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Compile Data Set for Download or QSAR

Found 556 hits with Last Name = 'troxler' and Initial = 't'   
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
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM159251
PNG
(US9034874, 2.2)
Show SMILES O=C(OC1CCN(CC1)c1cc[nH]c(=O)c1)N1CCN(CC1)C1CCC1
Show InChI InChI=1S/C19H28N4O3/c24-18-14-16(4-7-20-18)21-8-5-17(6-9-21)26-19(25)23-12-10-22(11-13-23)15-2-1-3-15/h4,7,14-15,17H,1-3,5-6,8-13H2,(H,20,24)
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0.5n/an/an/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
The potency of compounds of the invention as H3 receptor antagonists can be assessed by measuring the blockade of (R)-alpha-methylhistamine-mediated ...


US Patent US9034874 (2015)


BindingDB Entry DOI: 10.7270/Q2C82819
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM159252
PNG
(US9034874, 2.3)
Show SMILES CC(C)N1CCN(CC1)C(=O)OC1CCN(CC1)c1cc[nH]c(=O)c1
Show InChI InChI=1S/C18H28N4O3/c1-14(2)20-9-11-22(12-10-20)18(24)25-16-4-7-21(8-5-16)15-3-6-19-17(23)13-15/h3,6,13-14,16H,4-5,7-12H2,1-2H3,(H,19,23)
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0.900n/an/an/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
The potency of compounds of the invention as H3 receptor antagonists can be assessed by measuring the blockade of (R)-alpha-methylhistamine-mediated ...


US Patent US9034874 (2015)


BindingDB Entry DOI: 10.7270/Q2C82819
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM159248
PNG
(US9034874, 1.5)
Show SMILES Cn1nc(ccc1=O)N1CCC(CC1)OC(=O)N1CCN(CC1)C1CCC1
Show InChI InChI=1S/C19H29N5O3/c1-21-18(25)6-5-17(20-21)23-9-7-16(8-10-23)27-19(26)24-13-11-22(12-14-24)15-3-2-4-15/h5-6,15-16H,2-4,7-14H2,1H3
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1.10n/an/an/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
The potency of compounds of the invention as H3 receptor antagonists can be assessed by measuring the blockade of (R)-alpha-methylhistamine-mediated ...


US Patent US9034874 (2015)


BindingDB Entry DOI: 10.7270/Q2C82819
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM159253
PNG
(US9034874, 3.1)
Show SMILES CC(C)N1CCN(CC1)C(=O)OC1CCN(CC1)c1ccc(=O)[nH]c1
Show InChI InChI=1S/C18H28N4O3/c1-14(2)20-9-11-22(12-10-20)18(24)25-16-5-7-21(8-6-16)15-3-4-17(23)19-13-15/h3-4,13-14,16H,5-12H2,1-2H3,(H,19,23)
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1.20n/an/an/an/an/an/a7.5n/a



NOVARTIS AG

US Patent


Assay Description
The affinity of compounds of the invention to the H3 receptor can be assessed by measuring displacement of binding of the radioligand [3H]-N-alpha -M...


US Patent US9034874 (2015)


BindingDB Entry DOI: 10.7270/Q2C82819
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM159246
PNG
(US9034874, 1.3)
Show SMILES CC(C)N1CCN(CC1)C(=O)OC1CCN(CC1)c1ccc(=O)[nH]n1
Show InChI InChI=1S/C17H27N5O3/c1-13(2)20-9-11-22(12-10-20)17(24)25-14-5-7-21(8-6-14)15-3-4-16(23)19-18-15/h3-4,13-14H,5-12H2,1-2H3,(H,19,23)
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1.20n/an/an/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
The potency of compounds of the invention as H3 receptor antagonists can be assessed by measuring the blockade of (R)-alpha-methylhistamine-mediated ...


US Patent US9034874 (2015)


BindingDB Entry DOI: 10.7270/Q2C82819
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM159244
PNG
(US9034874, 1.1)
Show SMILES O=C(OC1CCN(CC1)c1ccc(=O)[nH]n1)N1CCN(CC1)C1CCC1
Show InChI InChI=1S/C18H27N5O3/c24-17-5-4-16(19-20-17)22-8-6-15(7-9-22)26-18(25)23-12-10-21(11-13-23)14-2-1-3-14/h4-5,14-15H,1-3,6-13H2,(H,20,24)
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1.30n/an/an/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
The potency of compounds of the invention as H3 receptor antagonists can be assessed by measuring the blockade of (R)-alpha-methylhistamine-mediated ...


US Patent US9034874 (2015)


BindingDB Entry DOI: 10.7270/Q2C82819
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM159253
PNG
(US9034874, 3.1)
Show SMILES CC(C)N1CCN(CC1)C(=O)OC1CCN(CC1)c1ccc(=O)[nH]c1
Show InChI InChI=1S/C18H28N4O3/c1-14(2)20-9-11-22(12-10-20)18(24)25-16-5-7-21(8-6-16)15-3-4-17(23)19-13-15/h3-4,13-14,16H,5-12H2,1-2H3,(H,19,23)
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1.60n/an/an/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
The potency of compounds of the invention as H3 receptor antagonists can be assessed by measuring the blockade of (R)-alpha-methylhistamine-mediated ...


