10195186 (2019)

More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50336724
PNG
(4-(3,3-Dimethyl-butyrylamino)-2-methyl-N-thiazol-2...)
Show SMILES Cc1cc(NC(=O)CC(C)(C)C)ccc1C(=O)Nc1nccs1
Show InChI InChI=1S/C17H21N3O2S/c1-11-9-12(19-14(21)10-17(2,3)4)5-6-13(11)15(22)20-16-18-7-8-23-16/h5-9H,10H2,1-4H3,(H,19,21)(H,18,20,22)
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200n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting


J Med Chem 54: 751-64 (2012)


Article DOI: 10.1021/jm1008659
BindingDB Entry DOI: 10.7270/Q23X87N9
More data for this
Ligand-Target Pair
Sortilin


(Mouse)
BDBM50445054
PNG
(CHEMBL3098745 | US10195186, Example 1 | US9682967,...)
Show SMILES Cc1cccc(NC(=O)c2ccc(cc2C(O)=O)C(F)(F)F)n1
Show InChI InChI=1S/C15H11F3N2O3/c1-8-3-2-4-12(19-8)20-13(21)10-6-5-9(15(16,17)18)7-11(10)14(22)23/h2-7H,1H3,(H,22,23)(H,19,20,21)
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210n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

US Patent


Assay Description
The Sortilin assay was performed in total volume of 40 μl in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and ...


US Patent US10195186 (2019)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50336723
PNG
(3-Chloro-4-(3,3-dimethyl-butyrylamino)-N-thiazol-2...)
Show SMILES CC(C)(C)CC(=O)Nc1ccc(cc1Cl)C(=O)Nc1nccs1
Show InChI InChI=1S/C16H18ClN3O2S/c1-16(2,3)9-13(21)19-12-5-4-10(8-11(12)17)14(22)20-15-18-6-7-23-15/h4-8H,9H2,1-3H3,(H,19,21)(H,18,20,22)
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210n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 30 mins by scintillation counting


J Med Chem 54: 751-64 (2012)


Article DOI: 10.1021/jm1008659
BindingDB Entry DOI: 10.7270/Q23X87N9
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50336722
PNG
(2-methyl-N-(4-(thiazol-2-ylcarbamoyl)phenyl)benzam...)
Show SMILES Cc1ccccc1C(=O)Nc1ccc(cc1)C(=O)Nc1nccs1
Show InChI InChI=1S/C18H15N3O2S/c1-12-4-2-3-5-15(12)17(23)20-14-8-6-13(7-9-14)16(22)21-18-19-10-11-24-18/h2-11H,1H3,(H,20,23)(H,19,21,22)
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220n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting


J Med Chem 54: 751-64 (2012)


Article DOI: 10.1021/jm1008659
BindingDB Entry DOI: 10.7270/Q23X87N9
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50336721
PNG
(4-(3,3-Dimethyl-butyrylamino)-N-(4,5-dimethyl-thia...)
Show SMILES Cc1nc(NC(=O)c2ccc(NC(=O)CC(C)(C)C)cc2)sc1C
Show InChI InChI=1S/C18H23N3O2S/c1-11-12(2)24-17(19-11)21-16(23)13-6-8-14(9-7-13)20-15(22)10-18(3,4)5/h6-9H,10H2,1-5H3,(H,20,22)(H,19,21,23)
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220n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting


J Med Chem 54: 751-64 (2012)


Article DOI: 10.1021/jm1008659
BindingDB Entry DOI: 10.7270/Q23X87N9
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50336719
PNG
(4-(3,3-Dimethyl-butyrylamino)-5-fluoro-2-methoxy-N...)
Show SMILES COc1c(F)c(NC(=O)CC(C)(C)C)ccc1C(=O)Nc1nccs1
Show InChI InChI=1S/C17H20FN3O3S/c1-17(2,3)9-12(22)20-11-6-5-10(14(24-4)13(11)18)15(23)21-16-19-7-8-25-16/h5-8H,9H2,1-4H3,(H,20,22)(H,19,21,23)
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220n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 30 mins by scintillation counting


J Med Chem 54: 751-64 (2012)


