BDBM32381 adenosine-derived inhibitor (Grp78), 14::adenosine-derived inhibitor, 15

SMILES: Nc1ncnc2n([C@@H]3O[C@H](COCc4ccc(cc4)C#N)[C@@H](O)[C@H]3O)c(NCc3ccc4ncccc4c3)nc12

InChI Key: InChIKey=DKJUQSPQYGQPBH-VBHAUSMQSA-N

Data: 1 KI  1 IC50  3 Kd  1 K_off  1 ITC

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 32381   

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))	BDBM32381 (adenosine-derived inhibitor (Grp78), 14 | adenosin...) Show SMILES Nc1ncnc2n([C@@H]3O[C@H](COCc4ccc(cc4)C#N)[C@@H](O)[C@H]3O)c(NCc3ccc4ncccc4c3)nc12 |r| Show InChI InChI=1S/C28H26N8O4/c29-11-16-3-5-17(6-4-16)13-39-14-21-23(37)24(38)27(40-21)36-26-22(25(30)33-15-34-26)35-28(36)32-12-18-7-8-20-19(10-18)2-1-9-31-20/h1-10,15,21,23-24,27,37-38H,12-14H2,(H,32,35)(H2,30,33,34)/t21-,23-,24-,27-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	310	-8.87	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 70kDa Protein 1 (Homo sapiens (Human))	BDBM32381 (adenosine-derived inhibitor (Grp78), 14 | adenosin...) Show SMILES Nc1ncnc2n([C@@H]3O[C@H](COCc4ccc(cc4)C#N)[C@@H](O)[C@H]3O)c(NCc3ccc4ncccc4c3)nc12 |r| Show InChI InChI=1S/C28H26N8O4/c29-11-16-3-5-17(6-4-16)13-39-14-21-23(37)24(38)27(40-21)36-26-22(25(30)33-15-34-26)35-28(36)32-12-18-7-8-20-19(10-18)2-1-9-31-20/h1-10,15,21,23-24,27,37-38H,12-14H2,(H,32,35)(H2,30,33,34)/t21-,23-,24-,27-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	50	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 70kDa Protein 1 (Homo sapiens (Human))	BDBM32381 (adenosine-derived inhibitor (Grp78), 14 | adenosin...) Show SMILES Nc1ncnc2n([C@@H]3O[C@H](COCc4ccc(cc4)C#N)[C@@H](O)[C@H]3O)c(NCc3ccc4ncccc4c3)nc12 |r| Show InChI InChI=1S/C28H26N8O4/c29-11-16-3-5-17(6-4-16)13-39-14-21-23(37)24(38)27(40-21)36-26-22(25(30)33-15-34-26)35-28(36)32-12-18-7-8-20-19(10-18)2-1-9-31-20/h1-10,15,21,23-24,27,37-38H,12-14H2,(H,32,35)(H2,30,33,34)/t21-,23-,24-,27-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	50	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 70kDa Protein 1 (Homo sapiens (Human))	BDBM32381 (adenosine-derived inhibitor (Grp78), 14 | adenosin...) Show SMILES Nc1ncnc2n([C@@H]3O[C@H](COCc4ccc(cc4)C#N)[C@@H](O)[C@H]3O)c(NCc3ccc4ncccc4c3)nc12 |r| Show InChI InChI=1S/C28H26N8O4/c29-11-16-3-5-17(6-4-16)13-39-14-21-23(37)24(38)27(40-21)36-26-22(25(30)33-15-34-26)35-28(36)32-12-18-7-8-20-19(10-18)2-1-9-31-20/h1-10,15,21,23-24,27,37-38H,12-14H2,(H,32,35)(H2,30,33,34)/t21-,23-,24-,27-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	900	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)
Grp78 (Homo sapiens (Human))	BDBM32381 (adenosine-derived inhibitor (Grp78), 14 | adenosin...) Show SMILES Nc1ncnc2n([C@@H]3O[C@H](COCc4ccc(cc4)C#N)[C@@H](O)[C@H]3O)c(NCc3ccc4ncccc4c3)nc12 |r| Show InChI InChI=1S/C28H26N8O4/c29-11-16-3-5-17(6-4-16)13-39-14-21-23(37)24(38)27(40-21)36-26-22(25(30)33-15-34-26)35-28(36)32-12-18-7-8-20-19(10-18)2-1-9-31-20/h1-10,15,21,23-24,27,37-38H,12-14H2,(H,32,35)(H2,30,33,34)/t21-,23-,24-,27-/m1/s1	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	60	n/a	0.0400	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

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 32381

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))	BDBM32381 (adenosine-derived inhibitor (Grp78), 14 | adenosin...)	GoogleScholar PDB	MMDB PC cid PC sid PDB		n/a	7.98	-17.5	2	7.40	25
Vernalis (R&D) Ltd.					J Med Chem 54: 4034-41 (2011)