US Patent US9034874 (2015)


BindingDB Entry DOI: 10.7270/Q2C82819
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM159247
PNG
(US9034874, 1.4)
Show SMILES O=C(OC1CCN(CC1)c1ccc(=O)[nH]n1)N1CCN(CC1)C1CC1
Show InChI InChI=1S/C17H25N5O3/c23-16-4-3-15(18-19-16)21-7-5-14(6-8-21)25-17(24)22-11-9-20(10-12-22)13-1-2-13/h3-4,13-14H,1-2,5-12H2,(H,19,23)
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2.30n/an/an/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
The potency of compounds of the invention as H3 receptor antagonists can be assessed by measuring the blockade of (R)-alpha-methylhistamine-mediated ...


US Patent US9034874 (2015)


BindingDB Entry DOI: 10.7270/Q2C82819
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM159245
PNG
(US9034874, 1.2)
Show SMILES CC(C)N1CCN(CC1)C(=O)OC1CCN(CC1)c1ccc(=O)n(C)n1
Show InChI InChI=1S/C18H29N5O3/c1-14(2)21-10-12-23(13-11-21)18(25)26-15-6-8-22(9-7-15)16-4-5-17(24)20(3)19-16/h4-5,14-15H,6-13H2,1-3H3
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2.40n/an/an/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
The potency of compounds of the invention as H3 receptor antagonists can be assessed by measuring the blockade of (R)-alpha-methylhistamine-mediated ...


US Patent US9034874 (2015)


BindingDB Entry DOI: 10.7270/Q2C82819
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM159249
PNG
(US9034874, 1.6)
Show SMILES CCn1nc(ccc1=O)N1CCC(CC1)OC(=O)N1CCN(CC1)C(C)C
Show InChI InChI=1S/C19H31N5O3/c1-4-24-18(25)6-5-17(20-24)22-9-7-16(8-10-22)27-19(26)23-13-11-21(12-14-23)15(2)3/h5-6,15-16H,4,7-14H2,1-3H3
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2.90n/an/an/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
The potency of compounds of the invention as H3 receptor antagonists can be assessed by measuring the blockade of (R)-alpha-methylhistamine-mediated ...


US Patent US9034874 (2015)


BindingDB Entry DOI: 10.7270/Q2C82819
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM159250
PNG
(US9034874, 2.1)
Show SMILES CC(C)N1CCN(CC1)C(=O)OC1CCN(CC1)c1ccn(C)c(=O)c1
Show InChI InChI=1S/C19H30N4O3/c1-15(2)21-10-12-23(13-11-21)19(25)26-17-5-8-22(9-6-17)16-4-7-20(3)18(24)14-16/h4,7,14-15,17H,5-6,8-13H2,1-3H3
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3.10n/an/an/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
The potency of compounds of the invention as H3 receptor antagonists can be assessed by measuring the blockade of (R)-alpha-methylhistamine-mediated ...


US Patent US9034874 (2015)


BindingDB Entry DOI: 10.7270/Q2C82819
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM159246
PNG
(US9034874, 1.3)
Show SMILES CC(C)N1CCN(CC1)C(=O)OC1CCN(CC1)c1ccc(=O)[nH]n1
Show InChI InChI=1S/C17H27N5O3/c1-13(2)20-9-11-22(12-10-20)17(24)25-14-5-7-21(8-6-14)15-3-4-16(23)19-18-15/h3-4,13-14H,5-12H2,1-2H3,(H,19,23)
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10n/an/an/an/an/an/a7.5n/a



NOVARTIS AG

US Patent


Assay Description
The affinity of compounds of the invention to the H3 receptor can be assessed by measuring displacement of binding of the radioligand [3H]-N-alpha -M...


US Patent US9034874 (2015)


BindingDB Entry DOI: 10.7270/Q2C82819
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM159252
PNG
(US9034874, 2.3)
Show SMILES CC(C)N1CCN(CC1)C(=O)OC1CCN(CC1)c1cc[nH]c(=O)c1
Show InChI InChI=1S/C18H28N4O3/c1-14(2)20-9-11-22(12-10-20)18(24)25-16-4-7-21(8-5-16)15-3-6-19-17(23)13-15/h3,6,13-14,16H,4-5,7-12H2,1-2H3,(H,19,23)
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12n/an/an/an/an/an/a7.5n/a



NOVARTIS AG

US Patent


Assay Description
The affinity of compounds of the invention to the H3 receptor can be assessed by measuring displacement of binding of the radioligand [3H]-N-alpha -M...


