null
SMILES: Nc1ncnc2n([C@@H]3O[C@H](COCc4ccc(cc4)C#N)[C@@H](O)[C@H]3O)c(NCc3ccc(Cl)c(Cl)c3)nc12
InChI Key: InChIKey=ZXGGCBQORXDVTE-UMCMBGNQSA-N
PDB links: 7 PDB IDs match 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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Heat shock 70 kDa protein 1A (Homo sapiens (Human)) | BDBM32378 (adenosine-derived inhibitor (Grp78), 13 | adenosin...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase MCE MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | n/a | n/a | 500 | 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) | ||||||||||||
Endoplasmic reticulum chaperone BiP (Homo sapiens (Human)) | BDBM32378 (adenosine-derived inhibitor (Grp78), 13 | adenosin...) | PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet | Purchase MCE MMDB PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | 800 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Arizona Curated by ChEMBL | Assay Description Inhibition of GRP78 (26 to 636 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells pre-incubated for 10 mins before FITC-NRLLLTG ... | Bioorg Med Chem Lett 29: 1689-1693 (2019) Article DOI: 10.1016/j.bmcl.2019.05.041 BindingDB Entry DOI: 10.7270/Q23F4T1X | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Heat shock cognate 71 kDa protein (Homo sapiens (Human)) | BDBM32378 (adenosine-derived inhibitor (Grp78), 13 | adenosin...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase MCE MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | n/a | n/a | 1.04E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vernalis R&D Ltd. Curated by ChEMBL | Assay Description Binding affinity to Hsp70 nucleotide binding domain in human BT474 cells | J Med Chem 53: 7280-6 (2010) Article DOI: 10.1021/jm100342z BindingDB Entry DOI: 10.7270/Q25X2956 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Heat shock 70 kDa protein 1A (Homo sapiens (Human)) | BDBM32378 (adenosine-derived inhibitor (Grp78), 13 | adenosin...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase MCE MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | 120 | -9.43 | 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) | ||||||||||||
Heat shock 70 kDa protein 1A (Homo sapiens (Human)) | BDBM32378 (adenosine-derived inhibitor (Grp78), 13 | adenosin...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase MCE MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | n/a | n/a | n/a | 300 | n/a | n/a | 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 | 3D Structure (crystal) | ||||||||||||
Heat shock-related 70 kDa protein 2 (Homo sapiens) | BDBM32378 (adenosine-derived inhibitor (Grp78), 13 | adenosin...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | Purchase MCE MMDB PC cid PC sid PDB UniChem Similars | PDB Article PubMed | >200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research Curated by ChEMBL | Assay Description Covalent inhibition of HSP72-NBD (unknown origin) nucleotide-derived FP probe displacement based by fluorescence polarization assay | J Med Chem 62: 11383-11398 (2019) Article DOI: 10.1021/acs.jmedchem.9b01709 BindingDB Entry DOI: 10.7270/Q22R3W5Z | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Heat shock 70 kDa protein 1A (Homo sapiens (Human)) | BDBM32378 (adenosine-derived inhibitor (Grp78), 13 | adenosin...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase MCE MMDB PC cid PC sid PDB UniChem Similars | MMDB PDB Article PubMed | n/a | n/a | n/a | 300 | n/a | n/a | n/a | 7.4 | 25 |
Vernalis (R&D) Ltd. | Assay Description All experiments were performed on a Biacore T100 at 25 deg C with a flow rate of 30 uL per minute. Double His-tagged HSP70 was immobilised on the sur... | 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) | ||||||||||||
Heat shock-related 70 kDa protein 2 (Homo sapiens) | BDBM32378 (adenosine-derived inhibitor (Grp78), 13 | adenosin...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | Purchase MCE MMDB PC cid PC sid PDB UniChem Similars | PDB Article PubMed | <200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research Curated by ChEMBL | Assay Description Covalent inhibition of HSP72-NBD (unknown origin) nucleotide-derived FP probe displacement based by fluorescence polarization assay | J Med Chem 62: 11383-11398 (2019) Article DOI: 10.1021/acs.jmedchem.9b01709 BindingDB Entry DOI: 10.7270/Q22R3W5Z | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Heat shock-related 70 kDa protein 2 (Homo sapiens) | BDBM32378 (adenosine-derived inhibitor (Grp78), 13 | adenosin...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | Purchase MCE MMDB PC cid PC sid PDB UniChem Similars | PDB Article PubMed | >200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research Curated by ChEMBL | Assay Description Covalent inhibition of HSP72-NBD (unknown origin) nucleotide-derived FP probe displacement based by fluorescence polarization assay | J Med Chem 62: 11383-11398 (2019) Article DOI: 10.1021/acs.jmedchem.9b01709 BindingDB Entry DOI: 10.7270/Q22R3W5Z | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Heat shock-related 70 kDa protein 2 (Homo sapiens) | BDBM32378 (adenosine-derived inhibitor (Grp78), 13 | adenosin...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | Purchase MCE MMDB PC cid PC sid PDB UniChem Similars | PDB Article PubMed | <200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research Curated by ChEMBL | Assay Description Covalent inhibition of HSP72-NBD (unknown origin) nucleotide-derived FP probe displacement based by fluorescence polarization assay | J Med Chem 62: 11383-11398 (2019) Article DOI: 10.1021/acs.jmedchem.9b01709 BindingDB Entry DOI: 10.7270/Q22R3W5Z | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Endoplasmic reticulum chaperone BiP (Homo sapiens (Human)) | BDBM32378 (adenosine-derived inhibitor (Grp78), 13 | adenosin...) | PDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet | Purchase MCE MMDB PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | n/a | 80 | n/a | 0.0900 | 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 | 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)) | BDBM32378 (adenosine-derived inhibitor (Grp78), 13 | adenosin...) | GoogleScholar PDB | CHEBI MMDB PC cid PC sid PDB | n/a | 3.35 | -15.1 | 2.30 | 7.40 | 25 | |
Vernalis (R&D) Ltd. | J Med Chem 54: 4034-41 (2011) |