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Compile Data Set for Download or QSAR

Found 3697 hits with Last Name = 'shultz' and Initial = 'md'   
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
IDH1 R132H


(Homo sapiens (Human))
BDBM247849
PNG
(US10112931, Example 456 | US9434719, 456 | US96886...)
Show SMILES C[C@H](F)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cn(cn2)-c2ccc(cc2)C(F)F)n1 |r|
Show InChI InChI=1/C21H21F3N6O2/c1-12(22)17-10-32-21(31)30(17)18-7-8-25-20(28-18)27-13(2)16-9-29(11-26-16)15-5-3-14(4-6-15)19(23)24/h3-9,11-13,17,19H,10H2,1-2H3,(H,25,27,28)/t12-,13-,17+/s2
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n/an/a 1n/an/an/an/a7.525



NOVARTIS AG

US Patent




US Patent US10112931 (2018)


BindingDB Entry DOI: 10.7270/Q2PG1TRT
More data for this
Ligand-Target Pair
Cytosolic NADP-isocitrate dehydrogenase (IDH1)(R132H)


(Homo sapiens (Human))
BDBM247849
PNG
(US10112931, Example 456 | US9434719, 456 | US96886...)
Show SMILES C[C@H](F)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cn(cn2)-c2ccc(cc2)C(F)F)n1 |r|
Show InChI InChI=1/C21H21F3N6O2/c1-12(22)17-10-32-21(31)30(17)18-7-8-25-20(28-18)27-13(2)16-9-29(11-26-16)15-5-3-14(4-6-15)19(23)24/h3-9,11-13,17,19H,10H2,1-2H3,(H,25,27,28)/t12-,13-,17+/s2
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n/an/a 1n/an/an/an/a7.525



NOVARTIS AG

US Patent


Assay Description
The IDH1 (R132H) mutant catalyzes the reduced form of NADP+(NADPH) and α-ketoglutarate (α-KG) to form nicotinamide adenine dinucleotide pho...


US Patent US9688672 (2017)


BindingDB Entry DOI: 10.7270/Q2251GBM
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM191194
PNG
(US9181266, 63)
Show SMILES COc1ccc2C(=O)C3(Cc2c1)CCN(CC(=O)N(CC1CC1)Cc1nc2CCOCc2c(=O)[nH]1)CC3
Show InChI InChI=1S/C28H34N4O5/c1-36-20-4-5-21-19(12-20)13-28(26(21)34)7-9-31(10-8-28)16-25(33)32(14-18-2-3-18)15-24-29-23-6-11-37-17-22(23)27(35)30-24/h4-5,12,18H,2-3,6-11,13-17H2,1H3,(H,29,30,35)
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NOVARTIS AG

US Patent


Assay Description
The autoparsylation activity of the TNKS 1/2 or PARP1/2 enzymes was measured by the liquid chromatography-mass spectrometry (LC/MS) detection of nico...


US Patent US9181266 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XTF
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50350831
PNG
(CHEMBL1819273)
Show SMILES CC(C)N(CCc1c(C)nn2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C23H28N4O2/c1-17(2)26(15-13-21-18(3)24-27-14-5-4-6-22(21)27)16-20-9-7-19(8-10-20)11-12-23(28)25-29/h4-12,14,17,29H,13,15-16H2,1-3H3,(H,25,28)/b12-11+
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of HDAC1


J Med Chem 54: 4752-72 (2011)


Article DOI: 10.1021/jm200388e
BindingDB Entry DOI: 10.7270/Q23N24DW
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50350832
PNG
(CHEMBL1819274)
Show SMILES CCc1nn2ccccc2c1CCN(Cc1ccc(\C=C\C(=O)NO)cc1)C(C)C
Show InChI InChI=1S/C24H30N4O2/c1-4-22-21(23-7-5-6-15-28(23)25-22)14-16-27(18(2)3)17-20-10-8-19(9-11-20)12-13-24(29)26-30/h5-13,15,18,30H,4,14,16-17H2,1-3H3,(H,26,29)/b13-12+
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of HDAC1


J Med Chem 54: 4752-72 (2011)


Article DOI: 10.1021/jm200388e
BindingDB Entry DOI: 10.7270/Q23N24DW
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM247849
PNG
(US10112931, Example 456 | US9434719, 456 | US96886...)
Show SMILES C[C@H](F)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cn(cn2)-c2ccc(cc2)C(F)F)n1 |r|
Show InChI InChI=1/C21H21F3N6O2/c1-12(22)17-10-32-21(31)30(17)18-7-8-25-20(28-18)27-13(2)16-9-29(11-26-16)15-5-3-14(4-6-15)19(23)24/h3-9,11-13,17,19H,10H2,1-2H3,(H,25,27,28)/t12-,13-,17+/s2
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NOVARTIS AG

US Patent


Assay Description
The IDH1 (R132H) mutant catalyzes the reduced form of NADP+ (NADPH) and α-ketoglutarate (α-KG) to form nicotinamide adenine dinucleotide ph...