US Patent US9034874 (2015)


BindingDB Entry DOI: 10.7270/Q2C82819
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM159250
PNG
(US9034874, 2.1)
Show SMILES CC(C)N1CCN(CC1)C(=O)OC1CCN(CC1)c1ccn(C)c(=O)c1
Show InChI InChI=1S/C19H30N4O3/c1-15(2)21-10-12-23(13-11-21)19(25)26-17-5-8-22(9-6-17)16-4-7-20(3)18(24)14-16/h4,7,14-15,17H,5-6,8-13H2,1-3H3
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20n/an/an/an/an/an/a7.5n/a



NOVARTIS AG

US Patent


Assay Description
The affinity of compounds of the invention to the H3 receptor can be assessed by measuring displacement of binding of the radioligand [3H]-N-alpha -M...


US Patent US9034874 (2015)


BindingDB Entry DOI: 10.7270/Q2C82819
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM159247
PNG
(US9034874, 1.4)
Show SMILES O=C(OC1CCN(CC1)c1ccc(=O)[nH]n1)N1CCN(CC1)C1CC1
Show InChI InChI=1S/C17H25N5O3/c23-16-4-3-15(18-19-16)21-7-5-14(6-8-21)25-17(24)22-11-9-20(10-12-22)13-1-2-13/h3-4,13-14H,1-2,5-12H2,(H,19,23)
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25n/an/an/an/an/an/a7.5n/a



NOVARTIS AG

US Patent


Assay Description
The affinity of compounds of the invention to the H3 receptor can be assessed by measuring displacement of binding of the radioligand [3H]-N-alpha -M...


US Patent US9034874 (2015)


BindingDB Entry DOI: 10.7270/Q2C82819
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM159248
PNG
(US9034874, 1.5)
Show SMILES Cn1nc(ccc1=O)N1CCC(CC1)OC(=O)N1CCN(CC1)C1CCC1
Show InChI InChI=1S/C19H29N5O3/c1-21-18(25)6-5-17(20-21)23-9-7-16(8-10-23)27-19(26)24-13-11-22(12-14-24)15-3-2-4-15/h5-6,15-16H,2-4,7-14H2,1H3
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25n/an/an/an/an/an/a7.5n/a



NOVARTIS AG

US Patent


Assay Description
The affinity of compounds of the invention to the H3 receptor can be assessed by measuring displacement of binding of the radioligand [3H]-N-alpha -M...


US Patent US9034874 (2015)


BindingDB Entry DOI: 10.7270/Q2C82819
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM159251
PNG
(US9034874, 2.2)
Show SMILES O=C(OC1CCN(CC1)c1cc[nH]c(=O)c1)N1CCN(CC1)C1CCC1
Show InChI InChI=1S/C19H28N4O3/c24-18-14-16(4-7-20-18)21-8-5-17(6-9-21)26-19(25)23-12-10-22(11-13-23)15-2-1-3-15/h4,7,14-15,17H,1-3,5-6,8-13H2,(H,20,24)
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25n/an/an/an/an/an/a7.5n/a



NOVARTIS AG

US Patent


Assay Description
The affinity of compounds of the invention to the H3 receptor can be assessed by measuring displacement of binding of the radioligand [3H]-N-alpha -M...


US Patent US9034874 (2015)


BindingDB Entry DOI: 10.7270/Q2C82819
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM159244
PNG
(US9034874, 1.1)
Show SMILES O=C(OC1CCN(CC1)c1ccc(=O)[nH]n1)N1CCN(CC1)C1CCC1
Show InChI InChI=1S/C18H27N5O3/c24-17-5-4-16(19-20-17)22-8-6-15(7-9-22)26-18(25)23-12-10-21(11-13-23)14-2-1-3-14/h4-5,14-15H,1-3,6-13H2,(H,20,24)
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26n/an/an/an/an/an/a7.5n/a



NOVARTIS AG

US Patent


Assay Description
The affinity of compounds of the invention to the H3 receptor can be assessed by measuring displacement of binding of the radioligand [3H]-N-alpha -M...


US Patent US9034874 (2015)


BindingDB Entry DOI: 10.7270/Q2C82819
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50305056
PNG
((R)-(5-chloro-6-(6-methylpyridin-3-ylamino)pyridin...)
Show SMILES CC[C@@H]1CCCCN1C(=O)c1cnc(Nc2ccc(C)nc2)c(Cl)c1 |r|
Show InChI InChI=1S/C19H23ClN4O/c1-3-16-6-4-5-9-24(16)19(25)14-10-17(20)18(22-11-14)23-15-8-7-13(2)21-12-15/h7-8,10-12,16H,3-6,9H2,1-2H3,(H,22,23)/t16-/m1/s1
PDB
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30n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]ABP688 from mGluR5 in rat brain cortex


Bioorg Med Chem Lett 20: 184-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.001
BindingDB Entry DOI: 10.7270/Q2QN66VN
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM159245
PNG
(US9034874, 1.2)
Show SMILES CC(C)N1CCN(CC1)C(=O)OC1CCN(CC1)c1ccc(=O)n(C)n1
Show InChI InChI=1S/C18H29N5O3/c1-14(2)21-10-12-23(13-11-21)18(25)26-15-6-8-22(9-7-15)16-4-5-17(24)20(3)19-16/h4-5,14-15H,6-13H2,1-3H3
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31n/an/an/an/an/an/a7.5n/a



NOVARTIS AG

US Patent


Assay Description
The affinity of compounds of the invention to the H3 receptor can be assessed by measuring displacement of binding of the radioligand [3H]-N-alpha -M...


