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PubMed code 24355129

Compile data set for download or QSAR
Found 21 hits of Enzyme Inhibition Constant Data   
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
Sortilin


(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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n/an/a 100n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-neurotensin from sortilin (unknown origin) incubated 30 mins prior to [3H]-neurotensin addition measured after 6 hrs by scintill...


Bioorg Med Chem Lett 24: 177-80 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.046
BindingDB Entry DOI: 10.7270/Q2RN39BB
More data for this
Ligand-Target Pair
Sortilin


(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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n/an/a 170n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-neurotensin from sortilin (unknown origin) incubated 30 mins prior to [3H]-neurotensin addition measured after 6 hrs by scintill...


Bioorg Med Chem Lett 24: 177-80 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.046
BindingDB Entry DOI: 10.7270/Q2RN39BB
More data for this
Ligand-Target Pair
Sortilin


(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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n/an/a 330n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-neurotensin from sortilin (unknown origin) incubated 30 mins prior to [3H]-neurotensin addition measured after 6 hrs by scintill...


Bioorg Med Chem Lett 24: 177-80 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.046
BindingDB Entry DOI: 10.7270/Q2RN39BB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sortilin


(Homo sapiens (Human))
BDBM50130880
PNG
(CHEMBL407196 | NT(1-13) | neurotensin | pGlu-Leu-T...)
Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6](=O)-[#7]-1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C78H121N21O20/c1-7-43(6)63(73(115)96-57(76(118)119)37-42(4)5)97-70(112)55(39-45-21-25-47(101)26-22-45)95-72(114)59-18-13-35-99(59)75(117)52(16-11-33-86-78(83)84)90-64(106)48(15-10-32-85-77(81)82)89-71(113)58-17-12-34-98(58)74(116)51(14-8-9-31-79)91-69(111)56(40-60(80)102)94-66(108)50(28-30-62(104)105)88-68(110)54(38-44-19-23-46(100)24-20-44)93-67(109)53(36-41(2)3)92-65(107)49-27-29-61(103)87-49/h19-26,41-43,48-59,63,100-101H,7-18,27-40,79H2,1-6H3,(H2,80,102)(H,87,103)(H,88,110)(H,89,113)(H,90,106)(H,91,111)(H,92,107)(H,93,109)(H,94,108)(H,95,114)(H,96,115)(H,97,112)(H,104,105)(H,118,119)(H4,81,82,85)(H4,83,84,86)/t43-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,63-/m0/s1
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n/an/a 360n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-neurotensin from human sortilin incubated 30 mins prior to [3H]-neurotensin addition measured after 6 hrs by scintillation proxi...


Bioorg Med Chem Lett 24: 177-80 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.046
BindingDB Entry DOI: 10.7270/Q2RN39BB
More data for this
Ligand-Target Pair
Sortilin


(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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n/an/a 490n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-neurotensin from sortilin (unknown origin) incubated 30 mins prior to [3H]-neurotensin addition measured after 6 hrs by scintill...


Bioorg Med Chem Lett 24: 177-80 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.046
BindingDB Entry DOI: 10.7270/Q2RN39BB
More data for this
Ligand-Target Pair
Sortilin


(Homo sapiens (Human))
BDBM50445058
PNG
(CHEMBL3098741 | US10195186, Example 2 | US9682967,...)
Show SMILES Cc1cccc(NC(=O)c2ccc(Br)cc2C(O)=O)n1
Show InChI InChI=1S/C14H11BrN2O3/c1-8-3-2-4-12(16-8)17-13(18)10-6-5-9(15)7-11(10)14(19)20/h2-7H,1H3,(H,19,20)(H,16,17,18)
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n/an/a 710n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-neurotensin from sortilin (unknown origin) incubated 30 mins prior to [3H]-neurotensin addition measured after 6 hrs by scintill...