US Patent US9434719 (2016)


BindingDB Entry DOI: 10.7270/Q2QV3KFR
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50350818
PNG
(CHEMBL1819257)
Show SMILES COc1ccncc1-c1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C26H26N4O3/c1-33-24-13-15-28-17-22(24)26-21(20-4-2-3-5-23(20)29-26)12-14-27-16-19-8-6-18(7-9-19)10-11-25(31)30-32/h2-11,13,15,17,27,29,32H,12,14,16H2,1H3,(H,30,31)/b11-10+
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of HDAC1


J Med Chem 54: 4752-72 (2011)


Article DOI: 10.1021/jm200388e
BindingDB Entry DOI: 10.7270/Q23N24DW
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50350827
PNG
(CHEMBL1819267)
Show SMILES CC(C)(C)c1[nH]c2ncccc2c1CCNCc1ccc(C=CC(=O)NO)cc1 |w:21.22|
Show InChI InChI=1S/C23H28N4O2/c1-23(2,3)21-18(19-5-4-13-25-22(19)26-21)12-14-24-15-17-8-6-16(7-9-17)10-11-20(28)27-29/h4-11,13,24,29H,12,14-15H2,1-3H3,(H,25,26)(H,27,28)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of HDAC1


J Med Chem 54: 4752-72 (2011)


Article DOI: 10.1021/jm200388e
BindingDB Entry DOI: 10.7270/Q23N24DW
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM172038
PNG
(US10155002, Compound 44 | US9090562, 143 | US90905...)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C34H44N4O4/c1-5-38(29-10-14-41-15-11-29)32-20-28(27-8-6-26(7-9-27)22-37-12-16-42-17-13-37)19-30(25(32)4)33(39)35-21-31-23(2)18-24(3)36-34(31)40/h6-9,18-20,29H,5,10-17,21-22H2,1-4H3,(H,35,39)(H,36,40)
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity was determined against hPR (human progesterone receptor) compared to that of progesterone (100%)


J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50350820
PNG
(CHEMBL1819260)
Show SMILES CC(C)(C)c1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C24H29N3O2/c1-24(2,3)23-20(19-6-4-5-7-21(19)26-23)14-15-25-16-18-10-8-17(9-11-18)12-13-22(28)27-29/h4-13,25-26,29H,14-16H2,1-3H3,(H,27,28)/b13-12+
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of HDAC1


J Med Chem 54: 4752-72 (2011)


Article DOI: 10.1021/jm200388e
BindingDB Entry DOI: 10.7270/Q23N24DW
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50350835
PNG
(CHEMBL1819272)
Show SMILES ONC(=O)\C=C\c1ccc(CNCCc2c(nn3ccccc23)-c2ccccc2)cc1
Show InChI InChI=1S/C25H24N4O2/c30-24(28-31)14-13-19-9-11-20(12-10-19)18-26-16-15-22-23-8-4-5-17-29(23)27-25(22)21-6-2-1-3-7-21/h1-14,17,26,31H,15-16,18H2,(H,28,30)/b14-13+
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of HDAC1


J Med Chem 54: 4752-72 (2011)


Article DOI: 10.1021/jm200388e
BindingDB Entry DOI: 10.7270/Q23N24DW
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 (unknown origin) expressed in HEK293 cells using [3H]acetylated human histone H4 peptide as substrate by scintillation counting


Drug Metab Dispos 40: 1041-50 (2012)


BindingDB Entry DOI: 10.7270/Q2SF2XX8
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM247860
PNG
(US9434719, 467 | US9688672, Example 467)
Show SMILES C[C@H](F)C1COC(=O)N1c1ccnc(N[C@@H](C)c2ncc(cn2)-c2cccc(c2F)C(F)(F)F)n1 |r|
Show InChI InChI=1/C22H19F5N6O2/c1-11(23)16-10-35-21(34)33(16)17-6-7-28-20(32-17)31-12(2)19-29-8-13(9-30-19)14-4-3-5-15(18(14)24)22(25,26)27/h3-9,11-12,16H,10H2,1-2H3,(H,28,31,32)/t11-,12-,16?/s2
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NOVARTIS AG

US Patent


Assay Description
The biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Costar, Cat. No. 781201) using a final reaction ...


