Found 193 hits with Last Name = 'gould' and Initial = 't' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Protein Wnt-3a
(Homo sapiens (Human)) | BDBM50439791
(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) | PDB
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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
(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) | PDB
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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 | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM247785
(US10112931, Example 388 | US9434719, 388 as TFA sa...)Show SMILES C[C@H](F)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cn(cn2)-c2ccc(Cl)cc2)n1 |r| Show InChI InChI=1S/C20H20ClFN6O2/c1-12(22)17-10-30-20(29)28(17)18-7-8-23-19(26-18)25-13(2)16-9-27(11-24-16)15-5-3-14(21)4-6-15/h3-9,11-13,17H,10H2,1-2H3,(H,23,25,26)/t12-,13-,17+/m0/s1 | PDB
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Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) expressed in HCT116 cells assessed as reduction in 2-HG levels after 48 hrs by LC-MS/MS analysis |
ACS Med Chem Lett 9: 746-751 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00182
BindingDB Entry DOI: 10.7270/Q2SB48CZ |
More data for this
Ligand-Target Pair | |
Complement factor D [24-253]
(Homo sapiens (Human)) | BDBM171350
(1-(2-((1R,3S,5R)-3-((6-Bromopyridin-2-yl)carbamoyl...)Show SMILES NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12 Show InChI InChI=1S/C21H19BrN6O3/c22-16-6-3-7-17(24-16)25-21(31)15-9-11-8-14(11)28(15)18(29)10-27-13-5-2-1-4-12(13)19(26-27)20(23)30/h1-7,11,14-15H,8-10H2,(H2,23,30)(H,24,25,31)/t11-,14-,15+/m1/s1 | PDB
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Novartis Pharma AG
| Assay Description
Briefly, recombinant human or murine FD catalytic domain (10 nM concentration) were incubated with compound at various concentrations for 1 h at room... |
Nat Chem Biol 12: 1105-1110 (2016)
Article DOI: 10.1038/nchembio.2208
BindingDB Entry DOI: 10.7270/Q2KD1WR1 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM146127
(US8957068, 162)Show SMILES CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(Oc3ccccc3)cc2)n1 |r| Show InChI InChI=1S/C24H26N4O3/c1-16(2)21-15-30-24(29)28(21)22-13-14-25-23(27-22)26-17(3)18-9-11-20(12-10-18)31-19-7-5-4-6-8-19/h4-14,16-17,21H,15H2,1-3H3,(H,25,26,27)/t17-,21+/m0/s1 | PDB
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TBA
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Citation and Details
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More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50458782
(CHEMBL4216510)Show SMILES CC[C@H]1COC(=O)N1c1nc(N[C@@H](C)c2cn(cn2)-c2ccc(Cl)cc2)ncc1F |r| Show InChI InChI=1S/C20H20ClFN6O2/c1-3-14-10-30-20(29)28(14)18-16(22)8-23-19(26-18)25-12(2)17-9-27(11-24-17)15-6-4-13(21)5-7-15/h4-9,11-12,14H,3,10H2,1-2H3,(H,23,25,26)/t12-,14-/m0/s1 | PDB
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Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) expressed in HCT116 cells assessed as reduction in 2-HG levels after 48 hrs by LC-MS/MS analysis |
ACS Med Chem Lett 9: 746-751 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00182
BindingDB Entry DOI: 10.7270/Q2SB48CZ |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50279397
(CHEMBL4169151 | US11311527, Cpd ID IDH889 | US1137...)Show SMILES CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ncc(cn2)-c2ccc(F)c(C)c2)n1 |r| Show InChI InChI=1S/C23H25FN6O2/c1-13(2)19-12-32-23(31)30(19)20-7-8-25-22(29-20)28-15(4)21-26-10-17(11-27-21)16-5-6-18(24)14(3)9-16/h5-11,13,15,19H,12H2,1-4H3,(H,25,28,29)/t15-,19+/m0/s1 | PDB
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More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM247849
(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=1S/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+/m0/s1 | PDB
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Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) expressed in HCT116 cells assessed as reduction in 2-HG levels after 48 hrs by LC-MS/MS analysis |
ACS Med Chem Lett 9: 746-751 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00182
BindingDB Entry DOI: 10.7270/Q2SB48CZ |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50458778
