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BDBM32375 adenosine-derived inhibitor (Grp78), 9::adenosine-derived inhibitor, 9

SMILES: Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc3ccc4ncccc4c3)nc12

InChI Key: InChIKey=ZPAVHMFARWZWPX-ZBUVKHCKNA-N

Data: 1 KI  1 IC50  3 Kd  1 Koff  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 = 32375   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Heat Shock 70kDa Protein 1


(Homo sapiens (Human))
BDBM32375
PNG
(adenosine-derived inhibitor (Grp78), 9 | adenosine...)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc3ccc4ncccc4c3)nc12
Show InChI InChI=1/C20H21N7O4/c21-17-14-18(25-9-24-17)27(19-16(30)15(29)13(8-28)31-19)20(26-14)23-7-10-3-4-12-11(6-10)2-1-5-22-12/h1-6,9,13,15-16,19,28-30H,7-8H2,(H,23,26)(H2,21,24,25)/t13-,15-,16-,19-/s2
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Article
PubMed
1.29E+3 -8.03n/an/an/an/an/a7.425



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
3D Structure (crystal)
Grp78


(Homo sapiens (Human))
BDBM32375
PNG
(adenosine-derived inhibitor (Grp78), 9 | adenosine...)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc3ccc4ncccc4c3)nc12
Show InChI InChI=1/C20H21N7O4/c21-17-14-18(25-9-24-17)27(19-16(30)15(29)13(8-28)31-19)20(26-14)23-7-10-3-4-12-11(6-10)2-1-5-22-12/h1-6,9,13,15-16,19,28-30H,7-8H2,(H,23,26)(H2,21,24,25)/t13-,15-,16-,19-/s2
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KEGG

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PC cid
PC sid
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UniChem

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Article
PubMed
n/an/an/a 230n/a 0.200n/a7.425



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
heat shock 70kDa protein 8 isoform 1


(Homo sapiens (Human))
BDBM32375
PNG
(adenosine-derived inhibitor (Grp78), 9 | adenosine...)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc3ccc4ncccc4c3)nc12
Show InChI InChI=1/C20H21N7O4/c21-17-14-18(25-9-24-17)27(19-16(30)15(29)13(8-28)31-19)20(26-14)23-7-10-3-4-12-11(6-10)2-1-5-22-12/h1-6,9,13,15-16,19,28-30H,7-8H2,(H,23,26)(H2,21,24,25)/t13-,15-,16-,19-/s2
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Article
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n/an/an/a 720n/an/an/an/an/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)


Article DOI: 10.1021/acs.jmedchem.5b02001
BindingDB Entry DOI: 10.7270/Q2Z03B3X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
heat shock 70kDa protein 8 isoform 1


(Homo sapiens (Human))
BDBM32375
PNG
(adenosine-derived inhibitor (Grp78), 9 | adenosine...)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc3ccc4ncccc4c3)nc12
Show InChI InChI=1/C20H21N7O4/c21-17-14-18(25-9-24-17)27(19-16(30)15(29)13(8-28)31-19)20(26-14)23-7-10-3-4-12-11(6-10)2-1-5-22-12/h1-6,9,13,15-16,19,28-30H,7-8H2,(H,23,26)(H2,21,24,25)/t13-,15-,16-,19-/s2
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Article
PubMed
n/an/an/a 724n/an/an/an/an/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)


Article DOI: 10.1021/acs.jmedchem.5b02001
BindingDB Entry DOI: 10.7270/Q2Z03B3X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock 70kDa Protein 1


(Homo sapiens (Human))
BDBM32375
PNG
(adenosine-derived inhibitor (Grp78), 9 | adenosine...)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc3ccc4ncccc4c3)nc12
Show InChI InChI=1/C20H21N7O4/c21-17-14-18(25-9-24-17)27(19-16(30)15(29)13(8-28)31-19)20(26-14)23-7-10-3-4-12-11(6-10)2-1-5-22-12/h1-6,9,13,15-16,19,28-30H,7-8H2,(H,23,26)(H2,21,24,25)/t13-,15-,16-,19-/s2
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Article
PubMed
n/an/a 2.90E+3n/an/an/an/a7.423



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
3D Structure (crystal)

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 32375
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
Grp78

(Homo sapiens (Human))
BDBM32375
JPEG
(adenosine-derived inhibitor (Grp78), 9 | adenosine...)
GoogleScholar
PDB
PC cid
PC sid
PDB
n/a9.40-18.22.547.4025



Vernalis (R&D) Ltd





J Med Chem 54: 4034-41 (2011)