null
SMILES: CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1C)-c1cc(Cl)c(O)cc1O
InChI Key: InChIKey=RXSXHCNTLOATRW-UHFFFAOYSA-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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Heat shock protein HSP 90-alpha (Homo sapiens (Human)) | BDBM265209 (US10413550, Example 41j | US11234987, Example 41j ...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | 32 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vernalis (R&D) Ltd. Curated by ChEMBL | Assay Description Displacement of fluorescein-labelled VER160364 from HSP90A (unknown origin) after 90 mins by fluorescence polarization assay | J Med Chem 60: 2271-2286 (2017) Article DOI: 10.1021/acs.jmedchem.6b01478 BindingDB Entry DOI: 10.7270/Q2XG9TDJ | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (Homo sapiens (Human)) | BDBM265209 (US10413550, Example 41j | US11234987, Example 41j ...) | PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | 136 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vernalis (R&D) Ltd. Curated by ChEMBL | Assay Description Binding affinity to PDHK1 (unknown origin) by isothermal titration calorimetry | J Med Chem 60: 2271-2286 (2017) Article DOI: 10.1021/acs.jmedchem.6b01478 BindingDB Entry DOI: 10.7270/Q2XG9TDJ | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
ATP-dependent molecular chaperone HSP82 (Saccharomyces cerevisiae) | BDBM265209 (US10413550, Example 41j | US11234987, Example 41j ...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | PC cid PC sid UniChem | n/a | n/a | <1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | |
TBA | Citation and Details | ||||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Endoplasmin/Heat shock protein 75/Heat shock protein HSP 90-alpha/Heat shock protein HSP 90-beta (Homo sapiens (Human)-Alligator mississippiensis (A...) | BDBM265209 (US10413550, Example 41j | US11234987, Example 41j ...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem | US Patent | n/a | n/a | <1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research US Patent | Assay Description (1) Greiner 384-well (Greiner 781101) or Costar 384-well flat-bottomed polystyrene multiwell plates (VWR). (2) Assay buffer of (a) 100 mM Tris... | US Patent US10413550 (2019) BindingDB Entry DOI: 10.7270/Q2C82CP2 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Heat shock protein HSP 90-alpha (Homo sapiens (Human)) | BDBM265209 (US10413550, Example 41j | US11234987, Example 41j ...) | 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 | n/a | 0.00100 | n/a | n/a | n/a | n/a | n/a |
Vernalis (R&D) Ltd. Curated by ChEMBL | Assay Description Binding affinity to HSP90A (unknown origin) by surface plasmon resonance method | J Med Chem 60: 2271-2286 (2017) Article DOI: 10.1021/acs.jmedchem.6b01478 BindingDB Entry DOI: 10.7270/Q2XG9TDJ | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Heat shock protein HSP 90-alpha (Homo sapiens (Human)) | BDBM265209 (US10413550, Example 41j | US11234987, Example 41j ...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem | US Patent | n/a | n/a | <1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vernalis (R&D) Ltd.; Cancer Research Technology Limited; The Institute of Cancer Research US Patent | Assay Description Fluorescence polarization {also known as fluorescence anisotropy} measures the rotation of a fluorescing species in solution, where the larger molecu... | US Patent US9718793 (2017) BindingDB Entry DOI: 10.7270/Q2SQ92DM | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (Homo sapiens (Human)) | BDBM265209 (US10413550, Example 41j | US11234987, Example 41j ...) | PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | n/a | n/a | n/a | 0.0140 | n/a | n/a | n/a | n/a | n/a |
Vernalis (R&D) Ltd. Curated by ChEMBL | Assay Description Inhibition of [3H]citalopram binding to serotonin transporter (SERT) of cynomolgus monkey caudate-putamen | J Med Chem 60: 2271-2286 (2017) Article DOI: 10.1021/acs.jmedchem.6b01478 BindingDB Entry DOI: 10.7270/Q2XG9TDJ | |||||||||||
More data for this Ligand-Target Pair |