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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 375.8
BDBM340853
Wt: 397.3
BDBM322016
Wt: 389.8
BDBM321935
Wt: 375.8
BDBM321940
Wt: 389.8
BDBM321979
Wt: 399.8
BDBM321987
Wt: 379.3
BDBM322021
Wt: 395.8
BDBM321920
Wt: 349.7
BDBM321923
Wt: 389.8
BDBM321924
Wt: 361.8
BDBM321925
Wt: 388.8
BDBM321926
Wt: 395.3
BDBM322037
Wt: 359.8
BDBM321932
Wt: 387.8
BDBM321933
Displayed 1 to 15 (of 201 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 33 hits in this display   
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
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM322016
PNG
(US10183025, Example 115 | US10183025, Example 115a...)
Show SMILES Cc1nnn(Cc2cc(ccc2\C=C\C(=O)N2CCCC(F)C2)C(F)(F)F)n1
Show InChI InChI=1S/C18H19F4N5O/c1-12-23-25-27(24-12)10-14-9-15(18(20,21)22)6-4-13(14)5-7-17(28)26-8-2-3-16(19)11-26/h4-7,9,16H,2-3,8,10-11H2,1H3/b7-5+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 12n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Reagents LPC (oleoyl (18:1)) was purchased from Avanti Polar Lipids (Alabaster, Ala.) and solubilized in methanol to 20 mM. Amplex Red was obtained f...


US Patent US10183025 (2019)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM322016
PNG
(US10183025, Example 115 | US10183025, Example 115a...)
Show SMILES Cc1nnn(Cc2cc(ccc2\C=C\C(=O)N2CCCC(F)C2)C(F)(F)F)n1
Show InChI InChI=1S/C18H19F4N5O/c1-12-23-25-27(24-12)10-14-9-15(18(20,21)22)6-4-13(14)5-7-17(28)26-8-2-3-16(19)11-26/h4-7,9,16H,2-3,8,10-11H2,1H3/b7-5+
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 12n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Method All experimental measurements were performed in black 384 well polystyrene (low volume, round bottom, Corning (3676)) plates. PerkinElmer EnVi...


US Patent US9763957 (2017)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM322016
PNG
(US10183025, Example 115 | US10183025, Example 115a...)
Show SMILES Cc1nnn(Cc2cc(ccc2\C=C\C(=O)N2CCCC(F)C2)C(F)(F)F)n1
Show InChI InChI=1S/C18H19F4N5O/c1-12-23-25-27(24-12)10-14-9-15(18(20,21)22)6-4-13(14)5-7-17(28)26-8-2-3-16(19)11-26/h4-7,9,16H,2-3,8,10-11H2,1H3/b7-5+
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 18n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Method All experimental measurements were performed in black 384 well polystyrene (low volume, round bottom, Corning (3676)) plates. PerkinElmer EnVi...


US Patent US9763957 (2017)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM322016
PNG
(US10183025, Example 115 | US10183025, Example 115a...)
Show SMILES Cc1nnn(Cc2cc(ccc2\C=C\C(=O)N2CCCC(F)C2)C(F)(F)F)n1
Show InChI InChI=1S/C18H19F4N5O/c1-12-23-25-27(24-12)10-14-9-15(18(20,21)22)6-4-13(14)5-7-17(28)26-8-2-3-16(19)11-26/h4-7,9,16H,2-3,8,10-11H2,1H3/b7-5+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 18n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Reagents LPC (oleoyl (18:1)) was purchased from Avanti Polar Lipids (Alabaster, Ala.) and solubilized in methanol to 20 mM. Amplex Red was obtained f...


US Patent US10183025 (2019)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM321979
PNG
((E)-3-(4-Chloro-2-((5-methyl-2H-tetrazol-2-yl)meth...)
Show SMILES COCC1CCN(CC1)C(=O)\C=C\c1ccc(Cl)cc1Cn1nnc(C)n1
Show InChI InChI=1S/C19H24ClN5O2/c1-14-21-23-25(22-14)12-17-11-18(20)5-3-16(17)4-6-19(26)24-9-7-15(8-10-24)13-27-2/h3-6,11,15H,7-10,12-13H2,1-2H3/b6-4+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 45n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Reagents LPC (oleoyl (18:1)) was purchased from Avanti Polar Lipids (Alabaster, Ala.) and solubilized in methanol to 20 mM. Amplex Red was obtained f...