US Patent US9434719 (2016)


BindingDB Entry DOI: 10.7270/Q2QV3KFR
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM296116
PNG
((R)-3-(2-(((S)-1-(5-(2-fluoro-3-(trifluoromethyl)p...)
Show SMILES C[C@H](F)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ncc(cn2)-c2cccc(c2F)C(F)(F)F)n1 |r|
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NOVARTIS AG

US Patent




US Patent US10112931 (2018)


BindingDB Entry DOI: 10.7270/Q2PG1TRT
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM191195
PNG
(US9181266, 64)
Show SMILES COc1ccc2C(=O)C3(Cc2c1)CCN(CC(=O)N(CC(F)F)Cc1nc2CCOCc2c(=O)[nH]1)CC3
Show InChI InChI=1S/C26H30F2N4O5/c1-36-17-2-3-18-16(10-17)11-26(24(18)34)5-7-31(8-6-26)14-23(33)32(12-21(27)28)13-22-29-20-4-9-37-15-19(20)25(35)30-22/h2-3,10,21H,4-9,11-15H2,1H3,(H,29,30,35)
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NOVARTIS AG

US Patent


Assay Description
The autoparsylation activity of the TNKS 1/2 or PARP1/2 enzymes was measured by the liquid chromatography-mass spectrometry (LC/MS) detection of nico...


US Patent US9181266 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XTF
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) expressed in HEK293 cells using [3H]acetylated human histone H4 peptide as substrate by scintillation counting


Drug Metab Dispos 40: 1041-50 (2012)


BindingDB Entry DOI: 10.7270/Q2SF2XX8
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM247707
PNG
(US10112931, Example 309 | US9434719, 309 | US96886...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1cc(Cl)nc(N[C@@H](C)c2cn(cn2)-c2ccc(Cl)cc2)n1 |r|
Show InChI InChI=1/C20H20Cl2N6O3/c1-11(15-8-27(10-23-15)14-5-3-13(21)4-6-14)24-19-25-17(22)7-18(26-19)28-16(12(2)29)9-31-20(28)30/h3-8,10-12,16,29H,9H2,1-2H3,(H,24,25,26)/t11-,12+,16+/s2
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NOVARTIS AG

US Patent




US Patent US10112931 (2018)


BindingDB Entry DOI: 10.7270/Q2PG1TRT
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM247707
PNG
(US10112931, Example 309 | US9434719, 309 | US96886...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1cc(Cl)nc(N[C@@H](C)c2cn(cn2)-c2ccc(Cl)cc2)n1 |r|
Show InChI InChI=1/C20H20Cl2N6O3/c1-11(15-8-27(10-23-15)14-5-3-13(21)4-6-14)24-19-25-17(22)7-18(26-19)28-16(12(2)29)9-31-20(28)30/h3-8,10-12,16,29H,9H2,1-2H3,(H,24,25,26)/t11-,12+,16+/s2
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NOVARTIS AG

US Patent




US Patent US10112931 (2018)


BindingDB Entry DOI: 10.7270/Q2PG1TRT
More data for this
Ligand-Target Pair
Cytosolic NADP-isocitrate dehydrogenase (IDH1)(R132H)


(Homo sapiens (Human))
BDBM247707
PNG
(US10112931, Example 309 | US9434719, 309 | US96886...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1cc(Cl)nc(N[C@@H](C)c2cn(cn2)-c2ccc(Cl)cc2)n1 |r|
Show InChI InChI=1/C20H20Cl2N6O3/c1-11(15-8-27(10-23-15)14-5-3-13(21)4-6-14)24-19-25-17(22)7-18(26-19)28-16(12(2)29)9-31-20(28)30/h3-8,10-12,16,29H,9H2,1-2H3,(H,24,25,26)/t11-,12+,16+/s2
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NOVARTIS AG

US Patent


Assay Description
The IDH1 (R132H) mutant catalyzes the reduced form of NADP+(NADPH) and α-ketoglutarate (α-KG) to form nicotinamide adenine dinucleotide pho...


US Patent US9688672 (2017)


BindingDB Entry DOI: 10.7270/Q2251GBM
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM247707
PNG
(US10112931, Example 309 | US9434719, 309 | US96886...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1cc(Cl)nc(N[C@@H](C)c2cn(cn2)-c2ccc(Cl)cc2)n1 |r|
Show InChI InChI=1/C20H20Cl2N6O3/c1-11(15-8-27(10-23-15)14-5-3-13(21)4-6-14)24-19-25-17(22)7-18(26-19)28-16(12(2)29)9-31-20(28)30/h3-8,10-12,16,29H,9H2,1-2H3,(H,24,25,26)/t11-,12+,16+/s2
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NOVARTIS AG

US Patent


Assay Description
The IDH1 (R132H) mutant catalyzes the reduced form of NADP+ (NADPH) and α-ketoglutarate (α-KG) to form nicotinamide adenine dinucleotide ph...