Bioorg Med Chem Lett 24: 177-80 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.046
BindingDB Entry DOI: 10.7270/Q2RN39BB
More data for this
Ligand-Target Pair
Sortilin


(Homo sapiens (Human))
BDBM50445051
PNG
(CHEMBL3098752 | US10195186, Example 5 | US9682967,...)
Show SMILES Cc1cccc(NC(=O)c2cc(Cl)c(Cl)cc2C(O)=O)n1
Show InChI InChI=1S/C14H10Cl2N2O3/c1-7-3-2-4-12(17-7)18-13(19)8-5-10(15)11(16)6-9(8)14(20)21/h2-6H,1H3,(H,20,21)(H,17,18,19)
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n/an/a 830n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-neurotensin from sortilin (unknown origin) incubated 30 mins prior to [3H]-neurotensin addition measured after 6 hrs by scintill...


Bioorg Med Chem Lett 24: 177-80 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.046
BindingDB Entry DOI: 10.7270/Q2RN39BB
More data for this
Ligand-Target Pair
Sortilin


(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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n/an/a 1.10E+3n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-neurotensin from sortilin (unknown origin) incubated 30 mins prior to [3H]-neurotensin addition measured after 6 hrs by scintill...


Bioorg Med Chem Lett 24: 177-80 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.046
BindingDB Entry DOI: 10.7270/Q2RN39BB
More data for this
Ligand-Target Pair
Sortilin


(Homo sapiens (Human))
BDBM50445043
PNG
(CHEMBL3098766 | US10195186, Example 39 | US9682967...)
Show SMILES COc1cccc(NC(=O)c2ccc(cc2C(O)=O)C(F)(F)F)n1
Show InChI InChI=1S/C15H11F3N2O4/c1-24-12-4-2-3-11(19-12)20-13(21)9-6-5-8(15(16,17)18)7-10(9)14(22)23/h2-7H,1H3,(H,22,23)(H,19,20,21)
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n/an/a 1.30E+3n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-neurotensin from sortilin (unknown origin) incubated 30 mins prior to [3H]-neurotensin addition measured after 6 hrs by scintill...


Bioorg Med Chem Lett 24: 177-80 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.046
BindingDB Entry DOI: 10.7270/Q2RN39BB
More data for this
Ligand-Target Pair
Sortilin


(Homo sapiens (Human))
BDBM50445057
PNG
(CHEMBL3098742 | US10195186, Example 4 | US9682967,...)
Show SMILES Cc1cccc(NC(=O)c2ccc(Cl)cc2C(O)=O)n1
Show InChI InChI=1S/C14H11ClN2O3/c1-8-3-2-4-12(16-8)17-13(18)10-6-5-9(15)7-11(10)14(19)20/h2-7H,1H3,(H,19,20)(H,16,17,18)
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n/an/a 1.40E+3n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-neurotensin from sortilin (unknown origin) incubated 30 mins prior to [3H]-neurotensin addition measured after 6 hrs by scintill...


Bioorg Med Chem Lett 24: 177-80 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.046
BindingDB Entry DOI: 10.7270/Q2RN39BB
More data for this
Ligand-Target Pair
Sortilin


(Homo sapiens (Human))
BDBM50445047
PNG
(CHEMBL3098760 | US10195186, Example 22 | US9682967...)
Show SMILES OC(=O)c1cc(Br)ccc1C(=O)Nc1cccc(Cl)n1
Show InChI InChI=1S/C13H8BrClN2O3/c14-7-4-5-8(9(6-7)13(19)20)12(18)17-11-3-1-2-10(15)16-11/h1-6H,(H,19,20)(H,16,17,18)
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n/an/a 1.60E+3n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-neurotensin from sortilin (unknown origin) incubated 30 mins prior to [3H]-neurotensin addition measured after 6 hrs by scintill...