Article DOI: 10.1021/jm1008659
BindingDB Entry DOI: 10.7270/Q23X87N9
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50336720
PNG
(CHEMBL1671923 | N-(5-Chloro-thiazol-2-yl)-4-(3,3-d...)
Show SMILES CC(C)(C)CC(=O)Nc1ccc(cc1)C(=O)Nc1ncc(Cl)s1
Show InChI InChI=1S/C16H18ClN3O2S/c1-16(2,3)8-13(21)19-11-6-4-10(5-7-11)14(22)20-15-18-9-12(17)23-15/h4-7,9H,8H2,1-3H3,(H,19,21)(H,18,20,22)
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220n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 30 mins by scintillation counting


J Med Chem 54: 751-64 (2012)


Article DOI: 10.1021/jm1008659
BindingDB Entry DOI: 10.7270/Q23X87N9
More data for this
Ligand-Target Pair
Neurotensin receptor 3


(Homo sapiens (Human))
BDBM159140
PNG
(US10195186, Example 18 | US9682967, 18)
Show SMILES Cc1ncc(NC(=O)c2ccc(cc2C(O)=O)C(F)(F)F)nc1C
Show InChI InChI=1S/C15H12F3N3O3/c1-7-8(2)20-12(6-19-7)21-13(22)10-4-3-9(15(16,17)18)5-11(10)14(23)24/h3-6H,1-2H3,(H,23,24)(H,20,21,22)
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229n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

US Patent


Assay Description
The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% ...


US Patent US10195186 (2019)

More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50336715
PNG
(4-(3,3-Dimethyl-butyrylamino)-3,5-difluoro-N-thiaz...)
Show SMILES CC(C)(C)CC(=O)Nc1c(F)cc(cc1F)C(=O)Nc1nccs1
Show InChI InChI=1S/C16H17F2N3O2S/c1-16(2,3)8-12(22)20-13-10(17)6-9(7-11(13)18)14(23)21-15-19-4-5-24-15/h4-7H,8H2,1-3H3,(H,20,22)(H,19,21,23)
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260n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-MRS1754 from human recombinant adenosine A2B receptor expressed in HEK293 cells after 60 mins


J Med Chem 54: 751-64 (2012)


Article DOI: 10.1021/jm1008659
BindingDB Entry DOI: 10.7270/Q23X87N9
More data for this
Ligand-Target Pair
Neurotensin receptor 3


(Homo sapiens (Human))
BDBM159213
PNG
(US10195186, Example 44 | US9682967, 42)
Show SMILES CC(=C)c1ccc(C(=O)Nc2cccc(C)n2)c(c1)C(O)=O
Show InChI InChI=1S/C17H16N2O3/c1-10(2)12-7-8-13(14(9-12)17(21)22)16(20)19-15-6-4-5-11(3)18-15/h4-9H,1H2,2-3H3,(H,21,22)(H,18,19,20)
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286n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

US Patent


Assay Description
The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% ...


US Patent US10195186 (2019)

More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50336718
PNG
(4-Isobutyrylamino-N-thiazol-2-yl-benzamide | CHEMB...)
Show SMILES CC(C)C(=O)Nc1ccc(cc1)C(=O)Nc1nccs1
Show InChI InChI=1S/C14H15N3O2S/c1-9(2)12(18)16-11-5-3-10(4-6-11)13(19)17-14-15-7-8-20-14/h3-9H,1-2H3,(H,16,18)(H,15,17,19)
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300n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting


J Med Chem 54: 751-64 (2012)


Article DOI: 10.1021/jm1008659
BindingDB Entry DOI: 10.7270/Q23X87N9
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50336717
PNG
(4-(3,3-Dimethyl-butyrylamino)-3-methoxy-N-thiazol-...)
Show SMILES COc1cc(ccc1NC(=O)CC(C)(C)C)C(=O)Nc1nccs1
Show InChI InChI=1S/C17H21N3O3S/c1-17(2,3)10-14(21)19-12-6-5-11(9-13(12)23-4)15(22)20-16-18-7-8-24-16/h5-9H,10H2,1-4H3,(H,19,21)(H,18,20,22)
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340n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 30 mins by scintillation counting