US Patent US9434719 (2016)


BindingDB Entry DOI: 10.7270/Q2QV3KFR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM247944
PNG
(US9434719, 309 as TFA salt)
Show SMILES C[C@@H](O)C1COC(=O)N1c1cc(Cl)nc(N[C@@H](C)c2cn(cn2)-c2ccc(Cl)cc2)n1 |r|
Show InChI InChI=1/C20H20Cl2N6O3/c1-11(15-8-27(10-23-15)14-5-3-13(21)4-6-14)24-19-25-17(22)7-18(26-19)28-16(12(2)29)9-31-20(28)30/h3-8,10-12,16,29H,9H2,1-2H3,(H,24,25,26)/t11-,12+,16?/s2
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NOVARTIS AG

US Patent


Assay Description
The IDH1 (R132H) mutant catalyzes the reduced form of NADP+ (NADPH) and α-ketoglutarate (α-KG) to form nicotinamide adenine dinucleotide ph...


US Patent US9434719 (2016)


BindingDB Entry DOI: 10.7270/Q2QV3KFR
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM185805
PNG
(US9163003, 13)
Show SMILES COc1ccc(cc1C)C(=O)C1CCN(CC1)[C@H]1CCN(Cc2nc3CCOCc3c(=O)[nH]2)C1=O |r|
Show InChI InChI=1/C26H32N4O5/c1-16-13-18(3-4-22(16)34-2)24(31)17-5-9-29(10-6-17)21-7-11-30(26(21)33)14-23-27-20-8-12-35-15-19(20)25(32)28-23/h3-4,13,17,21H,5-12,14-15H2,1-2H3,(H,27,28,32)/t21-/s2
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n/an/a 3n/an/an/an/an/a25



NOVARTIS AG

US Patent


Assay Description
The human tankyrase 1 PARP catalytic domain, TNKS1P, was cloned into a pDONR221 vector using the Invitrogen Gateway Technology. This entry clone was ...


US Patent US9163003 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65J6
More data for this
Ligand-Target Pair
Cytosolic NADP-isocitrate dehydrogenase (IDH1)(R132H)


(Homo sapiens (Human))
BDBM247707
PNG
(US10112931, Example 309 | US9434719, 309 | US96886...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1cc(Cl)nc(N[C@@H](C)c2cn(cn2)-c2ccc(Cl)cc2)n1 |r|
Show InChI InChI=1/C20H20Cl2N6O3/c1-11(15-8-27(10-23-15)14-5-3-13(21)4-6-14)24-19-25-17(22)7-18(26-19)28-16(12(2)29)9-31-20(28)30/h3-8,10-12,16,29H,9H2,1-2H3,(H,24,25,26)/t11-,12+,16+/s2
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n/an/a 3n/an/an/an/a7.525



NOVARTIS AG

US Patent


Assay Description
The IDH1 (R132H) mutant catalyzes the reduced form of NADP+(NADPH) and α-ketoglutarate (α-KG) to form nicotinamide adenine dinucleotide pho...


US Patent US9688672 (2017)


BindingDB Entry DOI: 10.7270/Q2251GBM
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50350830
PNG
(CHEMBL1819270)
Show SMILES Cc1nn2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C20H22N4O2/c1-15-18(19-4-2-3-13-24(19)22-15)11-12-21-14-17-7-5-16(6-8-17)9-10-20(25)23-26/h2-10,13,21,26H,11-12,14H2,1H3,(H,23,25)/b10-9+
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of HDAC1


J Med Chem 54: 4752-72 (2011)


Article DOI: 10.1021/jm200388e
BindingDB Entry DOI: 10.7270/Q23N24DW
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50350833
PNG
(CHEMBL1819275)
Show SMILES CC(C)N(CCc1c(nn2ccccc12)-c1ccccc1)Cc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C28H30N4O2/c1-21(2)31(20-23-13-11-22(12-14-23)15-16-27(33)30-34)19-17-25-26-10-6-7-18-32(26)29-28(25)24-8-4-3-5-9-24/h3-16,18,21,34H,17,19-20H2,1-2H3,(H,30,33)/b16-15+
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of HDAC1


J Med Chem 54: 4752-72 (2011)


Article DOI: 10.1021/jm200388e
BindingDB Entry DOI: 10.7270/Q23N24DW
More data for this
Ligand-Target Pair
Protein Wnt-3a


