BDBM279948 US10028961, Compound 101::US10172864, Compound 101::US10946023, Compound 101
SMILES: C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(n1)-c1cccc(Cl)n1)C(F)(F)F
InChI Key: InChIKey=QCZAWDGAVJMPTA-RNFRBKRXSA-N
Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
IDH1 R132H (Homo sapiens (Human)) | BDBM279948 (US10028961, Compound 101 | US10172864, Compound 10...) | PDB GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | PDB US Patent | n/a | n/a | <50 | n/a | n/a | n/a | n/a | 6.5 | 25 |
Agios Pharmaceuticals, Inc. US Patent | Assay Description In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema... | US Patent US10028961 (2018) BindingDB Entry DOI: 10.7270/Q2ZW1NXM | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
IDH1 R132C (Homo sapiens (Human)) | BDBM279948 (US10028961, Compound 101 | US10172864, Compound 10...) | PDB GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | PDB US Patent | n/a | n/a | <50 | n/a | n/a | n/a | n/a | n/a | n/a |
Agios Pharmaceuticals, Inc. US Patent | Assay Description A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti... | US Patent US10946023 (2021) | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
IDH2(R140Q) (Homo sapiens (Human)) | BDBM279948 (US10028961, Compound 101 | US10172864, Compound 10...) | PDB GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | PDB US Patent | n/a | n/a | <50 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Agios Pharmaceuticals, Inc. US Patent | Assay Description Compounds are assayed for IDH2 R140Q inhibitory activity through a cofactor depletion assay. Compounds are preincubated with enzyme, then the reactio... | US Patent US10028961 (2018) BindingDB Entry DOI: 10.7270/Q2ZW1NXM | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
IDH1 R132H (Homo sapiens (Human)) | BDBM279948 (US10028961, Compound 101 | US10172864, Compound 10...) | PDB GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | PDB US Patent | n/a | n/a | <50 | n/a | n/a | n/a | n/a | 6.5 | 25 |
Agios Pharmaceuticals, Inc. US Patent | Assay Description In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema... | US Patent US10028961 (2018) BindingDB Entry DOI: 10.7270/Q2ZW1NXM | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
IDH1 R132H (Homo sapiens (Human)) | BDBM279948 (US10028961, Compound 101 | US10172864, Compound 10...) | PDB GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | PDB US Patent | n/a | n/a | <50 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Agios Pharmaceuticals, Inc. US Patent | Assay Description A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti... | US Patent US10028961 (2018) BindingDB Entry DOI: 10.7270/Q2ZW1NXM | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
IDH1 R132C (Homo sapiens (Human)) | BDBM279948 (US10028961, Compound 101 | US10172864, Compound 10...) | PDB GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | PDB US Patent | n/a | n/a | <50 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Agios Pharmaceuticals, Inc. US Patent | Assay Description A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti... | US Patent US10028961 (2018) BindingDB Entry DOI: 10.7270/Q2ZW1NXM | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
IDH1 R132H (Homo sapiens (Human)) | BDBM279948 (US10028961, Compound 101 | US10172864, Compound 10...) | PDB GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | PDB US Patent | n/a | n/a | <50 | n/a | n/a | n/a | n/a | n/a | n/a |
Agios Pharmaceuticals, Inc. US Patent | Assay Description In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema... | US Patent US10172864 (2019) BindingDB Entry DOI: 10.7270/Q2ZK5JQ3 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
IDH1 R132H (Homo sapiens (Human)) | BDBM279948 (US10028961, Compound 101 | US10172864, Compound 10...) | PDB GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | PDB US Patent | n/a | n/a | <50 | n/a | n/a | n/a | n/a | n/a | n/a |
Agios Pharmaceuticals, Inc. US Patent | Assay Description In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema... | US Patent US10172864 (2019) BindingDB Entry DOI: 10.7270/Q2ZK5JQ3 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
IDH2(R140Q) (Homo sapiens (Human)) | BDBM279948 (US10028961, Compound 101 | US10172864, Compound 10...) | PDB GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | PDB US Patent | n/a | n/a | <50 | n/a | n/a | n/a | n/a | n/a | n/a |
Agios Pharmaceuticals, Inc. US Patent | Assay Description Compounds are assayed for IDH2 R140Q inhibitory activity through a cofactor depletion assay. Compounds are preincubated with enzyme, then the reactio... | US Patent US10172864 (2019) BindingDB Entry DOI: 10.7270/Q2ZK5JQ3 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
IDH1 R132H (Homo sapiens (Human)) | BDBM279948 (US10028961, Compound 101 | US10172864, Compound 10...) | PDB GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | PDB US Patent | n/a | n/a | <50 | n/a | n/a | n/a | n/a | n/a | n/a |
Agios Pharmaceuticals, Inc. US Patent | Assay Description In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema... | US Patent US10172864 (2019) BindingDB Entry DOI: 10.7270/Q2ZK5JQ3 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
IDH1 R132H (Homo sapiens (Human)) | BDBM279948 (US10028961, Compound 101 | US10172864, Compound 10...) | PDB GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | PDB US Patent | n/a | n/a | <50 | n/a | n/a | n/a | n/a | n/a | n/a |
Agios Pharmaceuticals, Inc. US Patent | Assay Description A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti... | US Patent US10172864 (2019) BindingDB Entry DOI: 10.7270/Q2ZK5JQ3 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
IDH1 R132C (Homo sapiens (Human)) | BDBM279948 (US10028961, Compound 101 | US10172864, Compound 10...) | PDB GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | PDB US Patent | n/a | n/a | <50 | n/a | n/a | n/a | n/a | n/a | n/a |
