BDBM82129 (2R,3R,4S,5R)-2-{6-Amino-8-[(quinolin-2-ylmethyl)amino]- purin-9-yl}-5-hydroxymethyltetrahydrofuran-3,4-diol::adenosine-derived inhibitor (Grp78), 10

SMILES: Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc3ccc4ccccc4n3)nc12

InChI Key: InChIKey=NAHSCHKAPXMNFP-NVQRDWNXSA-N

Data: 1 KI  1 Kd  1 K_off

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 2 hits for monomerid = 82129   

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))	BDBM82129 ((2R,3R,4S,5R)-2-{6-Amino-8-[(quinolin-2-ylmethyl)a...) Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc3ccc4ccccc4n3)nc12 |r| Show InChI InChI=1S/C20H21N7O4/c21-17-14-18(24-9-23-17)27(19-16(30)15(29)13(8-28)31-19)20(26-14)22-7-11-6-5-10-3-1-2-4-12(10)25-11/h1-6,9,13,15-16,19,28-30H,7-8H2,(H,22,26)(H2,21,23,24)/t13-,15-,16-,19-/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	4.32E+3	-7.31	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))	BDBM82129 ((2R,3R,4S,5R)-2-{6-Amino-8-[(quinolin-2-ylmethyl)a...) Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc3ccc4ccccc4n3)nc12 |r| Show InChI InChI=1S/C20H21N7O4/c21-17-14-18(24-9-23-17)27(19-16(30)15(29)13(8-28)31-19)20(26-14)22-7-11-6-5-10-3-1-2-4-12(10)25-11/h1-6,9,13,15-16,19,28-30H,7-8H2,(H,22,26)(H2,21,23,24)/t13-,15-,16-,19-/m1/s1	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	2.41E+3	n/a	0.400	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)