(Homo sapiens (Human))
BDBM50439791
PNG
(CHEMBL2419706 | US9181266, 5)
Show SMILES COc1ccc(cc1)C(=O)C1CCN(CC(=O)N(CC2CC2)Cc2nc3CCOCc3c(=O)[nH]2)CC1
Show InChI InChI=1S/C27H34N4O5/c1-35-21-6-4-19(5-7-21)26(33)20-8-11-30(12-9-20)16-25(32)31(14-18-2-3-18)15-24-28-23-10-13-36-17-22(23)27(34)29-24/h4-7,18,20H,2-3,8-17H2,1H3,(H,28,29,34)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin


J Med Chem 56: 6495-511 (2013)


Article DOI: 10.1021/jm400807n
BindingDB Entry DOI: 10.7270/Q24Q7WFB
More data for this
Ligand-Target Pair
Protein Wnt-3a


(Homo sapiens (Human))
BDBM50439799
PNG
(CHEMBL2419698 | US9181266, 13)
Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CC(=O)N(Cc2cccs2)Cc2nc3CCOCc3c(=O)[nH]2)CC1
Show InChI InChI=1S/C27H29FN4O4S/c28-20-5-3-18(4-6-20)26(34)19-7-10-31(11-8-19)16-25(33)32(14-21-2-1-13-37-21)15-24-29-23-9-12-36-17-22(23)27(35)30-24/h1-6,13,19H,7-12,14-17H2,(H,29,30,35)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of WNT3A signaling in HEK293 cells by luciferase reporter gene assay in presence of forskolin


J Med Chem 56: 6495-511 (2013)


Article DOI: 10.1021/jm400807n
BindingDB Entry DOI: 10.7270/Q24Q7WFB
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM247614
PNG
(US10112931, Example 216 | US9434719, 216 as TFA sa...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1cc(Cl)nc(N[C@@H](C)c2cnc(s2)-c2ccc(Cl)cc2)n1 |r|
Show InChI InChI=1/C20H19Cl2N5O3S/c1-10(15-8-23-18(31-15)12-3-5-13(21)6-4-12)24-19-25-16(22)7-17(26-19)27-14(11(2)28)9-30-20(27)29/h3-8,10-11,14,28H,9H2,1-2H3,(H,24,25,26)/t10-,11+,14+/s2
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NOVARTIS AG

US Patent




US Patent US10112931 (2018)


BindingDB Entry DOI: 10.7270/Q2PG1TRT
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM247567
PNG
(US10112931, Example 133 | US9434719, 133 | US96886...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1nc(NC(C)c2cc(no2)-c2ccc(Cl)c(Cl)c2)ncc1F |r,w:13.14|
Show InChI InChI=1/C20H18Cl2FN5O4/c1-9(17-6-15(27-32-17)11-3-4-12(21)13(22)5-11)25-19-24-7-14(23)18(26-19)28-16(10(2)29)8-31-20(28)30/h3-7,9-10,16,29H,8H2,1-2H3,(H,24,25,26)/t9?,10-,16-/s2
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NOVARTIS AG

US Patent




US Patent US10112931 (2018)


BindingDB Entry DOI: 10.7270/Q2PG1TRT
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM247707
PNG
(US10112931, Example 309 | US9434719, 309 | US96886...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1cc(Cl)nc(N[C@@H](C)c2cn(cn2)-c2ccc(Cl)cc2)n1 |r|
Show InChI InChI=1/C20H20Cl2N6O3/c1-11(15-8-27(10-23-15)14-5-3-13(21)4-6-14)24-19-25-17(22)7-18(26-19)28-16(12(2)29)9-31-20(28)30/h3-8,10-12,16,29H,9H2,1-2H3,(H,24,25,26)/t11-,12+,16+/s2
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NOVARTIS AG

US Patent




US Patent US10112931 (2018)


BindingDB Entry DOI: 10.7270/Q2PG1TRT
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM247707
PNG
(US10112931, Example 309 | US9434719, 309 | US96886...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1cc(Cl)nc(N[C@@H](C)c2cn(cn2)-c2ccc(Cl)cc2)n1 |r|
Show InChI InChI=1/C20H20Cl2N6O3/c1-11(15-8-27(10-23-15)14-5-3-13(21)4-6-14)24-19-25-17(22)7-18(26-19)28-16(12(2)29)9-31-20(28)30/h3-8,10-12,16,29H,9H2,1-2H3,(H,24,25,26)/t11-,12+,16+/s2
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NOVARTIS AG

US Patent




US Patent US10112931 (2018)


BindingDB Entry DOI: 10.7270/Q2PG1TRT
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM191193
PNG
(US9181266, 62)
Show SMILES Fc1ccc2C(=O)C3(Cc2c1)CCN(CC(=O)N(CC1CC1)Cc1nc2CCOCc2c(=O)[nH]1)CC3
Show InChI InChI=1S/C27H31FN4O4/c28-19-3-4-20-18(11-19)12-27(25(20)34)6-8-31(9-7-27)15-24(33)32(13-17-1-2-17)14-23-29-22-5-10-36-16-21(22)26(35)30-23/h3-4,11,17H,1-2,5-10,12-16H2,(H,29,30,35)
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NOVARTIS AG

US Patent


Assay Description
The autoparsylation activity of the TNKS 1/2 or PARP1/2 enzymes was measured by the liquid chromatography-mass spectrometry (LC/MS) detection of nico...