Bioorg Med Chem Lett 24: 177-80 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.046
BindingDB Entry DOI: 10.7270/Q2RN39BB
More data for this
Ligand-Target Pair
Sortilin


(Homo sapiens (Human))
BDBM50445053
PNG
(CHEMBL3098746)
Show SMILES Cc1cccc(NC(=O)c2ccc(cc2C(O)=O)[N+]([O-])=O)n1
Show InChI InChI=1S/C14H11N3O5/c1-8-3-2-4-12(15-8)16-13(18)10-6-5-9(17(21)22)7-11(10)14(19)20/h2-7H,1H3,(H,19,20)(H,15,16,18)
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n/an/a 1.70E+3n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-neurotensin from sortilin (unknown origin) incubated 30 mins prior to [3H]-neurotensin addition measured after 6 hrs by scintill...


Bioorg Med Chem Lett 24: 177-80 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.046
BindingDB Entry DOI: 10.7270/Q2RN39BB
More data for this
Ligand-Target Pair
Sortilin


(Homo sapiens (Human))
BDBM50445045
PNG
(CHEMBL3098764 | US10195186, Example 25 | US9682967...)
Show SMILES Cc1cc(NC(=O)c2ccc(Br)cc2C(O)=O)ccn1
Show InChI InChI=1S/C14H11BrN2O3/c1-8-6-10(4-5-16-8)17-13(18)11-3-2-9(15)7-12(11)14(19)20/h2-7H,1H3,(H,19,20)(H,16,17,18)
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n/an/a 1.80E+3n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-neurotensin from sortilin (unknown origin) incubated 30 mins prior to [3H]-neurotensin addition measured after 6 hrs by scintill...


Bioorg Med Chem Lett 24: 177-80 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.046
BindingDB Entry DOI: 10.7270/Q2RN39BB
More data for this
Ligand-Target Pair
Sortilin


(Homo sapiens (Human))
BDBM50445046
PNG
(CHEMBL3098761 | US10195186, Example 24 | US9682967...)
Show SMILES Cc1ccnc(NC(=O)c2ccc(Br)cc2C(O)=O)c1
Show InChI InChI=1S/C14H11BrN2O3/c1-8-4-5-16-12(6-8)17-13(18)10-3-2-9(15)7-11(10)14(19)20/h2-7H,1H3,(H,19,20)(H,16,17,18)
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n/an/a 2.40E+3n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-neurotensin from sortilin (unknown origin) incubated 30 mins prior to [3H]-neurotensin addition measured after 6 hrs by scintill...


Bioorg Med Chem Lett 24: 177-80 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.046
BindingDB Entry DOI: 10.7270/Q2RN39BB
More data for this
Ligand-Target Pair
Sortilin


(Homo sapiens (Human))
BDBM50445050
PNG
(CHEMBL3098753 | US10195186, Example 15 | US9682967...)
Show SMILES Cc1cccc(NC(=O)c2cc(C)c(C)cc2C(O)=O)n1
Show InChI InChI=1S/C16H16N2O3/c1-9-7-12(13(16(20)21)8-10(9)2)15(19)18-14-6-4-5-11(3)17-14/h4-8H,1-3H3,(H,20,21)(H,17,18,19)
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n/an/a 3.40E+3n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-neurotensin from sortilin (unknown origin) incubated 30 mins prior to [3H]-neurotensin addition measured after 6 hrs by scintill...


Bioorg Med Chem Lett 24: 177-80 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.046
BindingDB Entry DOI: 10.7270/Q2RN39BB
More data for this
Ligand-Target Pair
Sortilin


(Homo sapiens (Human))
BDBM50445048
PNG
(CHEMBL3098759 | US10195186, Example 21 | US9682967...)
Show SMILES OC(=O)c1cc(Br)ccc1C(=O)Nc1ccccn1
Show InChI InChI=1S/C13H9BrN2O3/c14-8-4-5-9(10(7-8)13(18)19)12(17)16-11-3-1-2-6-15-11/h1-7H,(H,18,19)(H,15,16,17)
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n/an/a 3.60E+3n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-neurotensin from sortilin (unknown origin) incubated 30 mins prior to [3H]-neurotensin addition measured after 6 hrs by scintill...