US Patent US10183025 (2019)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM321979
PNG
((E)-3-(4-Chloro-2-((5-methyl-2H-tetrazol-2-yl)meth...)
Show SMILES COCC1CCN(CC1)C(=O)\C=C\c1ccc(Cl)cc1Cn1nnc(C)n1
Show InChI InChI=1S/C19H24ClN5O2/c1-14-21-23-25(22-14)12-17-11-18(20)5-3-16(17)4-6-19(26)24-9-7-15(8-10-24)13-27-2/h3-6,11,15H,7-10,12-13H2,1-2H3/b6-4+
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 45n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Method All experimental measurements were performed in black 384 well polystyrene (low volume, round bottom, Corning (3676)) plates. PerkinElmer EnVi...


US Patent US9763957 (2017)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM340853
PNG
((E)-3-(4-chloro-2-((5-methyl-2H-tetrazol-2-yl)meth...)
Show SMILES C[C@H]1C[C@H](O)CCN1C(=O)\C=C\c1ccc(Cl)cc1Cn1nnc(C)n1
Show InChI InChI=1S/C18H22ClN5O2/c1-12-9-17(25)7-8-23(12)18(26)6-4-14-3-5-16(19)10-15(14)11-24-21-13(2)20-22-24/h3-6,10,12,17,25H,7-9,11H2,1-2H3/b6-4+/t12-,17+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 70n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Method All experimental measurements were performed in black 384 well polystyrene (low volume, round bottom, Corning (3676)) plates. PerkinElmer EnVi...


US Patent US9763957 (2017)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM321940
PNG
( (E)-3-(4-chloro-2-((5-methyl-2H-tetrazol-2-yl)met...)
Show SMILES C[C@H]1C[C@@H](O)CCN1C(=O)\C=C\c1ccc(Cl)cc1Cn1nnc(C)n1
Show InChI InChI=1S/C18H22ClN5O2/c1-12-9-17(25)7-8-23(12)18(26)6-4-14-3-5-16(19)10-15(14)11-24-21-13(2)20-22-24/h3-6,10,12,17,25H,7-9,11H2,1-2H3/b6-4+/t12-,17-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 79n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Reagents LPC (oleoyl (18:1)) was purchased from Avanti Polar Lipids (Alabaster, Ala.) and solubilized in methanol to 20 mM. Amplex Red was obtained f...


US Patent US10183025 (2019)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM321940
PNG
( (E)-3-(4-chloro-2-((5-methyl-2H-tetrazol-2-yl)met...)
Show SMILES C[C@H]1C[C@@H](O)CCN1C(=O)\C=C\c1ccc(Cl)cc1Cn1nnc(C)n1
Show InChI InChI=1S/C18H22ClN5O2/c1-12-9-17(25)7-8-23(12)18(26)6-4-14-3-5-16(19)10-15(14)11-24-21-13(2)20-22-24/h3-6,10,12,17,25H,7-9,11H2,1-2H3/b6-4+/t12-,17-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 79n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Method All experimental measurements were performed in black 384 well polystyrene (low volume, round bottom, Corning (3676)) plates. PerkinElmer EnVi...


US Patent US9763957 (2017)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM322037
PNG
((S,E)-1-(2-(Hydroxymethyl)pyrrolidin-1-yl)-3-(2-((...)
Show SMILES Cc1nnn(Cc2cc(ccc2\C=C\C(=O)N2CCC[C@H]2CO)C(F)(F)F)n1
Show InChI InChI=1S/C18H20F3N5O2/c1-12-22-24-26(23-12)10-14-9-15(18(19,20)21)6-4-13(14)5-7-17(28)25-8-2-3-16(25)11-27/h4-7,9,16,27H,2-3,8,10-11H2,1H3/b7-5+/t16-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 81n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Method All experimental measurements were performed in black 384 well polystyrene (low volume, round bottom, Corning (3676)) plates. PerkinElmer EnVi...


US Patent US9763957 (2017)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM322037
PNG
((S,E)-1-(2-(Hydroxymethyl)pyrrolidin-1-yl)-3-(2-((...)
Show SMILES Cc1nnn(Cc2cc(ccc2\C=C\C(=O)N2CCC[C@H]2CO)C(F)(F)F)n1
Show InChI InChI=1S/C18H20F3N5O2/c1-12-22-24-26(23-12)10-14-9-15(18(19,20)21)6-4-13(14)5-7-17(28)25-8-2-3-16(25)11-27/h4-7,9,16,27H,2-3,8,10-11H2,1H3/b7-5+/t16-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 81n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Reagents LPC (oleoyl (18:1)) was purchased from Avanti Polar Lipids (Alabaster, Ala.) and solubilized in methanol to 20 mM. Amplex Red was obtained f...