(CHEMBL4208648)Show SMILES CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cn(cn2)-c2ccc(Cl)cc2)n1 |r| Show InChI InChI=1S/C21H23ClN6O2/c1-13(2)18-11-30-21(29)28(18)19-8-9-23-20(26-19)25-14(3)17-10-27(12-24-17)16-6-4-15(22)5-7-16/h4-10,12-14,18H,11H2,1-3H3,(H,23,25,26)/t14-,18+/m0/s1 | PDB
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Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) expressed in HCT116 cells assessed as reduction in 2-HG levels after 48 hrs by LC-MS/MS analysis |
ACS Med Chem Lett 9: 746-751 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00182
BindingDB Entry DOI: 10.7270/Q2SB48CZ |
More data for this
Ligand-Target Pair | |
Complement factor D [24-253]
(Homo sapiens (Human)) | BDBM171272
(1-(2-((1R,3S,5R)-3-(((R)-1-(3-Chloro-2-fluoropheny...)Show SMILES C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccncc12)c1cccc(Cl)c1F |r| Show InChI InChI=1S/C23H22ClFN6O3/c1-11(13-3-2-4-15(24)20(13)25)28-23(34)17-8-12-7-16(12)31(17)19(32)10-30-18-9-27-6-5-14(18)21(29-30)22(26)33/h2-6,9,11-12,16-17H,7-8,10H2,1H3,(H2,26,33)(H,28,34)/t11-,12-,16-,17+/m1/s1 | PDB
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Novartis Pharma AG
| Assay Description
Briefly, recombinant human or murine FD catalytic domain (10 nM concentration) were incubated with compound at various concentrations for 1 h at room... |
Nat Chem Biol 12: 1105-1110 (2016)
Article DOI: 10.1038/nchembio.2208
BindingDB Entry DOI: 10.7270/Q2KD1WR1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM146127
(US8957068, 162)Show SMILES CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(Oc3ccccc3)cc2)n1 |r| Show InChI InChI=1S/C24H26N4O3/c1-16(2)21-15-30-24(29)28(21)22-13-14-25-23(27-22)26-17(3)18-9-11-20(12-10-18)31-19-7-5-4-6-8-19/h4-14,16-17,21H,15H2,1-3H3,(H,25,26,27)/t17-,21+/m0/s1 | PDB
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TBA
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Citation and Details
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More data for this
Ligand-Target Pair | |
Protein Wnt-3a
(Homo sapiens (Human)) | BDBM50439792
(CHEMBL2419705 | US9181266, 24)Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CC(=O)N(CC2CC2)Cc2nc3CCOCc3c(=O)[nH]2)CC1 Show InChI InChI=1S/C26H31FN4O4/c27-20-5-3-18(4-6-20)25(33)19-7-10-30(11-8-19)15-24(32)31(13-17-1-2-17)14-23-28-22-9-12-35-16-21(22)26(34)29-23/h3-6,17,19H,1-2,7-16H2,(H,28,29,34) | PDB
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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)) | BDBM50439796
(CHEMBL2419701 | US9181266, 26)Show SMILES CC(C)CN(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(F)cc1 Show InChI InChI=1S/C26H33FN4O4/c1-17(2)13-31(14-23-28-22-9-12-35-16-21(22)26(34)29-23)24(32)15-30-10-7-19(8-11-30)25(33)18-3-5-20(27)6-4-18/h3-6,17,19H,7-16H2,1-2H3,(H,28,29,34) | PDB
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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 | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50279397
(CHEMBL4169151 | US11311527, Cpd ID IDH889 | US1137...)Show SMILES CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ncc(cn2)-c2ccc(F)c(C)c2)n1 |r| Show InChI InChI=1S/C23H25FN6O2/c1-13(2)19-12-32-23(31)30(19)20-7-8-25-22(29-20)28-15(4)21-26-10-17(11-27-21)16-5-6-18(24)14(3)9-16/h5-11,13,15,19H,12H2,1-4H3,(H,25,28,29)/t15-,19+/m0/s1 | PDB
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More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Complement factor D [24-253]
(Homo sapiens (Human)) | BDBM171350
(1-(2-((1R,3S,5R)-3-((6-Bromopyridin-2-yl)carbamoyl...)Show SMILES NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12 Show InChI InChI=1S/C21H19BrN6O3/c22-16-6-3-7-17(24-16)25-21(31)15-9-11-8-14(11)28(15)18(29)10-27-13-5-2-1-4-12(13)19(26-27)20(23)30/h1-7,11,14-15H,8-10H2,(H2,23,30)(H,24,25,31)/t11-,14-,15+/m1/s1 | PDB
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Novartis Pharma AG
| Assay Description
Recombinant human FD (10 nM concentration) was incubated with compound
at various concentrations for 1 h at room temperature in 0.1 M PBS (pH
7.4) ... |
Nat Chem Biol 12: 1105-1110 (2016)
Article DOI: 10.1038/nchembio.2208
BindingDB Entry DOI: 10.7270/Q2KD1WR1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50458777
