BDBM82127 (2R,3R,4S,5R)-2-(6-Amino-8-methylaminopurin-9-yl)-5- (pyridin-3-ylmethoxymethyl)tetrahydrofuran-3,4-diol::adenosine-derived inhibitor (Grp78), 6

SMILES: CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COCc2cccnc2)[C@@H](O)[C@H]1O

InChI Key: InChIKey=YFNVDWQSHZOXMH-XNIJJKJLSA-N

Data: 1 KI  1 Kd  1 K_off

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 2 hits for monomerid = 82127   

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))	BDBM82127 ((2R,3R,4S,5R)-2-(6-Amino-8-methylaminopurin-9-yl)-...) Show SMILES CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COCc2cccnc2)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C17H21N7O4/c1-19-17-23-11-14(18)21-8-22-15(11)24(17)16-13(26)12(25)10(28-16)7-27-6-9-3-2-4-20-5-9/h2-5,8,10,12-13,16,25-26H,6-7H2,1H3,(H,19,23)(H2,18,21,22)/t10-,12-,13-,16-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	450	-8.65	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
Grp78 (Homo sapiens (Human))	BDBM82127 ((2R,3R,4S,5R)-2-(6-Amino-8-methylaminopurin-9-yl)-...) Show SMILES CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COCc2cccnc2)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C17H21N7O4/c1-19-17-23-11-14(18)21-8-22-15(11)24(17)16-13(26)12(25)10(28-16)7-27-6-9-3-2-4-20-5-9/h2-5,8,10,12-13,16,25-26H,6-7H2,1H3,(H,19,23)(H2,18,21,22)/t10-,12-,13-,16-/m1/s1	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	2.71E+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