US Patent US9181266 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XTF
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50350821
PNG
(CHEMBL1819261)
Show SMILES CC(C)N(CCc1c([nH]c2ccccc12)C(C)(C)O)Cc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C26H33N3O3/c1-18(2)29(17-20-11-9-19(10-12-20)13-14-24(30)28-32)16-15-22-21-7-5-6-8-23(21)27-25(22)26(3,4)31/h5-14,18,27,31-32H,15-17H2,1-4H3,(H,28,30)/b14-13+
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of HDAC1


J Med Chem 54: 4752-72 (2011)


Article DOI: 10.1021/jm200388e
BindingDB Entry DOI: 10.7270/Q23N24DW
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM247614
PNG
(US10112931, Example 216 | US9434719, 216 as TFA sa...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1cc(Cl)nc(N[C@@H](C)c2cnc(s2)-c2ccc(Cl)cc2)n1 |r|
Show InChI InChI=1/C20H19Cl2N5O3S/c1-10(15-8-23-18(31-15)12-3-5-13(21)6-4-12)24-19-25-16(22)7-17(26-19)27-14(11(2)28)9-30-20(27)29/h3-8,10-11,14,28H,9H2,1-2H3,(H,24,25,26)/t10-,11+,14+/s2
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NOVARTIS AG

US Patent


Assay Description
The IDH1 (R132H) mutant catalyzes the reduced form of NADP+ (NADPH) and α-ketoglutarate (α-KG) to form nicotinamide adenine dinucleotide ph...


US Patent US9434719 (2016)


BindingDB Entry DOI: 10.7270/Q2QV3KFR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM247944
PNG
(US9434719, 309 as TFA salt)
Show SMILES C[C@@H](O)C1COC(=O)N1c1cc(Cl)nc(N[C@@H](C)c2cn(cn2)-c2ccc(Cl)cc2)n1 |r|
Show InChI InChI=1/C20H20Cl2N6O3/c1-11(15-8-27(10-23-15)14-5-3-13(21)4-6-14)24-19-25-17(22)7-18(26-19)28-16(12(2)29)9-31-20(28)30/h3-8,10-12,16,29H,9H2,1-2H3,(H,24,25,26)/t11-,12+,16?/s2
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NOVARTIS AG

US Patent


Assay Description
The biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Costar, Cat. No. 781201) using a final reaction ...


US Patent US9434719 (2016)


BindingDB Entry DOI: 10.7270/Q2QV3KFR
More data for this
Ligand-Target Pair
Cytosolic NADP-isocitrate dehydrogenase (IDH1)(R132H)


(Homo sapiens (Human))
BDBM247614
PNG
(US10112931, Example 216 | US9434719, 216 as TFA sa...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1cc(Cl)nc(N[C@@H](C)c2cnc(s2)-c2ccc(Cl)cc2)n1 |r|
Show InChI InChI=1/C20H19Cl2N5O3S/c1-10(15-8-23-18(31-15)12-3-5-13(21)6-4-12)24-19-25-16(22)7-17(26-19)27-14(11(2)28)9-30-20(27)29/h3-8,10-11,14,28H,9H2,1-2H3,(H,24,25,26)/t10-,11+,14+/s2
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NOVARTIS AG

US Patent


Assay Description
The IDH1 (R132H) mutant catalyzes the reduced form of NADP+(NADPH) and α-ketoglutarate (α-KG) to form nicotinamide adenine dinucleotide pho...


US Patent US9688672 (2017)


BindingDB Entry DOI: 10.7270/Q2251GBM
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM247707
PNG
(US10112931, Example 309 | US9434719, 309 | US96886...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1cc(Cl)nc(N[C@@H](C)c2cn(cn2)-c2ccc(Cl)cc2)n1 |r|
Show InChI InChI=1/C20H20Cl2N6O3/c1-11(15-8-27(10-23-15)14-5-3-13(21)4-6-14)24-19-25-17(22)7-18(26-19)28-16(12(2)29)9-31-20(28)30/h3-8,10-12,16,29H,9H2,1-2H3,(H,24,25,26)/t11-,12+,16+/s2
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NOVARTIS AG

US Patent


Assay Description
The biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Costar, Cat. No. 781201) using a final reaction ...