J Med Chem 54: 751-64 (2012)


Article DOI: 10.1021/jm1008659
BindingDB Entry DOI: 10.7270/Q23X87N9
More data for this
Ligand-Target Pair
Neurotensin receptor 3


(Homo sapiens (Human))
BDBM159138
PNG
(US10195186, Example 16 | US9682967, 16)
Show SMILES OC(=O)c1cc(ccc1C(=O)Nc1ncc(cc1Cl)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C15H7ClF6N2O3/c16-10-4-7(15(20,21)22)5-23-11(10)24-12(25)8-2-1-6(14(17,18)19)3-9(8)13(26)27/h1-5H,(H,26,27)(H,23,24,25)
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343n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

US Patent


Assay Description
The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% ...


US Patent US10195186 (2019)

More data for this
Ligand-Target Pair
Neurotensin receptor 3


(Homo sapiens (Human))
BDBM159139
PNG
(US10195186, Example 17 | US9682967, 17)
Show SMILES Cc1ccnc(NC(=O)c2ccc(cc2C(O)=O)C(F)(F)F)n1
Show InChI InChI=1S/C14H10F3N3O3/c1-7-4-5-18-13(19-7)20-11(21)9-3-2-8(14(15,16)17)6-10(9)12(22)23/h2-6H,1H3,(H,22,23)(H,18,19,20,21)
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343n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

US Patent


Assay Description
The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% ...


US Patent US10195186 (2019)

More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50336716
PNG
(4-Butyrylamino-N-thiazol-2-yl-benzamide | CHEMBL16...)
Show SMILES CCCC(=O)Nc1ccc(cc1)C(=O)Nc1nccs1
Show InChI InChI=1S/C14H15N3O2S/c1-2-3-12(18)16-11-6-4-10(5-7-11)13(19)17-14-15-8-9-20-14/h4-9H,2-3H2,1H3,(H,16,18)(H,15,17,19)
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350n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting


J Med Chem 54: 751-64 (2012)


Article DOI: 10.1021/jm1008659
BindingDB Entry DOI: 10.7270/Q23X87N9
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50336715
PNG
(4-(3,3-Dimethyl-butyrylamino)-3,5-difluoro-N-thiaz...)
Show SMILES CC(C)(C)CC(=O)Nc1c(F)cc(cc1F)C(=O)Nc1nccs1
Show InChI InChI=1S/C16H17F2N3O2S/c1-16(2,3)8-12(22)20-13-10(17)6-9(7-11(13)18)14(23)21-15-19-4-5-24-15/h4-7H,8H2,1-3H3,(H,20,22)(H,19,21,23)
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410n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 30 mins by scintillation counting


J Med Chem 54: 751-64 (2012)


Article DOI: 10.1021/jm1008659
BindingDB Entry DOI: 10.7270/Q23X87N9
More data for this
Ligand-Target Pair
Neurotensin receptor 3


(Homo sapiens (Human))
BDBM50445054
PNG
(CHEMBL3098745 | US10195186, Example 1 | US9682967,...)
Show SMILES Cc1cccc(NC(=O)c2ccc(cc2C(O)=O)C(F)(F)F)n1
Show InChI InChI=1S/C15H11F3N2O3/c1-8-3-2-4-12(19-8)20-13(21)10-6-5-9(15(16,17)18)7-11(10)14(22)23/h2-7H,1H3,(H,22,23)(H,19,20,21)
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429n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

US Patent


Assay Description
The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% ...


US Patent US10195186 (2019)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neurotensin receptor 3


(Homo sapiens (Human))
BDBM159123
PNG
(US10195186, Example 11 | US9682967, 11)
Show SMILES Cc1ccc(NC(=O)c2cc(Cl)c(Cl)cc2C(O)=O)nc1C
Show InChI InChI=1S/C15H12Cl2N2O3/c1-7-3-4-13(18-8(7)2)19-14(20)9-5-11(16)12(17)6-10(9)15(21)22/h3-6H,1-2H3,(H,21,22)(H,18,19,20)
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457n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

US Patent


Assay Description
The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% ...