US Patent US9034874 (2015)


BindingDB Entry DOI: 10.7270/Q2C82819
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50305056
PNG
((R)-(5-chloro-6-(6-methylpyridin-3-ylamino)pyridin...)
Show SMILES CC[C@@H]1CCCCN1C(=O)c1cnc(Nc2ccc(C)nc2)c(Cl)c1 |r|
Show InChI InChI=1S/C19H23ClN4O/c1-3-16-6-4-5-9-24(16)19(25)14-10-17(20)18(22-11-14)23-15-8-7-13(2)21-12-15/h7-8,10-12,16H,3-6,9H2,1-2H3,(H,22,23)/t16-/m1/s1
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38n/an/an/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]ABP688 from human recombinant mGluR5 expressed in CHO cells


Bioorg Med Chem Lett 20: 184-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.001
BindingDB Entry DOI: 10.7270/Q2QN66VN
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM159249
PNG
(US9034874, 1.6)
Show SMILES CCn1nc(ccc1=O)N1CCC(CC1)OC(=O)N1CCN(CC1)C(C)C
Show InChI InChI=1S/C19H31N5O3/c1-4-24-18(25)6-5-17(20-24)22-9-7-16(8-10-22)27-19(26)23-13-11-21(12-14-23)15(2)3/h5-6,15-16H,4,7-14H2,1-3H3
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NOVARTIS AG

US Patent


Assay Description
The affinity of compounds of the invention to the H3 receptor can be assessed by measuring displacement of binding of the radioligand [3H]-N-alpha -M...


US Patent US9034874 (2015)


BindingDB Entry DOI: 10.7270/Q2C82819
More data for this
Ligand-Target Pair
HECT-type E3 ubiquitin transferase SMURF1


(Homo sapiens (Human))
BDBM239101
PNG
(US10195181, Example 2.2 | US9403810, 2.2)
Show SMILES Cc1c(noc1C1=CCC(C)(C)CC1)C(=O)Nc1c(C)n(C)n(C2CCCCC2)c1=O |t:7|
Show InChI InChI=1S/C24H34N4O3/c1-15-19(26-31-21(15)17-11-13-24(3,4)14-12-17)22(29)25-20-16(2)27(5)28(23(20)30)18-9-7-6-8-10-18/h11,18H,6-10,12-14H2,1-5H3,(H,25,29)
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Novartis AG

US Patent


Assay Description
For the biochemical assay panel, 50 nl of the test compounds, reference compounds and buffer/DMSO control are transferred to the respective wells of ...


US Patent US9403810 (2016)


BindingDB Entry DOI: 10.7270/Q22V2F1F
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens (Human))
BDBM239101
PNG
(US10195181, Example 2.2 | US9403810, 2.2)
Show SMILES Cc1c(noc1C1=CCC(C)(C)CC1)C(=O)Nc1c(C)n(C)n(C2CCCCC2)c1=O |t:7|
Show InChI InChI=1S/C24H34N4O3/c1-15-19(26-31-21(15)17-11-13-24(3,4)14-12-17)22(29)25-20-16(2)27(5)28(23(20)30)18-9-7-6-8-10-18/h11,18H,6-10,12-14H2,1-5H3,(H,25,29)
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Novartis AG

US Patent




US Patent US10195181 (2019)


BindingDB Entry DOI: 10.7270/Q28054Q2
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens (Human))
BDBM239117
PNG
(US10195181, Example 22c | US9403810, 22)
Show SMILES CC1CCC(OC1)c1onc(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)c1C
Show InChI InChI=1/C22H32N4O4/c1-13-10-11-17(29-12-13)20-14(2)18(24-30-20)21(27)23-19-15(3)25(4)26(22(19)28)16-8-6-5-7-9-16/h13,16-17H,5-12H2,1-4H3,(H,23,27)
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Novartis AG

US Patent




US Patent US10195181 (2019)


BindingDB Entry DOI: 10.7270/Q28054Q2
More data for this
Ligand-Target Pair
HECT-type E3 ubiquitin transferase SMURF1


(Homo sapiens (Human))
BDBM239132
PNG
(US9403810, 22c)
Show SMILES C[C@@H]1CC[C@H](OC1)c1onc(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)c1C
Show InChI InChI=1S/C22H32N4O4/c1-13-10-11-17(29-12-13)20-14(2)18(24-30-20)21(27)23-19-15(3)25(4)26(22(19)28)16-8-6-5-7-9-16/h13,16-17H,5-12H2,1-4H3,(H,23,27)/t13-,17+/m1/s1
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Novartis AG

US Patent


Assay Description
For the biochemical assay panel, 50 nl of the test compounds, reference compounds and buffer/DMSO control are transferred to the respective wells of ...