US Patent US9434719 (2016)


BindingDB Entry DOI: 10.7270/Q2QV3KFR
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM247590
PNG
(US10112931, Example 179 | US9434719, 179 | US96886...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1nc(NC(C)c2nc(no2)-c2ccc(Cl)c(OC(F)(F)F)c2)ncc1F |r,w:13.14|
Show InChI InChI=1/C20H17ClF4N6O5/c1-8(17-28-15(30-36-17)10-3-4-11(21)14(5-10)35-20(23,24)25)27-18-26-6-12(22)16(29-18)31-13(9(2)32)7-34-19(31)33/h3-6,8-9,13,32H,7H2,1-2H3,(H,26,27,29)/t8?,9-,13-/s2
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NOVARTIS AG

US Patent




US Patent US10112931 (2018)


BindingDB Entry DOI: 10.7270/Q2PG1TRT
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM185818
PNG
(US9163003, 30)
Show SMILES COc1ccc(cc1)C(=O)C1CCN(CC1)[C@H]1CCN(Cc2nc3ccccc(=O)c3[nH]2)C1=O |r|
Show InChI InChI=1/C26H28N4O4/c1-34-19-8-6-17(7-9-19)25(32)18-10-13-29(14-11-18)21-12-15-30(26(21)33)16-23-27-20-4-2-3-5-22(31)24(20)28-23/h2-9,18,21H,10-16H2,1H3,(H,27,28)/t21-/s2
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NOVARTIS AG

US Patent


Assay Description
The human tankyrase 1 PARP catalytic domain, TNKS1P, was cloned into a pDONR221 vector using the Invitrogen Gateway Technology. This entry clone was ...


US Patent US9163003 (2015)


BindingDB Entry DOI: 10.7270/Q2QN65J6
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM247601
PNG
(US10112931, Example 201 | US9434719, 201 | US96886...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1ccnc(NC(C)c2ncc(cn2)-c2cccc(c2F)C(F)(F)F)n1 |r|
Show InChI InChI=1/C22H20F4N6O3/c1-11(30-20-27-7-6-17(31-20)32-16(12(2)33)10-35-21(32)34)19-28-8-13(9-29-19)14-4-3-5-15(18(14)23)22(24,25)26/h3-9,11-12,16,33H,10H2,1-2H3,(H,27,30,31)/t11?,12-,16-/s2
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US Patent US10112931 (2018)


BindingDB Entry DOI: 10.7270/Q2PG1TRT
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM247525
PNG
(US10112931, Example 63 | US9434719, 63 | US9688672...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(cn2)-c2ccnc(c2)C(C)(C)C)n1 |r|
Show InChI InChI=1/C25H30N6O3/c1-15(19-7-6-18(13-28-19)17-8-10-26-21(12-17)25(3,4)5)29-23-27-11-9-22(30-23)31-20(16(2)32)14-34-24(31)33/h6-13,15-16,20,32H,14H2,1-5H3,(H,27,29,30)/t15-,16+,20+/s2
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US Patent US10112931 (2018)


BindingDB Entry DOI: 10.7270/Q2PG1TRT
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM247873
PNG
(US10112931, Example 480 | US9434719, 480 | US96886...)
Show SMILES C[C@H](Nc1ncc(F)c(n1)N1[C@@H](CF)COC1=O)c1ncc(o1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1/C19H16ClF2N5O3/c1-10(17-23-8-15(30-17)11-2-4-12(20)5-3-11)25-18-24-7-14(22)16(26-18)27-13(6-21)9-29-19(27)28/h2-5,7-8,10,13H,6,9H2,1H3,(H,24,25,26)/t10-,13-/s2
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US Patent US10112931 (2018)


BindingDB Entry DOI: 10.7270/Q2PG1TRT
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM295678
PNG
((R)-3-(2-(((S)-1-(1-(4-chloro-3-(trifluoromethoxy)...)
Show SMILES CC(O)[C@H]1COC(=O)N1c1nc(N[C@@H](C)C2CCN(CC2)c2ccc(Cl)c(c2)C#[F][O](F)F)ncc1F |r|
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US Patent US10112931 (2018)


BindingDB Entry DOI: 10.7270/Q2PG1TRT
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM247935
PNG
(US9434719, 196)
Show SMILES C[C@H](O)C1COC(=O)N1c1ccnc(NC(C)c2nc(C)c(s2)-c2ccnc(c2)C(C)(C)C(F)(F)F)n1 |r,w:15.16|
Show InChI InChI=1/C24H27F3N6O3S/c1-12-19(15-6-8-28-17(10-15)23(4,5)24(25,26)27)37-20(30-12)13(2)31-21-29-9-7-18(32-21)33-16(14(3)34)11-36-22(33)35/h6-10,13-14,16,34H,11H2,1-5H3,(H,29,31,32)/t13?,14-,16?/s2
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Assay Description
The biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Costar, Cat. No. 781201) using a final reaction ...