Agios Pharmaceuticals, Inc. US Patent | Assay Description A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti... | US Patent US10172864 (2019) BindingDB Entry DOI: 10.7270/Q2ZK5JQ3 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human)) | BDBM279948 (US10028961, Compound 101 | US10172864, Compound 10...) | PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | PDB Article PubMed | n/a | n/a | 0.0400 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University Curated by ChEMBL | Assay Description Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in 2-HG levels after 90 mins in presence of NADPH by resazurin-based assay | J Med Chem 61: 8981-9003 (2018) Article DOI: 10.1021/acs.jmedchem.8b00159 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human)) | BDBM279948 (US10028961, Compound 101 | US10172864, Compound 10...) | PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | PDB Article PubMed | n/a | n/a | 0.0400 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University Curated by ChEMBL | Assay Description Inhibition of IDH1 R132S mutant (unknown origin) assessed as reduction in 2-HG levels after 90 mins in presence of NADPH by resazurin-based assay | J Med Chem 61: 8981-9003 (2018) Article DOI: 10.1021/acs.jmedchem.8b00159 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Isocitrate dehydrogenase 2 (IDH2) (Homo sapiens (Human)) | BDBM279948 (US10028961, Compound 101 | US10172864, Compound 10...) | PDB UniProtKB/SwissProt GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | PDB Article PubMed | n/a | n/a | 130 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University Curated by ChEMBL | Assay Description Inhibition of IDH2 R172K mutant (unknown origin) assessed as reduction in 2-HG levels after 90 mins in presence of NADPH by resazurin-based assay | J Med Chem 61: 8981-9003 (2018) Article DOI: 10.1021/acs.jmedchem.8b00159 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Isocitrate dehydrogenase 2 (IDH2) (Homo sapiens (Human)) | BDBM279948 (US10028961, Compound 101 | US10172864, Compound 10...) | PDB UniProtKB/SwissProt GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | PDB Article PubMed | n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University Curated by ChEMBL | Assay Description Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in 2-HG levels after 90 mins in presence of NADPH by resazurin-based assay | J Med Chem 61: 8981-9003 (2018) Article DOI: 10.1021/acs.jmedchem.8b00159 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human)) | BDBM279948 (US10028961, Compound 101 | US10172864, Compound 10...) | PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | PDB Article PubMed | n/a | n/a | 0.0400 | 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) assessed as reduction in 2-HG levels after 90 mins in presence of NADPH by resazurin-based assay | J Med Chem 61: 8981-9003 (2018) Article DOI: 10.1021/acs.jmedchem.8b00159 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human)) | BDBM279948 (US10028961, Compound 101 | US10172864, Compound 10...) | PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | PDB Article PubMed | n/a | n/a | 0.0400 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University Curated by ChEMBL | Assay Description Inhibition of IDH1 R132G mutant (unknown origin) assessed as reduction in 2-HG levels after 90 mins in presence of NADPH by resazurin-based assay | J Med Chem 61: 8981-9003 (2018) Article DOI: 10.1021/acs.jmedchem.8b00159 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
IDH1 WT/IDH1 R132H (Homo sapiens (Human)) | BDBM279948 (US10028961, Compound 101 | US10172864, Compound 10...) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | PDB US Patent | n/a | n/a | <50 | n/a | n/a | n/a | n/a | n/a | n/a |
Agios Pharmaceuticals, Inc. US Patent | Assay Description In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema... | US Patent US10946023 (2021) | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
IDH1 WT/IDH1 R132C (Homo sapiens (Human)) | BDBM279948 (US10028961, Compound 101 | US10172864, Compound 10...) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | PDB US Patent | n/a | n/a | <50 | n/a | n/a | n/a | n/a | n/a | n/a |
Agios Pharmaceuticals, Inc. US Patent | Assay Description In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema... | US Patent US10946023 (2021) | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
IDH2(R140Q) (Homo sapiens (Human)) | BDBM279948 (US10028961, Compound 101 | US10172864, Compound 10...) | PDB GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | PDB US Patent | n/a | n/a | <50 | n/a | n/a | n/a | n/a | n/a | n/a |
Agios Pharmaceuticals, Inc. US Patent | Assay Description Compounds are assayed for IDH2 R140Q inhibitory activity through a cofactor depletion assay. Compounds are preincubated with enzyme, then the reactio... | US Patent US10946023 (2021) | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
IDH1 WT/IDH1 R132H (Homo sapiens (Human)) | BDBM279948 (US10028961, Compound 101 | US10172864, Compound 10...) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | PDB US Patent | n/a | n/a | <50 | n/a | n/a | n/a | n/a | n/a | n/a |
Agios Pharmaceuticals, Inc. US Patent | Assay Description In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema... | US Patent US10946023 (2021) | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
IDH1 R132H (Homo sapiens (Human)) | BDBM279948 (US10028961, Compound 101 | US10172864, Compound 10...) | PDB GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | PDB US Patent | n/a | n/a | <50 | n/a | n/a | n/a | n/a | n/a | n/a |
Agios Pharmaceuticals, Inc. US Patent | Assay Description A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti... | US Patent US10946023 (2021) | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
IDH1 R132C (Homo sapiens (Human)) | BDBM279948 (US10028961, Compound 101 | US10172864, Compound 10...) | PDB GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem | PDB US Patent | n/a | n/a | <50 | n/a | n/a | n/a | n/a | 6.5 | 25 |
Agios Pharmaceuticals, Inc. US Patent | Assay Description In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema... | US Patent US10028961 (2018) BindingDB Entry DOI: 10.7270/Q2ZW1NXM | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) |