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SMILES: CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)cc(C)n3)nn2)nn1
InChI Key:
| 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 (Homo sapiens (Human)) | BDBM50548670 (CHEMBL4741924) | PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet  | Purchase MCE PC cid PC sid UniChem | Article PubMed | n/a | n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a |
TBA | Assay Description Binding affinity to wild-type human partial length JAK3 JH1 catalytic domain (I781 to S1124 residues) expressed in mammalian expression system by Kin... | Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01398 BindingDB Entry DOI: 10.7270/Q25D8WGC | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Cytochrome P450 3A4 (Homo sapiens (Human)) | BDBM50548670 (CHEMBL4741924) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase MCE PC cid PC sid UniChem | Article PubMed | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA | Assay Description Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate measured after 5 mins in presence of NADPH by LC-MS/MS analysis | Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01398 BindingDB Entry DOI: 10.7270/Q25D8WGC | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Cytochrome P450 2D6 (Homo sapiens (Human)) | BDBM50548670 (CHEMBL4741924) | PDB UniProtKB/SwissProt GoogleScholar AffyNet | Purchase MCE PC cid PC sid UniChem | Article PubMed | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA | Assay Description Inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate measured after 10 mins in presence of NADPH by LC-MS/MS analysis | Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01398 BindingDB Entry DOI: 10.7270/Q25D8WGC | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Cytochrome P450 2C9 (Homo sapiens (Human)) | BDBM50548670 (CHEMBL4741924) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase MCE PC cid PC sid UniChem | Article PubMed | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA | Assay Description Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate measured after 10 mins in presence of NADPH by LC-MS/MS analysis | Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01398 BindingDB Entry DOI: 10.7270/Q25D8WGC | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Glutaminase liver isoform, mitochondrial (Homo sapiens) | BDBM50548670 (CHEMBL4741924) | PDB UniProtKB/SwissProt GoogleScholar AffyNet | Purchase MCE PC cid PC sid UniChem | Article PubMed | n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA | Assay Description Inhibition of recombinant human GLS2 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured for 20 mins by... | Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01398 BindingDB Entry DOI: 10.7270/Q25D8WGC | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Cytochrome P450 1A2 (Homo sapiens (Human)) | BDBM50548670 (CHEMBL4741924) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase MCE PC cid PC sid UniChem | Article PubMed | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA | Assay Description Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate measured after 10 mins in presence of NADPH by LC-MS/MS analysis | Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01398 BindingDB Entry DOI: 10.7270/Q25D8WGC | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Glutaminase kidney isoform, mitochondrial (Homo sapiens (Human)) | BDBM50548670 (CHEMBL4741924) | PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | Purchase MCE PC cid PC sid UniChem | Article PubMed | n/a | n/a | 31 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA | Assay Description Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins ... | Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01398 BindingDB Entry DOI: 10.7270/Q25D8WGC | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human)) | BDBM50548670 (CHEMBL4741924) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase MCE PC cid PC sid UniChem | Article PubMed | n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA | Assay Description Inhibition of human ERG stably expressed in CHO cells at -80 mV by automated Qpatch electrophysiological assay | Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01398 BindingDB Entry DOI: 10.7270/Q25D8WGC | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Glutaminase kidney isoform, mitochondrial (Homo sapiens (Human)) | BDBM50548670 (CHEMBL4741924) | PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | Purchase MCE PC cid PC sid UniChem | Article PubMed | n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA | Assay Description Inhibition of GLS1 in human A549 cells assessed as reduction in conversion of glutamine to glutamate measured after 24 hrs | Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01398 BindingDB Entry DOI: 10.7270/Q25D8WGC | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Cytochrome P450 2C19 (Homo sapiens (Human)) | BDBM50548670 (CHEMBL4741924) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase MCE PC cid PC sid UniChem | Article PubMed | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA | Assay Description Inhibition of CYP2C19 in human liver microsomes using S-Mephenytoin as substrate measured after 45 mins in presence of NADPH by LC-MS/MS analysis | Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01398 BindingDB Entry DOI: 10.7270/Q25D8WGC | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