US Patent US10183025 (2019)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM321932
PNG
((R,E)-3-(4-Chloro-2-((5-methyl-2H-tetrazol-2-yl)me...)
Show SMILES C[C@@H]1CCCCN1C(=O)\C=C\c1ccc(Cl)cc1Cn1nnc(C)n1
Show InChI InChI=1S/C18H22ClN5O/c1-13-5-3-4-10-23(13)18(25)9-7-15-6-8-17(19)11-16(15)12-24-21-14(2)20-22-24/h6-9,11,13H,3-5,10,12H2,1-2H3/b9-7+/t13-/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 85n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Method All experimental measurements were performed in black 384 well polystyrene (low volume, round bottom, Corning (3676)) plates. PerkinElmer EnVi...


US Patent US9763957 (2017)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM321932
PNG
((R,E)-3-(4-Chloro-2-((5-methyl-2H-tetrazol-2-yl)me...)
Show SMILES C[C@@H]1CCCCN1C(=O)\C=C\c1ccc(Cl)cc1Cn1nnc(C)n1
Show InChI InChI=1S/C18H22ClN5O/c1-13-5-3-4-10-23(13)18(25)9-7-15-6-8-17(19)11-16(15)12-24-21-14(2)20-22-24/h6-9,11,13H,3-5,10,12H2,1-2H3/b9-7+/t13-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 85n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Reagents LPC (oleoyl (18:1)) was purchased from Avanti Polar Lipids (Alabaster, Ala.) and solubilized in methanol to 20 mM. Amplex Red was obtained f...


US Patent US10183025 (2019)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM321924
PNG
((E)-3-(4-Chloro-2-((5-methyl-2H-tetrazol-2-yl)meth...)
Show SMILES Cc1nnn(Cc2cc(Cl)ccc2\C=C\C(=O)N2CCC(CCO)CC2)n1
Show InChI InChI=1S/C19H24ClN5O2/c1-14-21-23-25(22-14)13-17-12-18(20)4-2-16(17)3-5-19(27)24-9-6-15(7-10-24)8-11-26/h2-5,12,15,26H,6-11,13H2,1H3/b5-3+
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 110n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Method All experimental measurements were performed in black 384 well polystyrene (low volume, round bottom, Corning (3676)) plates. PerkinElmer EnVi...


US Patent US9763957 (2017)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM321924
PNG
((E)-3-(4-Chloro-2-((5-methyl-2H-tetrazol-2-yl)meth...)
Show SMILES Cc1nnn(Cc2cc(Cl)ccc2\C=C\C(=O)N2CCC(CCO)CC2)n1
Show InChI InChI=1S/C19H24ClN5O2/c1-14-21-23-25(22-14)13-17-12-18(20)4-2-16(17)3-5-19(27)24-9-6-15(7-10-24)8-11-26/h2-5,12,15,26H,6-11,13H2,1H3/b5-3+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 110n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Reagents LPC (oleoyl (18:1)) was purchased from Avanti Polar Lipids (Alabaster, Ala.) and solubilized in methanol to 20 mM. Amplex Red was obtained f...


US Patent US10183025 (2019)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM321933
PNG
((E)-1-(3-Acetylpiperidin-1-yl)-3-(4-chloro-2-((5-m...)
Show SMILES CC(=O)C1CCCN(C1)C(=O)\C=C\c1ccc(Cl)cc1Cn1nnc(C)n1
Show InChI InChI=1S/C19H22ClN5O2/c1-13(26)16-4-3-9-24(11-16)19(27)8-6-15-5-7-18(20)10-17(15)12-25-22-14(2)21-23-25/h5-8,10,16H,3-4,9,11-12H2,1-2H3/b8-6+
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 127n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Method All experimental measurements were performed in black 384 well polystyrene (low volume, round bottom, Corning (3676)) plates. PerkinElmer EnVi...