US Patent US9434719 (2016)


BindingDB Entry DOI: 10.7270/Q2QV3KFR
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50318567
PNG
(2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-5H-thiop...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1nc2CCSCc2c(=O)[nH]1
Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged TNKS2P catalytic domain autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis


J Med Chem 55: 1127-36 (2012)


Article DOI: 10.1021/jm2011222
BindingDB Entry DOI: 10.7270/Q2BK1DCV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50350826
PNG
(CHEMBL1819266)
Show SMILES ONC(=O)C=Cc1ccc(CNCCc2c[nH]c3ncccc23)cc1 |w:5.5|
Show InChI InChI=1S/C19H20N4O2/c24-18(23-25)8-7-14-3-5-15(6-4-14)12-20-11-9-16-13-22-19-17(16)2-1-10-21-19/h1-8,10,13,20,25H,9,11-12H2,(H,21,22)(H,23,24)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of HDAC1


J Med Chem 54: 4752-72 (2011)


Article DOI: 10.1021/jm200388e
BindingDB Entry DOI: 10.7270/Q23N24DW
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM247494
PNG
(US9434719, 28)
Show SMILES CC(O)[C@H]1COC(=O)N1c1nc(N[C@@H](C)C2CCN(CC2)c2ccc(Cl)c(OC(F)(F)F)c2)ncc1F |r|
Show InChI InChI=1/C23H26ClF4N5O4/c1-12(30-21-29-10-17(25)20(31-21)33-18(13(2)34)11-36-22(33)35)14-5-7-32(8-6-14)15-3-4-16(24)19(9-15)37-23(26,27)28/h3-4,9-10,12-14,18,34H,5-8,11H2,1-2H3,(H,29,30,31)/t12-,13?,18+/s2
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Assay Description
The biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Costar, Cat. No. 781201) using a final reaction ...


US Patent US9434719 (2016)


BindingDB Entry DOI: 10.7270/Q2QV3KFR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM247525
PNG
(US10112931, Example 63 | US9434719, 63 | US9688672...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(cn2)-c2ccnc(c2)C(C)(C)C)n1 |r|
Show InChI InChI=1/C25H30N6O3/c1-15(19-7-6-18(13-28-19)17-8-10-26-21(12-17)25(3,4)5)29-23-27-11-9-22(30-23)31-20(16(2)32)14-34-24(31)33/h6-13,15-16,20,32H,14H2,1-5H3,(H,27,29,30)/t15-,16+,20+/s2
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Assay Description
The biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Costar, Cat. No. 781201) using a final reaction ...


US Patent US9434719 (2016)


BindingDB Entry DOI: 10.7270/Q2QV3KFR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM247873
PNG
(US10112931, Example 480 | US9434719, 480 | US96886...)
Show SMILES C[C@H](Nc1ncc(F)c(n1)N1[C@@H](CF)COC1=O)c1ncc(o1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1/C19H16ClF2N5O3/c1-10(17-23-8-15(30-17)11-2-4-12(20)5-3-11)25-18-24-7-14(22)16(26-18)27-13(6-21)9-29-19(27)28/h2-5,7-8,10,13H,6,9H2,1H3,(H,24,25,26)/t10-,13-/s2
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Assay Description
The biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Costar, Cat. No. 781201) using a final reaction ...


US Patent US9434719 (2016)


BindingDB Entry DOI: 10.7270/Q2QV3KFR
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM247599
PNG
(US10112931, Example 197 | US9434719, 197 | US96886...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1ccnc(NC(C)c2nc(C)c(s2)-c2ccnc(c2)C(C)(C)C(F)(F)F)n1 |r,w:15.16|
Show InChI InChI=1/C24H27F3N6O3S/c1-12-19(15-6-8-28-17(10-15)23(4,5)24(25,26)27)37-20(30-12)13(2)31-21-29-9-7-18(32-21)33-16(14(3)34)11-36-22(33)35/h6-10,13-14,16,34H,11H2,1-5H3,(H,29,31,32)/t13?,14-,16-/s2
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US Patent US10112931 (2018)


BindingDB Entry DOI: 10.7270/Q2PG1TRT
More data for this
Ligand-Target Pair
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