(CHEMBL4216983)Show SMILES C[C@H](Nc1nccc(n1)N1[C@@H](CF)COC1=O)c1cn(cn1)-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C20H18F4N6O2/c1-12(16-9-29(11-26-16)14-4-2-13(3-5-14)20(22,23)24)27-18-25-7-6-17(28-18)30-15(8-21)10-32-19(30)31/h2-7,9,11-12,15H,8,10H2,1H3,(H,25,27,28)/t12-,15-/m0/s1 | PDB
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Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) assessed as NADPH consumption using alpha-ketoglutarate as substrate by fluorescence assay |
ACS Med Chem Lett 9: 746-751 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00182
BindingDB Entry DOI: 10.7270/Q2SB48CZ |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM247843
(US10112931, Example 450 | US9434719, 450 as TFA sa...)Show SMILES C[C@H](F)[C@H]1COC(=O)N1c1nc(N[C@@H](C)c2cn(cn2)-c2ccc(Cl)cc2)ncc1F |r| Show InChI InChI=1S/C20H19ClF2N6O2/c1-11(22)17-9-31-20(30)29(17)18-15(23)7-24-19(27-18)26-12(2)16-8-28(10-25-16)14-5-3-13(21)4-6-14/h3-8,10-12,17H,9H2,1-2H3,(H,24,26,27)/t11-,12-,17+/m0/s1 | PDB
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Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) expressed in HCT116 cells assessed as reduction in 2-HG levels after 48 hrs by LC-MS/MS analysis |
ACS Med Chem Lett 9: 746-751 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00182
BindingDB Entry DOI: 10.7270/Q2SB48CZ |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM146127
(US8957068, 162)Show SMILES CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(Oc3ccccc3)cc2)n1 |r| Show InChI InChI=1S/C24H26N4O3/c1-16(2)21-15-30-24(29)28(21)22-13-14-25-23(27-22)26-17(3)18-9-11-20(12-10-18)31-19-7-5-4-6-8-19/h4-14,16-17,21H,15H2,1-3H3,(H,25,26,27)/t17-,21+/m0/s1 | PDB
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More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM247822
(US10112931, Example 429 | US9434719, 429 | US96886...)Show SMILES C[C@H](Nc1ncc(F)c(n1)N1[C@@H](CF)COC1=O)c1cn(cn1)-c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C19H17ClF2N6O2/c1-11(16-8-27(10-24-16)13-4-2-12(20)3-5-13)25-18-23-7-15(22)17(26-18)28-14(6-21)9-30-19(28)29/h2-5,7-8,10-11,14H,6,9H2,1H3,(H,23,25,26)/t11-,14-/m0/s1 | PDB
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Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) expressed in HCT116 cells assessed as reduction in 2-HG levels after 48 hrs by LC-MS/MS analysis |
ACS Med Chem Lett 9: 746-751 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00182
BindingDB Entry DOI: 10.7270/Q2SB48CZ |
More data for this
Ligand-Target Pair | |
Complement factor D [24-253]
(Homo sapiens (Human)) | BDBM171272
(1-(2-((1R,3S,5R)-3-(((R)-1-(3-Chloro-2-fluoropheny...)Show SMILES C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccncc12)c1cccc(Cl)c1F |r| Show InChI InChI=1S/C23H22ClFN6O3/c1-11(13-3-2-4-15(24)20(13)25)28-23(34)17-8-12-7-16(12)31(17)19(32)10-30-18-9-27-6-5-14(18)21(29-30)22(26)33/h2-6,9,11-12,16-17H,7-8,10H2,1H3,(H2,26,33)(H,28,34)/t11-,12-,16-,17+/m1/s1 | PDB
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Novartis Pharma AG
| Assay Description
Recombinant human FD (10 nM concentration) was incubated with compound
at various concentrations for 1 h at room temperature in 0.1 M PBS (pH
7.4) ... |
Nat Chem Biol 12: 1105-1110 (2016)
Article DOI: 10.1038/nchembio.2208
BindingDB Entry DOI: 10.7270/Q2KD1WR1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM247801
(US10112931, Example 404 | US9434719, 404 | US96886...)Show SMILES C[C@H](Nc1nccc(n1)N1[C@@H](CF)COC1=O)c1cn(cn1)-c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C19H18ClFN6O2/c1-12(16-9-26(11-23-16)14-4-2-13(20)3-5-14)24-18-22-7-6-17(25-18)27-15(8-21)10-29-19(27)28/h2-7,9,11-12,15H,8,10H2,1H3,(H,22,24,25)/t12-,15-/m0/s1 | PDB
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Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) expressed in HCT116 cells assessed as reduction in 2-HG levels after 48 hrs by LC-MS/MS analysis |
ACS Med Chem Lett 9: 746-751 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00182
BindingDB Entry DOI: 10.7270/Q2SB48CZ |
More data for this
Ligand-Target Pair | |
Protein Wnt-3a
(Homo sapiens (Human)) | BDBM50439795
