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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-SBTUYZBDNA-N

Data: 3 KI  1 IC50  5 Kd  1 Koff  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)
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))
BDBM32370
PNG
(adenosine-derived inhibitor (Grp78), 2 | adenosine...)
Show SMILES Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1/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-/s2
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PubMed
4.46E+3 -7.29n/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)
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM32370
PNG
(adenosine-derived inhibitor (Grp78), 2 | adenosine...)
Show SMILES Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1/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-/s2
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2.41E+4n/an/an/an/an/an/an/an/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)


Article DOI: 10.1021/jm00007a014
BindingDB Entry DOI: 10.7270/Q2HQ40KN
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM32370
PNG
(adenosine-derived inhibitor (Grp78), 2 | adenosine...)
Show SMILES Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1/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-/s2
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8.95E+4n/an/an/an/an/an/an/an/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
PNG
(adenosine-derived inhibitor (Grp78), 2 | adenosine...)
Show SMILES Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1/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-/s2
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n/an/an/a 6.92E+3n/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))
BDBM32370
PNG
(adenosine-derived inhibitor (Grp78), 2 | adenosine...)
Show SMILES Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1/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-/s2
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n/an/an/a 7.00E+3n/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)
Grp78


(Homo sapiens (Human))
BDBM32370
PNG
(adenosine-derived inhibitor (Grp78), 2 | adenosine...)
Show SMILES Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1/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-/s2
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n/an/an/a 6.80E+3n/a>1n/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
3D
3D Structure (crystal)
Heat Shock 70kDa Protein 1


(Homo sapiens (Human))
BDBM32370
PNG
(adenosine-derived inhibitor (Grp78), 2 | adenosine...)
Show SMILES Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1/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-/s2
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n/an/an/a 1.10E+4n/an/an/a7.425



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
3D Structure (crystal)
Heat Shock 70kDa Protein 1


(Homo sapiens (Human))
BDBM32370
PNG
(adenosine-derived inhibitor (Grp78), 2 | adenosine...)
Show SMILES Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1/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-/s2
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n/an/a 9.40E+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)
Heat Shock 70kDa Protein 1


(Homo sapiens (Human))
BDBM32370
PNG
(adenosine-derived inhibitor (Grp78), 2 | adenosine...)
Show SMILES Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1/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-/s2
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n/an/an/a 1.10E+4n/an/an/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
3D
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 KpHTemp
°C
Grp78

(Homo sapiens (Human))
BDBM32370
JPEG
(adenosine-derived inhibitor (Grp78), 2 | adenosine...)
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PC cid
PC sid
PDB
n/a-1.57-13.24.157.4025



Vernalis (R&D) Ltd





J Med Chem 54: 4034-41 (2011)