BDBM50539763 Adagrasib::MRTX-849::MRTX849::Mrtx-849::Mrtx849
SMILES: CN1CCC[C@H]1COc1nc2CN(CCc2c(n1)N1CCN([C@@H](CC#N)C1)C(=O)C(F)=C)c1cccc2cccc(Cl)c12
InChI Key: InChIKey=PEMUGDMSUDYLHU-ZEQRLZLVSA-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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
GTPase KRas (Homo sapiens (Human)) | BDBM50539763 (Adagrasib | MRTX-849 | MRTX849 | Mrtx-849 | Mrtx84...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase MCE PC cid PC sid UniChem | PubMed | 3.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Array BioPharma Inc Curated by ChEMBL | Assay Description Inhibition of recombinant KRAS G12C mutant (unknown origin) assessed as rate of inactivation by LC-MS analysis | J Med Chem 63: 6679-6693 (2020) | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
GTPase KRas (Homo sapiens (Human)) | BDBM50539763 (Adagrasib | MRTX-849 | MRTX849 | Mrtx-849 | Mrtx84...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase MCE PC cid PC sid UniChem | n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a | |
TBA | Citation and Details | ||||||||||||
More data for this Ligand-Target Pair | |||||||||||||
GTPase KRas (Homo sapiens (Human)) | BDBM50539763 (Adagrasib | MRTX-849 | MRTX849 | Mrtx-849 | Mrtx84...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase MCE PC cid PC sid UniChem | PubMed | n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Array BioPharma Inc Curated by ChEMBL | Assay Description Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation incubated for 3 hrs by in-cell western method | J Med Chem 63: 6679-6693 (2020) | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
GTPase KRas (Homo sapiens (Human)) | BDBM50539763 (Adagrasib | MRTX-849 | MRTX849 | Mrtx-849 | Mrtx84...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase MCE PC cid PC sid UniChem | PubMed | n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Array BioPharma Inc Curated by ChEMBL | Assay Description Inhibition of KRAS G12C mutant in human MIAPaCa2 cells assessed as reduction in ERK phosphorylation incubated for 24 hrs by in-cell western method | J Med Chem 63: 6679-6693 (2020) | |||||||||||
More data for this Ligand-Target Pair |