Bioorg Med Chem Lett 24: 177-80 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.046
BindingDB Entry DOI: 10.7270/Q2RN39BB
More data for this
Ligand-Target Pair
Sortilin


(Homo sapiens (Human))
BDBM50445039
PNG
(CHEMBL3098769)
Show SMILES CC(C)C[C@H](NCc1c(O)ccc2c(C)cc(=O)oc12)C(O)=O |r|
Show InChI InChI=1S/C17H21NO5/c1-9(2)6-13(17(21)22)18-8-12-14(19)5-4-11-10(3)7-15(20)23-16(11)12/h4-5,7,9,13,18-19H,6,8H2,1-3H3,(H,21,22)/t13-/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-neurotensin from sortilin (unknown origin) incubated 30 mins prior to [3H]-neurotensin addition measured after 6 hrs by scintill...


Bioorg Med Chem Lett 24: 177-80 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.046
BindingDB Entry DOI: 10.7270/Q2RN39BB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sortilin


(Homo sapiens (Human))
BDBM50445049
PNG
(CHEMBL3098758)
Show SMILES Cc1cccc(NC(=O)c2ccc(Br)cc2C(O)=O)c1
Show InChI InChI=1S/C15H12BrNO3/c1-9-3-2-4-11(7-9)17-14(18)12-6-5-10(16)8-13(12)15(19)20/h2-8H,1H3,(H,17,18)(H,19,20)
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n/an/a 5.20E+3n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-neurotensin from sortilin (unknown origin) incubated 30 mins prior to [3H]-neurotensin addition measured after 6 hrs by scintill...


Bioorg Med Chem Lett 24: 177-80 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.046
BindingDB Entry DOI: 10.7270/Q2RN39BB
More data for this
Ligand-Target Pair
Sortilin


(Homo sapiens (Human))
BDBM50445056
PNG
(CHEMBL3098743 | US10195186, Example 3 | US9682967,...)
Show SMILES Cc1ccc(C(=O)Nc2cccc(C)n2)c(c1)C(O)=O
Show InChI InChI=1S/C15H14N2O3/c1-9-6-7-11(12(8-9)15(19)20)14(18)17-13-5-3-4-10(2)16-13/h3-8H,1-2H3,(H,19,20)(H,16,17,18)
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n/an/a 6.40E+3n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-neurotensin from sortilin (unknown origin) incubated 30 mins prior to [3H]-neurotensin addition measured after 6 hrs by scintill...


Bioorg Med Chem Lett 24: 177-80 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.046
BindingDB Entry DOI: 10.7270/Q2RN39BB
More data for this
Ligand-Target Pair
Sortilin


(Homo sapiens (Human))
BDBM50445040
PNG
(CHEMBL3098751)
Show SMILES Cc1cccc(NC(=O)c2cc(ccc2C(O)=O)C(F)(F)F)n1
Show InChI InChI=1S/C15H11F3N2O3/c1-8-3-2-4-12(19-8)20-13(21)11-7-9(15(16,17)18)5-6-10(11)14(22)23/h2-7H,1H3,(H,22,23)(H,19,20,21)
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n/an/a 9.10E+3n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-neurotensin from sortilin (unknown origin) incubated 30 mins prior to [3H]-neurotensin addition measured after 6 hrs by scintill...


Bioorg Med Chem Lett 24: 177-80 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.046
BindingDB Entry DOI: 10.7270/Q2RN39BB
More data for this
Ligand-Target Pair
Sortilin


(Homo sapiens (Human))
BDBM50445052
PNG
(CHEMBL3098748)
Show SMILES Cc1cccc(NC(=O)c2cc(Br)ccc2C(O)=O)n1
Show InChI InChI=1S/C14H11BrN2O3/c1-8-3-2-4-12(16-8)17-13(18)11-7-9(15)5-6-10(11)14(19)20/h2-7H,1H3,(H,19,20)(H,16,17,18)
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n/an/a 1.20E+4n/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-neurotensin from sortilin (unknown origin) incubated 30 mins prior to [3H]-neurotensin addition measured after 6 hrs by scintill...


Bioorg Med Chem Lett 24: 177-80 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.046
BindingDB Entry DOI: 10.7270/Q2RN39BB
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%