US Patent US10195186 (2019)

More data for this
Ligand-Target Pair
Neurotensin receptor 3


(Homo sapiens (Human))
BDBM159129
PNG
(US10195186, Example 13 | US9682967, 13)
Show SMILES Cc1nccc(NC(=O)c2cc(Cl)c(Cl)cc2C(O)=O)n1
Show InChI InChI=1S/C13H9Cl2N3O3/c1-6-16-3-2-11(17-6)18-12(19)7-4-9(14)10(15)5-8(7)13(20)21/h2-5H,1H3,(H,20,21)(H,16,17,18,19)
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457n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

US Patent


Assay Description
The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% ...


US Patent US10195186 (2019)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50336714
PNG
(4-(3,3-Dimethyl-butyrylamino)-3-methyl-N-thiazol-2...)
Show SMILES Cc1cc(ccc1NC(=O)CC(C)(C)C)C(=O)Nc1nccs1
Show InChI InChI=1S/C17H21N3O2S/c1-11-9-12(15(22)20-16-18-7-8-23-16)5-6-13(11)19-14(21)10-17(2,3)4/h5-9H,10H2,1-4H3,(H,19,21)(H,18,20,22)
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460n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 30 mins by scintillation counting


J Med Chem 54: 751-64 (2012)


Article DOI: 10.1021/jm1008659
BindingDB Entry DOI: 10.7270/Q23X87N9
More data for this
Ligand-Target Pair
Neurotensin receptor 3


(Homo sapiens (Human))
BDBM159178
PNG
(US10195186, Example 34 | US9682967, 32)
Show SMILES Cc1ccc(NC(=O)c2ccc(Br)cc2C(O)=O)nn1
Show InChI InChI=1S/C13H10BrN3O3/c1-7-2-5-11(17-16-7)15-12(18)9-4-3-8(14)6-10(9)13(19)20/h2-6H,1H3,(H,19,20)(H,15,17,18)
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467n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

US Patent


Assay Description
The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% ...


US Patent US10195186 (2019)

More data for this
Ligand-Target Pair
Neurotensin receptor 3


(Homo sapiens (Human))
BDBM159154
PNG
(US10195186, Example 23 | US9682967, 23)
Show SMILES Cc1ccc(NC(=O)c2ccc(Br)cc2C(O)=O)nc1C
Show InChI InChI=1S/C15H13BrN2O3/c1-8-3-6-13(17-9(8)2)18-14(19)11-5-4-10(16)7-12(11)15(20)21/h3-7H,1-2H3,(H,20,21)(H,17,18,19)
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543n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

US Patent


Assay Description
The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% ...


US Patent US10195186 (2019)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50336713
PNG
(3-Chloro-4-(3,3-dimethyl-butyrylamino)-5-methyl-N-...)
Show SMILES Cc1cc(cc(Cl)c1NC(=O)CC(C)(C)C)C(=O)Nc1nccs1
Show InChI InChI=1S/C17H20ClN3O2S/c1-10-7-11(15(23)21-16-19-5-6-24-16)8-12(18)14(10)20-13(22)9-17(2,3)4/h5-8H,9H2,1-4H3,(H,20,22)(H,19,21,23)
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580n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 30 mins by scintillation counting


J Med Chem 54: 751-64 (2012)


Article DOI: 10.1021/jm1008659
BindingDB Entry DOI: 10.7270/Q23X87N9
More data for this
Ligand-Target Pair
Neurotensin receptor 3


(Homo sapiens (Human))
BDBM159272
PNG
(US10195186, Example 50 | US9682967, 48)
Show SMILES OC(=O)c1cc(c(cc1C(=O)Nc1ccc2CCCCc2n1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C19H14F6N2O3/c20-18(21,22)12-7-10(11(17(29)30)8-13(12)19(23,24)25)16(28)27-15-6-5-9-3-1-2-4-14(9)26-15/h5-8H,1-4H2,(H,29,30)(H,26,27,28)
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599n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

US Patent


Assay Description
The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% ...