US Patent US9403810 (2016)


BindingDB Entry DOI: 10.7270/Q22V2F1F
More data for this
Ligand-Target Pair
HECT-type E3 ubiquitin transferase SMURF1


(Homo sapiens (Human))
BDBM239094
PNG
(US10195181, Example 1.3 | US9403810, 1.3)
Show SMILES CCC1CCC(=CC1)c1onc(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)c1C |c:5|
Show InChI InChI=1/C24H34N4O3/c1-5-17-11-13-18(14-12-17)22-15(2)20(26-31-22)23(29)25-21-16(3)27(4)28(24(21)30)19-9-7-6-8-10-19/h13,17,19H,5-12,14H2,1-4H3,(H,25,29)
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Novartis AG

US Patent


Assay Description
For the biochemical assay panel, 50 nl of the test compounds, reference compounds and buffer/DMSO control are transferred to the respective wells of ...


US Patent US9403810 (2016)


BindingDB Entry DOI: 10.7270/Q22V2F1F
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens (Human))
BDBM239094
PNG
(US10195181, Example 1.3 | US9403810, 1.3)
Show SMILES CCC1CCC(=CC1)c1onc(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)c1C |c:5|
Show InChI InChI=1/C24H34N4O3/c1-5-17-11-13-18(14-12-17)22-15(2)20(26-31-22)23(29)25-21-16(3)27(4)28(24(21)30)19-9-7-6-8-10-19/h13,17,19H,5-12,14H2,1-4H3,(H,25,29)
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Novartis AG

US Patent




US Patent US10195181 (2019)


BindingDB Entry DOI: 10.7270/Q28054Q2
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens (Human))
BDBM239092
PNG
(US10195181, Example 1.1 | US9403810, 1.1)
Show SMILES CCC1CC(C)CC=C1c1onc(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)c1C |c:7|
Show InChI InChI=1/C25H36N4O3/c1-6-18-14-15(2)12-13-20(18)23-16(3)21(27-32-23)24(30)26-22-17(4)28(5)29(25(22)31)19-10-8-7-9-11-19/h13,15,18-19H,6-12,14H2,1-5H3,(H,26,30)
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Novartis AG

US Patent




US Patent US10195181 (2019)


BindingDB Entry DOI: 10.7270/Q28054Q2
More data for this
Ligand-Target Pair
HECT-type E3 ubiquitin transferase SMURF1


(Homo sapiens (Human))
BDBM239092
PNG
(US10195181, Example 1.1 | US9403810, 1.1)
Show SMILES CCC1CC(C)CC=C1c1onc(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)c1C |c:7|
Show InChI InChI=1/C25H36N4O3/c1-6-18-14-15(2)12-13-20(18)23-16(3)21(27-32-23)24(30)26-22-17(4)28(5)29(25(22)31)19-10-8-7-9-11-19/h13,15,18-19H,6-12,14H2,1-5H3,(H,26,30)
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Novartis AG

US Patent


Assay Description
For the biochemical assay panel, 50 nl of the test compounds, reference compounds and buffer/DMSO control are transferred to the respective wells of ...


US Patent US9403810 (2016)


BindingDB Entry DOI: 10.7270/Q22V2F1F
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens (Human))
BDBM239099
PNG
(US10195181, Example 2 | US9403810, 2)
Show SMILES Cc1c(noc1C1=CCC2(CCCC2)CC1)C(=O)Nc1c(C)n(C)n(C2CCCCC2)c1=O |t:7|
Show InChI InChI=1S/C26H36N4O3/c1-17-21(28-33-23(17)19-11-15-26(16-12-19)13-7-8-14-26)24(31)27-22-18(2)29(3)30(25(22)32)20-9-5-4-6-10-20/h11,20H,4-10,12-16H2,1-3H3,(H,27,31)
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Novartis AG

US Patent




US Patent US10195181 (2019)


BindingDB Entry DOI: 10.7270/Q28054Q2
More data for this
Ligand-Target Pair
HECT-type E3 ubiquitin transferase SMURF1


(Homo sapiens (Human))
BDBM239099
PNG
(US10195181, Example 2 | US9403810, 2)
Show SMILES Cc1c(noc1C1=CCC2(CCCC2)CC1)C(=O)Nc1c(C)n(C)n(C2CCCCC2)c1=O |t:7|
Show InChI InChI=1S/C26H36N4O3/c1-17-21(28-33-23(17)19-11-15-26(16-12-19)13-7-8-14-26)24(31)27-22-18(2)29(3)30(25(22)32)20-9-5-4-6-10-20/h11,20H,4-10,12-16H2,1-3H3,(H,27,31)
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Novartis AG

US Patent


Assay Description
For the biochemical assay panel, 50 nl of the test compounds, reference compounds and buffer/DMSO control are transferred to the respective wells of ...