(CHEMBL2419702 | US9181266, 34)Show SMILES CCCN(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(F)cc1 Show InChI InChI=1S/C25H31FN4O4/c1-2-10-30(14-22-27-21-9-13-34-16-20(21)25(33)28-22)23(31)15-29-11-7-18(8-12-29)24(32)17-3-5-19(26)6-4-17/h3-6,18H,2,7-16H2,1H3,(H,27,28,33) | PDB
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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 | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50458781
(CHEMBL4214694)Show SMILES CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2nc(no2)-c2ccc(Cl)cc2)n1 |r| Show InChI InChI=1S/C20H21ClN6O3/c1-11(2)15-10-29-20(28)27(15)16-8-9-22-19(24-16)23-12(3)18-25-17(26-30-18)13-4-6-14(21)7-5-13/h4-9,11-12,15H,10H2,1-3H3,(H,22,23,24)/t12-,15+/m0/s1 | PDB
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Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) using alphaKG as substrate in presence of NADPH by LC-MS/MS analysis |
ACS Med Chem Lett 9: 746-751 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00182
BindingDB Entry DOI: 10.7270/Q2SB48CZ |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50458784
(CHEMBL4216196)Show SMILES CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ncc(Oc3ccc(F)cc3)cn2)n1 |r| Show InChI InChI=1S/C22H23FN6O3/c1-13(2)18-12-31-22(30)29(18)19-8-9-24-21(28-19)27-14(3)20-25-10-17(11-26-20)32-16-6-4-15(23)5-7-16/h4-11,13-14,18H,12H2,1-3H3,(H,24,27,28)/t14-,18+/m0/s1 | PDB
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Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) using alphaKG as substrate in presence of NADPH by LC-MS/MS analysis |
ACS Med Chem Lett 9: 746-751 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00182
BindingDB Entry DOI: 10.7270/Q2SB48CZ |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50458777
(CHEMBL4216983)Show SMILES C[C@H](Nc1nccc(n1)N1[C@@H](CF)COC1=O)c1cn(cn1)-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C20H18F4N6O2/c1-12(16-9-29(11-26-16)14-4-2-13(3-5-14)20(22,23)24)27-18-25-7-6-17(28-18)30-15(8-21)10-32-19(30)31/h2-7,9,11-12,15H,8,10H2,1H3,(H,25,27,28)/t12-,15-/m0/s1 | PDB
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Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) expressed in HCT116 cells assessed as reduction in 2-HG levels after 48 hrs by LC-MS/MS analysis |
ACS Med Chem Lett 9: 746-751 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00182
BindingDB Entry DOI: 10.7270/Q2SB48CZ |
More data for this
Ligand-Target Pair | |
Protein Wnt-3a
(Homo sapiens (Human)) | BDBM50439800
(CHEMBL2419697 | US9181266, 1)Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CC(=O)NCc2nc3CCOCc3c(=O)[nH]2)CC1 Show InChI InChI=1S/C22H25FN4O4/c23-16-3-1-14(2-4-16)21(29)15-5-8-27(9-6-15)12-20(28)24-11-19-25-18-7-10-31-13-17(18)22(30)26-19/h1-4,15H,5-13H2,(H,24,28)(H,25,26,30) | PDB
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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 | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50458777
(CHEMBL4216983)Show SMILES C[C@H](Nc1nccc(n1)N1[C@@H](CF)COC1=O)c1cn(cn1)-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C20H18F4N6O2/c1-12(16-9-29(11-26-16)14-4-2-13(3-5-14)20(22,23)24)27-18-25-7-6-17(28-18)30-15(8-21)10-32-19(30)31/h2-7,9,11-12,15H,8,10H2,1H3,(H,25,27,28)/t12-,15-/m0/s1 | PDB
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Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of IDH1 R132C mutant (unknown origin) assessed as NADPH consumption using alpha-ketoglutarate as substrate by fluorescence assay |
ACS Med Chem Lett 9: 746-751 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00182
BindingDB Entry DOI: 10.7270/Q2SB48CZ |
More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50458783
(CHEMBL4217038)Show SMILES C[C@H](Nc1ncc(F)c(n1)N1[C@@H](C)COC1=O)c1cn(cn1)-c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C19H18ClFN6O2/c1-11-9-29-19(28)27(11)17-15(21)7-22-18(25-17)24-12(2)16-8-26(10-23-16)14-5-3-13(20)4-6-14/h3-8,10-12H,9H2,1-2H3,(H,22,24,25)/t11-,12-/m0/s1 | PDB
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Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) expressed in HCT116 cells assessed as reduction in 2-HG levels after 48 hrs by LC-MS/MS analysis |
ACS Med Chem Lett 9: 746-751 (2018)
Article DOI: 10.1021/acsmedchemlett.8b00182
BindingDB Entry DOI: 10.7270/Q2SB48CZ |
More data for this