US Patent US9763957 (2017)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM321933
PNG
((E)-1-(3-Acetylpiperidin-1-yl)-3-(4-chloro-2-((5-m...)
Show SMILES CC(=O)C1CCCN(C1)C(=O)\C=C\c1ccc(Cl)cc1Cn1nnc(C)n1
Show InChI InChI=1S/C19H22ClN5O2/c1-13(26)16-4-3-9-24(11-16)19(27)8-6-15-5-7-18(20)10-17(15)12-25-22-14(2)21-23-25/h5-8,10,16H,3-4,9,11-12H2,1-2H3/b8-6+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 127n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Reagents LPC (oleoyl (18:1)) was purchased from Avanti Polar Lipids (Alabaster, Ala.) and solubilized in methanol to 20 mM. Amplex Red was obtained f...


US Patent US10183025 (2019)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM322016
PNG
(US10183025, Example 115 | US10183025, Example 115a...)
Show SMILES Cc1nnn(Cc2cc(ccc2\C=C\C(=O)N2CCCC(F)C2)C(F)(F)F)n1
Show InChI InChI=1S/C18H19F4N5O/c1-12-23-25-27(24-12)10-14-9-15(18(20,21)22)6-4-13(14)5-7-17(28)26-8-2-3-16(19)11-26/h4-7,9,16H,2-3,8,10-11H2,1H3/b7-5+
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 140n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Method All experimental measurements were performed in black 384 well polystyrene (low volume, round bottom, Corning (3676)) plates. PerkinElmer EnVi...


US Patent US9763957 (2017)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM322016
PNG
(US10183025, Example 115 | US10183025, Example 115a...)
Show SMILES Cc1nnn(Cc2cc(ccc2\C=C\C(=O)N2CCCC(F)C2)C(F)(F)F)n1
Show InChI InChI=1S/C18H19F4N5O/c1-12-23-25-27(24-12)10-14-9-15(18(20,21)22)6-4-13(14)5-7-17(28)26-8-2-3-16(19)11-26/h4-7,9,16H,2-3,8,10-11H2,1H3/b7-5+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 140n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Reagents LPC (oleoyl (18:1)) was purchased from Avanti Polar Lipids (Alabaster, Ala.) and solubilized in methanol to 20 mM. Amplex Red was obtained f...


US Patent US10183025 (2019)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM321925
PNG
((E)-3-(4-Chloro-2-((5-methyl-2H-tetrazol-2-yl)meth...)
Show SMILES Cc1nnn(Cc2cc(Cl)ccc2\C=C\C(=O)N2CCCC(O)C2)n1
Show InChI InChI=1S/C17H20ClN5O2/c1-12-19-21-23(20-12)10-14-9-15(18)6-4-13(14)5-7-17(25)22-8-2-3-16(24)11-22/h4-7,9,16,24H,2-3,8,10-11H2,1H3/b7-5+
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 151n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Method All experimental measurements were performed in black 384 well polystyrene (low volume, round bottom, Corning (3676)) plates. PerkinElmer EnVi...


US Patent US9763957 (2017)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM321925
PNG
((E)-3-(4-Chloro-2-((5-methyl-2H-tetrazol-2-yl)meth...)
Show SMILES Cc1nnn(Cc2cc(Cl)ccc2\C=C\C(=O)N2CCCC(O)C2)n1
Show InChI InChI=1S/C17H20ClN5O2/c1-12-19-21-23(20-12)10-14-9-15(18)6-4-13(14)5-7-17(25)22-8-2-3-16(24)11-22/h4-7,9,16,24H,2-3,8,10-11H2,1H3/b7-5+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 151n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Reagents LPC (oleoyl (18:1)) was purchased from Avanti Polar Lipids (Alabaster, Ala.) and solubilized in methanol to 20 mM. Amplex Red was obtained f...


US Patent US10183025 (2019)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM321935
PNG
((E)-3-(4-Chloro-2-((5-methyl-2H-tetrazol-2-yl)meth...)
Show SMILES COCC1CCCN(C1)C(=O)\C=C\c1ccc(Cl)cc1Cn1nnc(C)n1
Show InChI InChI=1S/C19H24ClN5O2/c1-14-21-23-25(22-14)12-17-10-18(20)7-5-16(17)6-8-19(26)24-9-3-4-15(11-24)13-27-2/h5-8,10,15H,3-4,9,11-13H2,1-2H3/b8-6+
PDB

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n/an/a 222n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Method All experimental measurements were performed in black 384 well polystyrene (low volume, round bottom, Corning (3676)) plates. PerkinElmer EnVi...