US Patent US9403810 (2016)


BindingDB Entry DOI: 10.7270/Q22V2F1F
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens (Human))
BDBM239091
PNG
(US10195181, Example 1 | US9403810, 1)
Show SMILES CC(C)C1CCC(=CC1)c1onc(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)c1C |c:6|
Show InChI InChI=1/C25H36N4O3/c1-15(2)18-11-13-19(14-12-18)23-16(3)21(27-32-23)24(30)26-22-17(4)28(5)29(25(22)31)20-9-7-6-8-10-20/h13,15,18,20H,6-12,14H2,1-5H3,(H,26,30)
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Novartis AG

US Patent




US Patent US10195181 (2019)


BindingDB Entry DOI: 10.7270/Q28054Q2
More data for this
Ligand-Target Pair
HECT-type E3 ubiquitin transferase SMURF1


(Homo sapiens (Human))
BDBM239091
PNG
(US10195181, Example 1 | US9403810, 1)
Show SMILES CC(C)C1CCC(=CC1)c1onc(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)c1C |c:6|
Show InChI InChI=1/C25H36N4O3/c1-15(2)18-11-13-19(14-12-18)23-16(3)21(27-32-23)24(30)26-22-17(4)28(5)29(25(22)31)20-9-7-6-8-10-20/h13,15,18,20H,6-12,14H2,1-5H3,(H,26,30)
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Novartis AG

US Patent


Assay Description
For the biochemical assay panel, 50 nl of the test compounds, reference compounds and buffer/DMSO control are transferred to the respective wells of ...


US Patent US9403810 (2016)


BindingDB Entry DOI: 10.7270/Q22V2F1F
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50437055
PNG
(CHEMBL2403370)
Show SMILES COc1ccc2NC(=O)\C(=C/c3cc4CN(CCc4[nH]3)C(=O)N3CCOCC3)c2c1
Show InChI InChI=1S/C22H24N4O4/c1-29-16-2-3-20-17(12-16)18(21(27)24-20)11-15-10-14-13-26(5-4-19(14)23-15)22(28)25-6-8-30-9-7-25/h2-3,10-12,23H,4-9,13H2,1H3,(H,24,27)/b18-11-
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human LRRK2 (1885 to 2132) using 5-Fluo-Ahx-RLGRDKYKTLRQIRQGNTK-OH as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 23: 4085-90 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.054
BindingDB Entry DOI: 10.7270/Q2SB474D
More data for this
Ligand-Target Pair
HECT-type E3 ubiquitin transferase SMURF1


(Homo sapiens (Human))
BDBM239095
PNG
(US10195181, Example 1.4 | US9403810, 1.4)
Show SMILES Cc1c(noc1C1=CCC(CC1)C(C)(C)C)C(=O)Nc1c(C)n(C)n(C2CCCCC2)c1=O |t:7|
Show InChI InChI=1/C26H38N4O3/c1-16-21(28-33-23(16)18-12-14-19(15-13-18)26(3,4)5)24(31)27-22-17(2)29(6)30(25(22)32)20-10-8-7-9-11-20/h12,19-20H,7-11,13-15H2,1-6H3,(H,27,31)
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Novartis AG

US Patent


Assay Description
For the biochemical assay panel, 50 nl of the test compounds, reference compounds and buffer/DMSO control are transferred to the respective wells of ...


US Patent US9403810 (2016)


BindingDB Entry DOI: 10.7270/Q22V2F1F
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens (Human))
BDBM239095
PNG
(US10195181, Example 1.4 | US9403810, 1.4)
Show SMILES Cc1c(noc1C1=CCC(CC1)C(C)(C)C)C(=O)Nc1c(C)n(C)n(C2CCCCC2)c1=O |t:7|
Show InChI InChI=1/C26H38N4O3/c1-16-21(28-33-23(16)18-12-14-19(15-13-18)26(3,4)5)24(31)27-22-17(2)29(6)30(25(22)32)20-10-8-7-9-11-20/h12,19-20H,7-11,13-15H2,1-6H3,(H,27,31)
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Novartis AG

US Patent




US Patent US10195181 (2019)


BindingDB Entry DOI: 10.7270/Q28054Q2
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 8


(Homo sapiens (Human))
BDBM50191770
PNG
(CHEMBL3912476)
Show SMILES C[C@H](CN1CCOCC1)Nc1ccc2cc(ccc2n1)-n1cnc2cnc3cnc(cc3c12)-c1ccncc1 |r|
Show InChI InChI=1/C30H28N8O/c1-20(18-37-10-12-39-13-11-37)35-29-5-2-22-14-23(3-4-25(22)36-29)38-19-34-28-17-33-27-16-32-26(15-24(27)30(28)38)21-6-8-31-9-7-21/h2-9,14-17,19-20H,10-13,18H2,1H3,(H,35,36)/t20-/s2
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human COT (66 to 395 residues) expressed in Sf21 cells using 5-Fluo-Ahx-AGAGSGQLIDSNleANSFVGTR-NH2 as substrate after 60 mins by calipe...


