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SMILES: C[C@@H]1Cc2c([nH]c3ccc(F)cc23)[C@H](N1CC(F)(F)CO)c1c(F)cc(NC2CN(CCCF)C2)cc1F
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Cytochrome P450 2D6 (Homo sapiens (Human)) | BDBM50572809 (CHEMBL4866043) | PDB UniProtKB/SwissProt GoogleScholar AffyNet  | 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 Reversible inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 10 mins followed by NADPH addition by ... | Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00847 BindingDB Entry DOI: 10.7270/Q20R9T67 | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Estrogen receptor (Homo sapiens (Human)) | BDBM50572809 (CHEMBL4866043) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | n/a | n/a | 0.0600 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA | Assay Description Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay | Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00847 BindingDB Entry DOI: 10.7270/Q20R9T67 | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Cytochrome P450 3A4 (Homo sapiens (Human)) | BDBM50572809 (CHEMBL4866043) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | n/a | n/a | 2.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA | Assay Description Reversible inhibition of CYP3A4 in human liver microsomes at 10 uM using midazolam as substrate preincubated for 10 mins followed by NADPH addition b... | Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00847 BindingDB Entry DOI: 10.7270/Q20R9T67 | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| 1,3-beta-glucan synthase component GSC2 (Saccharomyces cerevisiae) | BDBM50572809 (CHEMBL4866043) | PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | n/a | n/a | 2.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA | Assay Description Inhibition of human ERG expressed in HEK293 cells incubated for 5 mins by patch clamp assay | Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00847 BindingDB Entry DOI: 10.7270/Q20R9T67 | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Cytochrome P450 2C9 (Homo sapiens (Human)) | BDBM50572809 (CHEMBL4866043) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | 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 Reversible inhibition of CYP2C9 in human liver microsomes using (s)-warfarin as substrate preincubated for 30 mins followed by NADPH addition by LC/M... | Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00847 BindingDB Entry DOI: 10.7270/Q20R9T67 | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Cytochrome P450 2C19 (Homo sapiens) | BDBM50572809 (CHEMBL4866043) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | 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 Reversible inhibition of CYP2C19 in human liver microsomes using (S)-Mephenytoin as substrate preincubated for 40 mins followed by NADPH addition by ... | Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00847 BindingDB Entry DOI: 10.7270/Q20R9T67 | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Cytochrome P450 3A4 (Homo sapiens (Human)) | BDBM50572809 (CHEMBL4866043) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | n/a | n/a | 1.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA | Assay Description Reversible inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 10 mins followed by NADPH addition by LC/M... | Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00847 BindingDB Entry DOI: 10.7270/Q20R9T67 | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