US Patent US9763957 (2017)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM321935
PNG
((E)-3-(4-Chloro-2-((5-methyl-2H-tetrazol-2-yl)meth...)
Show SMILES COCC1CCCN(C1)C(=O)\C=C\c1ccc(Cl)cc1Cn1nnc(C)n1
Show InChI InChI=1S/C19H24ClN5O2/c1-14-21-23-25(22-14)12-17-10-18(20)7-5-16(17)6-8-19(26)24-9-3-4-15(11-24)13-27-2/h5-8,10,15H,3-4,9,11-13H2,1-2H3/b8-6+
PDB

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n/an/a 222n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Reagents LPC (oleoyl (18:1)) was purchased from Avanti Polar Lipids (Alabaster, Ala.) and solubilized in methanol to 20 mM. Amplex Red was obtained f...


US Patent US10183025 (2019)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM322021
PNG
((R,E)-3-(2-((5-Methyl-2H-tetrazol-2-yl)methyl)-4-(...)
Show SMILES C[C@@H]1CCCN1C(=O)\C=C\c1ccc(cc1Cn1nnc(C)n1)C(F)(F)F
Show InChI InChI=1S/C18H20F3N5O/c1-12-4-3-9-25(12)17(27)8-6-14-5-7-16(18(19,20)21)10-15(14)11-26-23-13(2)22-24-26/h5-8,10,12H,3-4,9,11H2,1-2H3/b8-6+/t12-/m1/s1
PDB

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n/an/a 263n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Method All experimental measurements were performed in black 384 well polystyrene (low volume, round bottom, Corning (3676)) plates. PerkinElmer EnVi...


US Patent US9763957 (2017)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM322021
PNG
((R,E)-3-(2-((5-Methyl-2H-tetrazol-2-yl)methyl)-4-(...)
Show SMILES C[C@@H]1CCCN1C(=O)\C=C\c1ccc(cc1Cn1nnc(C)n1)C(F)(F)F
Show InChI InChI=1S/C18H20F3N5O/c1-12-4-3-9-25(12)17(27)8-6-14-5-7-16(18(19,20)21)10-15(14)11-26-23-13(2)22-24-26/h5-8,10,12H,3-4,9,11H2,1-2H3/b8-6+/t12-/m1/s1
PDB

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n/an/a 263n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Reagents LPC (oleoyl (18:1)) was purchased from Avanti Polar Lipids (Alabaster, Ala.) and solubilized in methanol to 20 mM. Amplex Red was obtained f...


US Patent US10183025 (2019)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM321987
PNG
((E)-3-(4-Chloro-2-((5-methyl-2H-tetrazol-2-yl)meth...)
Show SMILES Cc1nnn(Cc2cc(Cl)ccc2\C=C\C(=O)N2CC(C2)c2nnc(C)o2)n1
Show InChI InChI=1S/C18H18ClN7O2/c1-11-20-24-26(23-11)10-14-7-16(19)5-3-13(14)4-6-17(27)25-8-15(9-25)18-22-21-12(2)28-18/h3-7,15H,8-10H2,1-2H3/b6-4+
PDB

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n/an/a 289n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Method All experimental measurements were performed in black 384 well polystyrene (low volume, round bottom, Corning (3676)) plates. PerkinElmer EnVi...


US Patent US9763957 (2017)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM321987
PNG
((E)-3-(4-Chloro-2-((5-methyl-2H-tetrazol-2-yl)meth...)
Show SMILES Cc1nnn(Cc2cc(Cl)ccc2\C=C\C(=O)N2CC(C2)c2nnc(C)o2)n1
Show InChI InChI=1S/C18H18ClN7O2/c1-11-20-24-26(23-11)10-14-7-16(19)5-3-13(14)4-6-17(27)25-8-15(9-25)18-22-21-12(2)28-18/h3-7,15H,8-10H2,1-2H3/b6-4+
PDB

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n/an/a 289n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Reagents LPC (oleoyl (18:1)) was purchased from Avanti Polar Lipids (Alabaster, Ala.) and solubilized in methanol to 20 mM. Amplex Red was obtained f...


US Patent US10183025 (2019)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM321923
PNG
((E)-3-(4-Chloro-2-((5-methyl-2H-tetrazol-2-yl)meth...)
Show SMILES Cc1nnn(Cc2cc(Cl)ccc2\C=C\C(=O)N2CCC(F)C2)n1
Show InChI InChI=1S/C16H17ClFN5O/c1-11-19-21-23(20-11)9-13-8-14(17)4-2-12(13)3-5-16(24)22-7-6-15(18)10-22/h2-5,8,15H,6-7,9-10H2,1H3/b5-3+
PDB

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n/an/a 320n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Method All experimental measurements were performed in black 384 well polystyrene (low volume, round bottom, Corning (3676)) plates. PerkinElmer EnVi...