J Med Chem 59: 7544-60 (2016)


BindingDB Entry DOI: 10.7270/Q29P33MR
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50437059
PNG
(CHEMBL2403366)
Show SMILES COc1ccc2NC(=O)\C(=C/c3cc4CN(CCc4[nH]3)C(=O)CCN)c2c1
Show InChI InChI=1S/C20H22N4O3/c1-27-14-2-3-18-15(10-14)16(20(26)23-18)9-13-8-12-11-24(19(25)4-6-21)7-5-17(12)22-13/h2-3,8-10,22H,4-7,11,21H2,1H3,(H,23,26)/b16-9-
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of RET (unknown origin)


Bioorg Med Chem Lett 23: 4085-90 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.054
BindingDB Entry DOI: 10.7270/Q2SB474D
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50437061
PNG
(CHEMBL2403377)
Show SMILES CC(=O)N1CCc2[nH]c(\C=C3/C(=O)Nc4ccc(cc34)C#N)cc2C1
Show InChI InChI=1S/C19H16N4O2/c1-11(24)23-5-4-17-13(10-23)7-14(21-17)8-16-15-6-12(9-20)2-3-18(15)22-19(16)25/h2-3,6-8,21H,4-5,10H2,1H3,(H,22,25)/b16-8-
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of RET (unknown origin)


Bioorg Med Chem Lett 23: 4085-90 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.054
BindingDB Entry DOI: 10.7270/Q2SB474D
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50437052
PNG
(CHEMBL2403374)
Show SMILES CC(=O)Nc1ccc2NC(=O)\C(=C/c3cc4CN(CCc4[nH]3)C(=O)N3CCOCC3)c2c1
Show InChI InChI=1S/C23H25N5O4/c1-14(29)24-16-2-3-21-18(11-16)19(22(30)26-21)12-17-10-15-13-28(5-4-20(15)25-17)23(31)27-6-8-32-9-7-27/h2-3,10-12,25H,4-9,13H2,1H3,(H,24,29)(H,26,30)/b19-12-
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human LRRK2 (1885 to 2132) using 5-Fluo-Ahx-RLGRDKYKTLRQIRQGNTK-OH as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 23: 4085-90 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.054
BindingDB Entry DOI: 10.7270/Q2SB474D
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50437051
PNG
(CHEMBL2403375)
Show SMILES CC(C)Oc1ccc2NC(=O)\C(=C/c3cc4CN(CCc4[nH]3)C(C)=O)c2c1
Show InChI InChI=1S/C21H23N3O3/c1-12(2)27-16-4-5-20-17(10-16)18(21(26)23-20)9-15-8-14-11-24(13(3)25)7-6-19(14)22-15/h4-5,8-10,12,22H,6-7,11H2,1-3H3,(H,23,26)/b18-9-
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human LRRK2 (1885 to 2132) using 5-Fluo-Ahx-RLGRDKYKTLRQIRQGNTK-OH as substrate after 60 mins by fluorescence assay


Bioorg Med Chem Lett 23: 4085-90 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.054
BindingDB Entry DOI: 10.7270/Q2SB474D
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50305054
PNG
(CHEMBL594767 | rac-(2-butylpiperidin-1-yl)(5-chlor...)
Show SMILES CCCCC1CCCCN1C(=O)c1cnc(Nc2ccc(C)nc2)c(Cl)c1
Show InChI InChI=1S/C21H27ClN4O/c1-3-4-7-18-8-5-6-11-26(18)21(27)16-12-19(22)20(24-13-16)25-17-10-9-15(2)23-14-17/h9-10,12-14,18H,3-8,11H2,1-2H3,(H,24,25)
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n/an/a 5n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at human mGluR5 assessed as inhibition of quisqualate-induced intracellular inositol phosphate accumulation


Bioorg Med Chem Lett 20: 184-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.001
BindingDB Entry DOI: 10.7270/Q2QN66VN
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50437053
PNG
(CHEMBL2403373)
Show SMILES CN1CCC(CC1)Nc1ccc2NC(=O)\C(=C/c3cc4CN(CCc4[nH]3)C(=O)N3CCOCC3)c2c1
Show InChI InChI=1S/C27H34N6O3/c1-31-7-4-19(5-8-31)28-20-2-3-25-22(15-20)23(26(34)30-25)16-21-14-18-17-33(9-6-24(18)29-21)27(35)32-10-12-36-13-11-32/h2-3,14-16,19,28-29H,4-13,17H2,1H3,(H,30,34)/b23-16-
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n/an/a 5n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of RET (unknown origin)


