Found 7 hits Enz. Inhib. hit(s) with Target = 'Isocitrate dehydrogenase [NADP] cytoplasmic' and Ligand = 'BDBM50279397' 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 |
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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UniProtKB/SwissProt
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| PDB Article PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Saint Petersburg State University
Curated by ChEMBL
| Assay Description Inhibition of IDH1 R132H mutant in human HCT116 cells assessed as reduction in 2-HG level after 48 hrs by LC-MS/MS analysis |
ACS Med Chem Lett 8: 1105-1109 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00300 BindingDB Entry DOI: 10.7270/Q2K93B25 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
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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UniProtKB/SwissProt
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| PDB
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this Ligand-Target Pair | 3D Structure (crystal) |
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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UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
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MCE PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description Inhibition of IDH1 R132H mutant (unknown origin) |
Bioorg Med Chem 25: 6379-6387 (2017)
Article DOI: 10.1016/j.bmc.2017.10.009 BindingDB Entry DOI: 10.7270/Q26M39CG |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
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
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
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MCE PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Saint Petersburg State University
Curated by ChEMBL
| Assay Description Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate by LC-MS/MS analysis |
ACS Med Chem Lett 8: 1105-1109 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00300 BindingDB Entry DOI: 10.7270/Q2K93B25 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
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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UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
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MCE PC cid PC sid PDB UniChem
Similars
| PDB
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this Ligand-Target Pair | 3D Structure (crystal) |
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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UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
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MCE PC cid PC sid PDB UniChem
Similars
| PDB
| n/a | n/a | 72 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this Ligand-Target Pair | 3D Structure (crystal) |
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
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid PDB UniChem
Similars
| PDB
| n/a | n/a | 1.38E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this Ligand-Target Pair | 3D Structure (crystal) |