Ligand-Target Pair | |
Protein Wnt-3a
(Homo sapiens (Human)) | BDBM50439797
(CHEMBL2419700 | US9181266, 22)Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CC(=O)N(Cc2ccccn2)Cc2nc3CCOCc3c(=O)[nH]2)CC1 Show InChI InChI=1S/C28H30FN5O4/c29-21-6-4-19(5-7-21)27(36)20-8-12-33(13-9-20)17-26(35)34(15-22-3-1-2-11-30-22)16-25-31-24-10-14-38-18-23(24)28(37)32-25/h1-7,11,20H,8-10,12-18H2,(H,31,32,37) | PDB
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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)) | BDBM50439798
(CHEMBL2419699 | US9181266, 38)Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CC(=O)N(Cc2ccccc2)Cc2nc3CCOCc3c(=O)[nH]2)CC1 Show InChI InChI=1S/C29H31FN4O4/c30-23-8-6-21(7-9-23)28(36)22-10-13-33(14-11-22)18-27(35)34(16-20-4-2-1-3-5-20)17-26-31-25-12-15-38-19-24(25)29(37)32-26/h1-9,22H,10-19H2,(H,31,32,37) | PDB
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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)) | BDBM50439794
(CHEMBL2419703)Show SMILES CCN(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(F)cc1 Show InChI InChI=1S/C24H29FN4O4/c1-2-29(13-21-26-20-9-12-33-15-19(20)24(32)27-21)22(30)14-28-10-7-17(8-11-28)23(31)16-3-5-18(25)6-4-16/h3-6,17H,2,7-15H2,1H3,(H,26,27,32) | PDB
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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 | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50279397
(CHEMBL4169151 | US11311527, Cpd ID IDH889 | US1137...)Show SMILES CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ncc(cn2)-c2ccc(F)c(C)c2)n1 |r| Show InChI InChI=1S/C23H25FN6O2/c1-13(2)19-12-32-23(31)30(19)20-7-8-25-22(29-20)28-15(4)21-26-10-17(11-27-21)16-5-6-18(24)14(3)9-16/h5-11,13,15,19H,12H2,1-4H3,(H,25,28,29)/t15-,19+/m0/s1 | PDB
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TBA
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Citation and Details
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More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Protein Wnt-3a
(Homo sapiens (Human)) | BDBM50318567
(2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-5H-thiop...)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) | PDB
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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 | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50458784
(CHEMBL4216196)Show SMILES CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ncc(Oc3ccc(F)cc3)cn2)n1 |r| Show InChI InChI=1S/C22H23FN6O3/c1-13(2)18-12-31-22(30)29(18)19-8-9-24-21(28-19)27-14(3)20-25-10-17(11-26-20)32-16-6-4-15(23)5-7-16/h4-11,13-14,18H,12H2,1-3H3,(H,24,27,28)/t14-,18+/m0/s1 | PDB
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| |
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More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50615219
(CHEMBL5273829)Show SMILES CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(Cl)c(Cl)c2)n1 |r| | PDB
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Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM146015
(US8957068, 50)Show SMILES CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc3ccccc3c2)n1 |r| Show InChI InChI=1S/C22H24N4O2/c1-14(2)19-13-28-22(27)26(19)20-10-11-23-21(25-20)24-15(3)17-9-8-16-6-4-5-7-18(16)12-17/h4-12,14-15,19H,13H2,1-3H3,(H,23,24,25)/t15-,19+/m0/s1 | PDB
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Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50615219
(CHEMBL5273829)Show SMILES CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(Cl)c(Cl)c2)n1 |r| | PDB
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Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 2
(Homo sapiens (Human)) | BDBM50318567
(2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-5H-thiop...)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) | PDB
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Novartis Institutes for Biomedical Research Incorporated
Curated by ChEMBL
| Assay Description
Inhibition of PARP2 (unknown origin) after 60 mins by LC-MS analysis |
J Med Chem 56: 7049-59 (2013)
Article DOI: 10.1021/jm400826j
BindingDB Entry DOI: 10.7270/Q2KS6SZ5 |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 2
(Homo sapiens (Human)) | BDBM50318567