US Patent US10195186 (2019)

More data for this
Ligand-Target Pair
Neurotensin receptor 3


(Homo sapiens (Human))
BDBM159273
PNG
(US10195186, Example 51 | US9682967, 49)
Show SMILES Cc1ccc(NC(=O)c2cc(c(cc2C(O)=O)C(F)(F)F)C(F)(F)F)nc1C
Show InChI InChI=1S/C17H12F6N2O3/c1-7-3-4-13(24-8(7)2)25-14(26)9-5-11(16(18,19)20)12(17(21,22)23)6-10(9)15(27)28/h3-6H,1-2H3,(H,27,28)(H,24,25,26)
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614n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

US Patent


Assay Description
The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% ...


US Patent US10195186 (2019)

More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50336712
PNG
(4-(3,3-Dimethyl-butyrylamino)-3-fluoro-N-thiazol-2...)
Show SMILES CC(C)(C)CC(=O)Nc1ccc(cc1F)C(=O)Nc1nccs1
Show InChI InChI=1S/C16H18FN3O2S/c1-16(2,3)9-13(21)19-12-5-4-10(8-11(12)17)14(22)20-15-18-6-7-23-15/h4-8H,9H2,1-3H3,(H,19,21)(H,18,20,22)
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650n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 30 mins by scintillation counting


J Med Chem 54: 751-64 (2012)


Article DOI: 10.1021/jm1008659
BindingDB Entry DOI: 10.7270/Q23X87N9
More data for this
Ligand-Target Pair
Neurotensin receptor 3


(Homo sapiens (Human))
BDBM159121
PNG
(US10195186, Example 9 | US9682967, 9)
Show SMILES Cc1cc(NC(=O)c2ccc(cc2C(O)=O)C(F)(F)F)ccn1
Show InChI InChI=1S/C15H11F3N2O3/c1-8-6-10(4-5-19-8)20-13(21)11-3-2-9(15(16,17)18)7-12(11)14(22)23/h2-7H,1H3,(H,22,23)(H,19,20,21)
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667n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

US Patent


Assay Description
The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% ...


US Patent US10195186 (2019)

More data for this
Ligand-Target Pair
Neurotensin receptor 3


(Homo sapiens (Human))
BDBM50445044
PNG
(CHEMBL3098765 | US10195186, Example 36 | US9682967...)
Show SMILES Cc1nccc(NC(=O)c2ccc(Br)cc2C(O)=O)n1
Show InChI InChI=1S/C13H10BrN3O3/c1-7-15-5-4-11(16-7)17-12(18)9-3-2-8(14)6-10(9)13(19)20/h2-6H,1H3,(H,19,20)(H,15,16,17,18)
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714n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

US Patent


Assay Description
The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% ...


US Patent US10195186 (2019)

More data for this
Ligand-Target Pair
Neurotensin receptor 3


(Homo sapiens (Human))
BDBM50445041
PNG
(CHEMBL3098768 | US10195186, Example 48 | US9682967...)
Show SMILES OC(=O)c1cc(ccc1C(=O)Nc1ccc2CCCCc2n1)C(F)(F)F
Show InChI InChI=1S/C18H15F3N2O3/c19-18(20,21)11-6-7-12(13(9-11)17(25)26)16(24)23-15-8-5-10-3-1-2-4-14(10)22-15/h5-9H,1-4H2,(H,25,26)(H,22,23,24)
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721n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

US Patent


Assay Description
The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% ...


US Patent US10195186 (2019)

More data for this
Ligand-Target Pair
Neurotensin receptor 3


(Homo sapiens (Human))
BDBM159271
PNG
(US10195186, Example 49 | US9682967, 47)
Show SMILES Cc1cccc(NC(=O)c2cc(c(cc2C(O)=O)C(F)(F)F)C(F)(F)F)n1
Show InChI InChI=1S/C16H10F6N2O3/c1-7-3-2-4-12(23-7)24-13(25)8-5-10(15(17,18)19)11(16(20,21)22)6-9(8)14(26)27/h2-6H,1H3,(H,26,27)(H,23,24,25)
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734n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

US Patent


Assay Description
The Sortilin assay was performed in total volume of 40 ul in 50 mM HEPES pH 7.4 assay buffer containing 100 mM NaCl, 2.0 mM CaCl2, 0.1% BSA and 0.1% ...


US Patent US10195186 (2019)

More data for this
Ligand-Target Pair
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