BDBM32375 adenosine-derived inhibitor (Grp78), 9::adenosine-derived inhibitor, 9
SMILES: Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc3ccc4ncccc4c3)nc12
InChI Key: InChIKey=ZPAVHMFARWZWPX-NVQRDWNXSA-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 70kDa Protein 1 (Homo sapiens (Human)) | BDBM32375 (adenosine-derived inhibitor (Grp78), 9 | adenosine...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | PC cid PC sid PDB UniChem Similars | PDB Article PubMed | 1.29E+3 | -8.03 | n/a | n/a | n/a | n/a | n/a | 7.4 | 25 |
Vernalis (R&D) Ltd. | Assay Description The assay was based on the fluorescence polarization of the unbound small binding partner will be low, and its binding to a larger binding partner wi... | J Med Chem 54: 4034-41 (2011) Article DOI: 10.1021/jm101625x BindingDB Entry DOI: 10.7270/Q2R49P83 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Grp78 (Homo sapiens (Human)) | BDBM32375 (adenosine-derived inhibitor (Grp78), 9 | adenosine...) | PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet | PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | n/a | 230 | n/a | 0.200 | n/a | 7.4 | 25 |
Vernalis (R&D) Ltd. | Assay Description SPR measurements wereperformed on BIAcore T100 instrument (BIAcore GE Healthcare), at25 C on series S NTA chips (certified) according to provider'... | J Med Chem 54: 4034-41 (2011) Article DOI: 10.1021/jm101625x BindingDB Entry DOI: 10.7270/Q2R49P83 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
heat shock 70kDa protein 8 isoform 1 (Homo sapiens (Human)) | BDBM32375 (adenosine-derived inhibitor (Grp78), 9 | adenosine...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid PDB UniChem Similars | PDB PubMed | n/a | n/a | n/a | 720 | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research Curated by ChEMBL | Assay Description Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysis | J Med Chem 59: 4625-36 (2016) BindingDB Entry DOI: 10.7270/Q2Z03B3X | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
heat shock 70kDa protein 8 isoform 1 (Homo sapiens (Human)) | BDBM32375 (adenosine-derived inhibitor (Grp78), 9 | adenosine...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid PDB UniChem Similars | PDB PubMed | n/a | n/a | n/a | 724 | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research Curated by ChEMBL | Assay Description Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysis | J Med Chem 59: 4625-36 (2016) BindingDB Entry DOI: 10.7270/Q2Z03B3X | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Heat Shock 70kDa Protein 1 (Homo sapiens (Human)) | BDBM32375 (adenosine-derived inhibitor (Grp78), 9 | adenosine...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | 2.90E+3 | n/a | n/a | n/a | n/a | 7.4 | 23 |
Vernalis (R&D) Ltd. | Assay Description A fluorescein-labeled ATP-based probe was utilized, which binds to the GST fused ATPase domain (amino acids 3-383) of HSP70, producing an increase in... | J Med Chem 52: 1510-3 (2009) Article DOI: 10.1021/jm801627a BindingDB Entry DOI: 10.7270/Q29S1PDC | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Cell (A) | Syringe (B) | Cell Links | Syringe Links | Cell + Syr Links | ΔG° kcal/mole | -TΔS° kcal/mole | ΔH° kcal/mole | log K | pH | Temp °C |
---|---|---|---|---|---|---|---|---|---|---|
Grp78 (Homo sapiens (Human)) | BDBM32375 (adenosine-derived inhibitor (Grp78), 9 | adenosine...) | GoogleScholar PDB | PC cid PC sid PDB | n/a | 9.40 | -18.2 | 2.54 | 7.40 | 25 | |
Vernalis (R&D) Ltd. | J Med Chem 54: 4034-41 (2011) |