BDBM32370 adenosine-derived inhibitor (Grp78), 2::adenosine-derived inhibitor, 4

SMILES: Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

InChI Key: InChIKey=DVGWFQILDUEEGX-UUOKFMHZSA-N

Data: 3 KI  1 IC50  5 Kd  1 K_off  1 ITC

PDB links: 2 PDB IDs match 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 9 hits for monomerid = 32370   

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))	BDBM32370 (adenosine-derived inhibitor (Grp78), 2 | adenosine...) Show SMILES Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C10H14N6O4/c11-7-4-8(14-2-13-7)16(10(12)15-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,15)(H2,11,13,14)/t3-,5-,6-,9-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	4.46E+3	-7.29	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)
Adenosine Receptors A2a (A2a) (Rattus norvegicus (rat))	BDBM32370 (adenosine-derived inhibitor (Grp78), 2 | adenosine...) Show SMILES Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C10H14N6O4/c11-7-4-8(14-2-13-7)16(10(12)15-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,15)(H2,11,13,14)/t3-,5-,6-,9-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	2.41E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description Binding affinity to adenosine A2A receptor in rat striatal membranes by measuring displacement of specific [3H]-CGS- 21680 as radioligand				J Med Chem 38: 1174-88 (1995) BindingDB Entry DOI: 10.7270/Q2HQ40KN
					More data for this Ligand-Target Pair
Adenosine deaminase (Bos taurus (bovine))	BDBM32370 (adenosine-derived inhibitor (Grp78), 2 | adenosine...) Show SMILES Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C10H14N6O4/c11-7-4-8(14-2-13-7)16(10(12)15-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,15)(H2,11,13,14)/t3-,5-,6-,9-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	8.95E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bar-Ilan University Curated by ChEMBL					Assay Description Inhibition of calf placental adenosine deaminase by Lineweaver-Burk plot analysis				J Med Chem 54: 107-21 (2011) Article DOI: 10.1021/jm101286g BindingDB Entry DOI: 10.7270/Q2K64K1Z
					More data for this Ligand-Target Pair
heat shock 70kDa protein 8 isoform 1 (Homo sapiens (Human))	BDBM32370 (adenosine-derived inhibitor (Grp78), 2 | adenosine...) Show SMILES Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C10H14N6O4/c11-7-4-8(14-2-13-7)16(10(12)15-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,15)(H2,11,13,14)/t3-,5-,6-,9-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	n/a	n/a	n/a	6.92E+3	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))	BDBM32370 (adenosine-derived inhibitor (Grp78), 2 | adenosine...) Show SMILES Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C10H14N6O4/c11-7-4-8(14-2-13-7)16(10(12)15-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,15)(H2,11,13,14)/t3-,5-,6-,9-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	n/a	n/a	n/a	7.00E+3	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)
Grp78 (Homo sapiens (Human))	BDBM32370 (adenosine-derived inhibitor (Grp78), 2 | adenosine...) Show SMILES Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C10H14N6O4/c11-7-4-8(14-2-13-7)16(10(12)15-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,15)(H2,11,13,14)/t3-,5-,6-,9-/m1/s1	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	6.80E+3	n/a	>1	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))	BDBM32370 (adenosine-derived inhibitor (Grp78), 2 | adenosine...) Show SMILES Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C10H14N6O4/c11-7-4-8(14-2-13-7)16(10(12)15-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,15)(H2,11,13,14)/t3-,5-,6-,9-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	1.10E+4	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))	BDBM32370 (adenosine-derived inhibitor (Grp78), 2 | adenosine...) Show SMILES Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C10H14N6O4/c11-7-4-8(14-2-13-7)16(10(12)15-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,15)(H2,11,13,14)/t3-,5-,6-,9-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	9.40E+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)
Heat Shock 70kDa Protein 1 (Homo sapiens (Human))	BDBM32370 (adenosine-derived inhibitor (Grp78), 2 | adenosine...) Show SMILES Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C10H14N6O4/c11-7-4-8(14-2-13-7)16(10(12)15-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,15)(H2,11,13,14)/t3-,5-,6-,9-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	1.10E+4	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)

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 32370

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))	BDBM32370 (adenosine-derived inhibitor (Grp78), 2 | adenosine...)	GoogleScholar PDB	MMDB PC cid PC sid PDB		n/a	-1.57	-13.2	4.15	7.40	25
Vernalis (R&D) Ltd.					J Med Chem 54: 4034-41 (2011)