null
SMILES: C[C@H]1SC(N)=N[C@@](C)([C@H]1F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F
InChI Key: InChIKey=JWJQXZNLFNMIHE-AHRODOEDSA-N
PDB links: 1 PDB ID matches this monomer.
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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Beta-secretase 2 (Homo sapiens (Human)) | BDBM50505569 (CHEMBL4557670) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | MCE PC cid PC sid PDB UniChem | Article PubMed | n/a | n/a | 7.10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA Curated by ChEMBL | Assay Description Inhibition of BACE2 (unknown origin) by HTRF assay | J Med Chem 62: 9331-9337 (2019) Article DOI: 10.1021/acs.jmedchem.9b01140 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2D6 (Homo sapiens (Human)) | BDBM50505569 (CHEMBL4557670) | PDB UniProtKB/SwissProt GoogleScholar AffyNet | MCE PC cid PC sid PDB UniChem | Article PubMed | n/a | n/a | 3.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA Curated by ChEMBL | Assay Description Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 15 mins in presence of NADPH by LC/MS/MS analysis | J Med Chem 62: 9331-9337 (2019) Article DOI: 10.1021/acs.jmedchem.9b01140 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2C9 (Homo sapiens (Human)) | BDBM50505569 (CHEMBL4557670) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | MCE PC cid PC sid PDB UniChem | Article PubMed | n/a | n/a | 3.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA Curated by ChEMBL | Assay Description Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate incubated for 15 mins in presence of NADPH by fluorescence method | J Med Chem 62: 9331-9337 (2019) Article DOI: 10.1021/acs.jmedchem.9b01140 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2C9 (Homo sapiens (Human)) | BDBM50505569 (CHEMBL4557670) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | MCE PC cid PC sid PDB UniChem | Article PubMed | n/a | n/a | 3.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA Curated by ChEMBL | Assay Description Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate incubated for 15 mins in presence of NADPH by LC/MS/MS analysis | J Med Chem 62: 9331-9337 (2019) Article DOI: 10.1021/acs.jmedchem.9b01140 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Beta-secretase 1 (Homo sapiens (Human)) | BDBM50505569 (CHEMBL4557670) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | MCE PC cid PC sid PDB UniChem | Article PubMed | n/a | n/a | 0.380 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA Curated by ChEMBL | Assay Description Inhibition of BACE1 in human SH-SY5Y cells expressing human wild type amyloid precursor protein assessed as reduction in amyloidbeta40 production inc... | J Med Chem 62: 9331-9337 (2019) Article DOI: 10.1021/acs.jmedchem.9b01140 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
1,3-beta-glucan synthase component GSC2 (Saccharomyces cerevisiae) | BDBM50505569 (CHEMBL4557670) | KEGG UniProtKB/SwissProt GoogleScholar AffyNet | MCE PC cid PC sid PDB UniChem | Article PubMed | n/a | n/a | 5.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA Curated by ChEMBL | Assay Description Inhibition of human ERG at -80 mV holding potential by automated Qpatch clamp assay | J Med Chem 62: 9331-9337 (2019) Article DOI: 10.1021/acs.jmedchem.9b01140 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Beta-secretase 1 (Homo sapiens (Human)) | BDBM50505569 (CHEMBL4557670) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | MCE PC cid PC sid PDB UniChem | Article PubMed | n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA Curated by ChEMBL | Assay Description Inhibition of recombinant human BACE1 incubated for 3 hrs using APP derived peptide as substrate by HTRF assay | J Med Chem 62: 9331-9337 (2019) Article DOI: 10.1021/acs.jmedchem.9b01140 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2D6 (Homo sapiens (Human)) | BDBM50505569 (CHEMBL4557670) | PDB UniProtKB/SwissProt GoogleScholar AffyNet | MCE PC cid PC sid PDB UniChem | Article PubMed | n/a | n/a | 3.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA Curated by ChEMBL | Assay Description Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 15 mins in presence of NADPH by fluorescence method | J Med Chem 62: 9331-9337 (2019) Article DOI: 10.1021/acs.jmedchem.9b01140 | |||||||||||
More data for this Ligand-Target Pair |