(2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-5H-thiop...)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) | PDB
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PubMed
| n/a | n/a | 106 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of PARP2 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis |
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 | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50615222
(CHEMBL5269195)Show SMILES CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(cc2)-c2ccccc2)n1 |r| | PDB
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More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM146034
(US8957068, 129 | US8957068, 69)Show SMILES COc1cccc(c1)[C@H](C)Nc1nccc(n1)N1[C@H](COC1=O)C(C)C |r| Show InChI InChI=1S/C19H24N4O3/c1-12(2)16-11-26-19(24)23(16)17-8-9-20-18(22-17)21-13(3)14-6-5-7-15(10-14)25-4/h5-10,12-13,16H,11H2,1-4H3,(H,20,21,22)/t13-,16+/m0/s1 | PDB
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| | n/a | n/a | 130 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
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More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50615218
(CHEMBL5289157)Show SMILES CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(Cl)cc2)n1 |r| | PDB
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Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50439799
(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) | PDB
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Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibition of PARP1 (unknown origin) assessed as nicotinamide concentration by LC-MS analysis |
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 | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM146053
(US8957068, 88)Show SMILES CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(F)cc2)n1 |r| Show InChI InChI=1S/C18H21FN4O2/c1-11(2)15-10-25-18(24)23(15)16-8-9-20-17(22-16)21-12(3)13-4-6-14(19)7-5-13/h4-9,11-12,15H,10H2,1-3H3,(H,20,21,22)/t12-,15+/m0/s1 | PDB
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More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM145968
(US8957068, 3)Show SMILES CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccccc2)n1 |r| Show InChI InChI=1S/C18H22N4O2/c1-12(2)15-11-24-18(23)22(15)16-9-10-19-17(21-16)20-13(3)14-7-5-4-6-8-14/h4-10,12-13,15H,11H2,1-3H3,(H,19,20,21)/t13-,15+/m0/s1 | PDB
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Ligand-Target Pair |
3D Structure (crystal) |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50615218
(CHEMBL5289157)Show SMILES CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(Cl)cc2)n1 |r| | PDB
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TBA
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More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM146015
(US8957068, 50)Show SMILES CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc3ccccc3c2)n1 |r| Show InChI InChI=1S/C22H24N4O2/c1-14(2)19-13-28-22(27)26(19)20-10-11-23-21(25-20)24-15(3)17-9-8-16-6-4-5-7-18(16)12-17/h4-12,14-15,19H,13H2,1-3H3,(H,23,24,25)/t15-,19+/m0/s1 | PDB
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More data for this
Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM50615222
(CHEMBL5269195)Show SMILES CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(cc2)-c2ccccc2)n1 |r| | PDB
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Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM146064
(US8957068, 99)Show SMILES CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cccc(Cl)c2)n1 |r| Show InChI InChI=1S/C18H21ClN4O2/c1-11(2)15-10-25-18(24)23(15)16-7-8-20-17(22-16)21-12(3)13-5-4-6-14(19)9-13/h4-9,11-12,15H,10H2,1-3H3,(H,20,21,22)/t12-,15+/m0/s1 | PDB
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Ligand-Target Pair | |
Isocitrate dehydrogenase [NADP] cytoplasmic
(Homo sapiens (Human)) | BDBM146208
(US8957068, 260)Show SMILES CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccccc2F)n1 |r| Show InChI InChI=1S/C18H21FN4O2/c1-11(2)15-10-25-18(24)23(15)16-8-9-20-17(22-16)21-12(3)13-6-4-5-7-14(13)19/h4-9,11-12,15H,10H2,1-3H3,(H,20,21,22)/t12-,15+/m0/s1 | PDB
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Ligand-Target Pair | |
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