Bioorg Med Chem Lett 23: 4085-90 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.054
BindingDB Entry DOI: 10.7270/Q2SB474D
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens (Human))
BDBM239105
PNG
(US10195181, Example 6 | US9403810, 6)
Show SMILES Cc1c(onc1C(=O)Nc1c(C)n(C)n(C2CCCCC2)c1=O)C1CCC(C)(C)CC1
Show InChI InChI=1S/C24H36N4O3/c1-15-19(26-31-21(15)17-11-13-24(3,4)14-12-17)22(29)25-20-16(2)27(5)28(23(20)30)18-9-7-6-8-10-18/h17-18H,6-14H2,1-5H3,(H,25,29)
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n/an/a 5.70n/an/an/an/an/an/a



Novartis AG

US Patent




US Patent US10195181 (2019)


BindingDB Entry DOI: 10.7270/Q28054Q2
More data for this
Ligand-Target Pair
HECT-type E3 ubiquitin transferase SMURF1


(Homo sapiens (Human))
BDBM239105
PNG
(US10195181, Example 6 | US9403810, 6)
Show SMILES Cc1c(onc1C(=O)Nc1c(C)n(C)n(C2CCCCC2)c1=O)C1CCC(C)(C)CC1
Show InChI InChI=1S/C24H36N4O3/c1-15-19(26-31-21(15)17-11-13-24(3,4)14-12-17)22(29)25-20-16(2)27(5)28(23(20)30)18-9-7-6-8-10-18/h17-18H,6-14H2,1-5H3,(H,25,29)
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n/an/a 5.70n/an/an/an/an/a25



Novartis AG

US Patent


Assay Description
For the biochemical assay panel, 50 nl of the test compounds, reference compounds and buffer/DMSO control are transferred to the respective wells of ...


US Patent US9403810 (2016)


BindingDB Entry DOI: 10.7270/Q22V2F1F
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens (Human))
BDBM239096
PNG
(US10195181, Example 1.5 | US9403810, 1.5)
Show SMILES CC1CCC(=CC1)c1onc(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)c1C |c:4|
Show InChI InChI=1/C23H32N4O3/c1-14-10-12-17(13-11-14)21-15(2)19(25-30-21)22(28)24-20-16(3)26(4)27(23(20)29)18-8-6-5-7-9-18/h12,14,18H,5-11,13H2,1-4H3,(H,24,28)
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n/an/a 6n/an/an/an/an/an/a



Novartis AG

US Patent




US Patent US10195181 (2019)


BindingDB Entry DOI: 10.7270/Q28054Q2
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens (Human))
BDBM239102
PNG
(US10195181, Example 3 | US9403810, 3)
Show SMILES Cc1c(noc1C1=CCC(C)(C)C1)C(=O)Nc1c(C)n(C)n(C2CCCCC2)c1=O |t:7|
Show InChI InChI=1S/C23H32N4O3/c1-14-18(25-30-20(14)16-11-12-23(3,4)13-16)21(28)24-19-15(2)26(5)27(22(19)29)17-9-7-6-8-10-17/h11,17H,6-10,12-13H2,1-5H3,(H,24,28)
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Novartis AG

US Patent




US Patent US10195181 (2019)


BindingDB Entry DOI: 10.7270/Q28054Q2
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50437056
PNG
(CHEMBL2403369)
Show SMILES COc1ccc2NC(=O)\C(=C/c3cc4CN(CCc4[nH]3)C(=O)N3CCN(C)CC3)c2c1
Show InChI InChI=1S/C23H27N5O3/c1-26-7-9-27(10-8-26)23(30)28-6-5-20-15(14-28)11-16(24-20)12-19-18-13-17(31-2)3-4-21(18)25-22(19)29/h3-4,11-13,24H,5-10,14H2,1-2H3,(H,25,29)/b19-12-
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n/an/a 6n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of RET (unknown origin)


Bioorg Med Chem Lett 23: 4085-90 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.054
BindingDB Entry DOI: 10.7270/Q2SB474D
More data for this
Ligand-Target Pair
HECT-type E3 ubiquitin transferase SMURF1


(Homo sapiens (Human))
BDBM239096
PNG
(US10195181, Example 1.5 | US9403810, 1.5)
Show SMILES CC1CCC(=CC1)c1onc(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)c1C |c:4|
Show InChI InChI=1/C23H32N4O3/c1-14-10-12-17(13-11-14)21-15(2)19(25-30-21)22(28)24-20-16(3)26(4)27(23(20)29)18-8-6-5-7-9-18/h12,14,18H,5-11,13H2,1-4H3,(H,24,28)
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n/an/a 6n/an/an/an/an/a25



Novartis AG

US Patent


Assay Description
For the biochemical assay panel, 50 nl of the test compounds, reference compounds and buffer/DMSO control are transferred to the respective wells of ...


US Patent US9403810 (2016)


BindingDB Entry DOI: 10.7270/Q22V2F1F
More data for this
Ligand-Target Pair
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