US Patent US9763957 (2017)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM321923
PNG
((E)-3-(4-Chloro-2-((5-methyl-2H-tetrazol-2-yl)meth...)
Show SMILES Cc1nnn(Cc2cc(Cl)ccc2\C=C\C(=O)N2CCC(F)C2)n1
Show InChI InChI=1S/C16H17ClFN5O/c1-11-19-21-23(20-11)9-13-8-14(17)4-2-12(13)3-5-16(24)22-7-6-15(18)10-22/h2-5,8,15H,6-7,9-10H2,1H3/b5-3+
PDB

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n/an/a 320n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Reagents LPC (oleoyl (18:1)) was purchased from Avanti Polar Lipids (Alabaster, Ala.) and solubilized in methanol to 20 mM. Amplex Red was obtained f...


US Patent US10183025 (2019)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM321926
PNG
((E)-1-(3-(4-Chloro-2-((5-methyl-2H-tetrazol-2-yl)m...)
Show SMILES Cc1nnn(Cc2cc(Cl)ccc2\C=C\C(=O)N2CCCC(C2)C(N)=O)n1
Show InChI InChI=1S/C18H21ClN6O2/c1-12-21-23-25(22-12)11-15-9-16(19)6-4-13(15)5-7-17(26)24-8-2-3-14(10-24)18(20)27/h4-7,9,14H,2-3,8,10-11H2,1H3,(H2,20,27)/b7-5+
PDB

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n/an/a 354n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Reagents LPC (oleoyl (18:1)) was purchased from Avanti Polar Lipids (Alabaster, Ala.) and solubilized in methanol to 20 mM. Amplex Red was obtained f...


US Patent US10183025 (2019)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM321926
PNG
((E)-1-(3-(4-Chloro-2-((5-methyl-2H-tetrazol-2-yl)m...)
Show SMILES Cc1nnn(Cc2cc(Cl)ccc2\C=C\C(=O)N2CCCC(C2)C(N)=O)n1
Show InChI InChI=1S/C18H21ClN6O2/c1-12-21-23-25(22-12)11-15-9-16(19)6-4-13(15)5-7-17(26)24-8-2-3-14(10-24)18(20)27/h4-7,9,14H,2-3,8,10-11H2,1H3,(H2,20,27)/b7-5+
PDB

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n/an/a 354n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Method All experimental measurements were performed in black 384 well polystyrene (low volume, round bottom, Corning (3676)) plates. PerkinElmer EnVi...


US Patent US9763957 (2017)

More data for this
Ligand-Target Pair
Ataxin-1


(Homo sapiens (Human))
BDBM321920
PNG
((E)-3-(4-Chloro-2-((5-methyl-2H-tetrazol-2-yl)meth...)
Show SMILES Cc1nnn(Cc2cc(Cl)ccc2\C=C\C(=O)N2CC(C2)S(C)(=O)=O)n1
Show InChI InChI=1S/C16H18ClN5O3S/c1-11-18-20-22(19-11)8-13-7-14(17)5-3-12(13)4-6-16(23)21-9-15(10-21)26(2,24)25/h3-7,15H,8-10H2,1-2H3/b6-4+
PDB

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n/an/a 477n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Method All experimental measurements were performed in black 384 well polystyrene (low volume, round bottom, Corning (3676)) plates. PerkinElmer EnVi...


US Patent US9763957 (2017)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM321920
PNG
((E)-3-(4-Chloro-2-((5-methyl-2H-tetrazol-2-yl)meth...)
Show SMILES Cc1nnn(Cc2cc(Cl)ccc2\C=C\C(=O)N2CC(C2)S(C)(=O)=O)n1
Show InChI InChI=1S/C16H18ClN5O3S/c1-11-18-20-22(19-11)8-13-7-14(17)5-3-12(13)4-6-16(23)21-9-15(10-21)26(2,24)25/h3-7,15H,8-10H2,1-2H3/b6-4+
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n/an/a 477n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Reagents LPC (oleoyl (18:1)) was purchased from Avanti Polar Lipids (Alabaster, Ala.) and solubilized in methanol to 20 mM. Amplex Red was obtained f...


US Patent US10183025 (2019)

More data for this
Ligand-Target Pair