BDBM32378 adenosine-derived inhibitor (Grp78), 13::adenosine-derived inhibitor, 12

SMILES Nc1ncnc2n([C@@H]3O[C@H](COCc4ccc(cc4)C#N)[C@@H](O)[C@H]3O)c(NCc3ccc(Cl)c(Cl)c3)nc12

InChI Key InChIKey=ZXGGCBQORXDVTE-UMCMBGNQSA-N

Data  5 KI  3 IC50  3 Kd  1 Koff  1 ITC

PDB links: 7 PDB IDs match this monomer.

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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 32378   

TargetHeat shock 70 kDa protein 1A(Homo sapiens (Human))
Vernalis (R&D)

LigandPNGBDBM32378(adenosine-derived inhibitor (Grp78), 13 | adenosin...)
Affinity DataKi:  120nM ΔG°:  -9.43kcal/molepH: 7.4 T: 2°CAssay 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...More data for this Ligand-Target Pair
TargetHeat shock-related 70 kDa protein 2(Homo sapiens)
The Institute Of Cancer Research

Curated by ChEMBL
LigandPNGBDBM32378(adenosine-derived inhibitor (Grp78), 13 | adenosin...)
Affinity DataKi: <200nMAssay Description:Covalent inhibition of HSP72-NBD (unknown origin) nucleotide-derived FP probe displacement based by fluorescence polarization assayMore data for this Ligand-Target Pair
TargetHeat shock-related 70 kDa protein 2(Homo sapiens)
The Institute Of Cancer Research

Curated by ChEMBL
LigandPNGBDBM32378(adenosine-derived inhibitor (Grp78), 13 | adenosin...)
Affinity DataKi: >200nMAssay Description:Covalent inhibition of HSP72-NBD (unknown origin) nucleotide-derived FP probe displacement based by fluorescence polarization assayMore data for this Ligand-Target Pair
TargetHeat shock-related 70 kDa protein 2(Homo sapiens)
The Institute Of Cancer Research

Curated by ChEMBL
LigandPNGBDBM32378(adenosine-derived inhibitor (Grp78), 13 | adenosin...)
Affinity DataKi: <200nMAssay Description:Covalent inhibition of HSP72-NBD (unknown origin) nucleotide-derived FP probe displacement based by fluorescence polarization assayMore data for this Ligand-Target Pair
TargetHeat shock-related 70 kDa protein 2(Homo sapiens)
The Institute Of Cancer Research

Curated by ChEMBL
LigandPNGBDBM32378(adenosine-derived inhibitor (Grp78), 13 | adenosin...)
Affinity DataKi: >200nMAssay Description:Covalent inhibition of HSP72-NBD (unknown origin) nucleotide-derived FP probe displacement based by fluorescence polarization assayMore data for this Ligand-Target Pair
TargetEndoplasmic reticulum chaperone BiP(Homo sapiens (Human))
University Of Arizona

Curated by ChEMBL
LigandPNGBDBM32378(adenosine-derived inhibitor (Grp78), 13 | adenosin...)
Affinity DataIC50:  800nMAssay Description:Inhibition of GRP78 (26 to 636 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells pre-incubated for 10 mins before FITC-NRLLLTG ...More data for this Ligand-Target Pair
TargetHeat shock 70 kDa protein 1A(Homo sapiens (Human))
Vernalis (R&D)

LigandPNGBDBM32378(adenosine-derived inhibitor (Grp78), 13 | adenosin...)
Affinity DataKd:  300nMpH: 7.4 T: 2°CAssay Description:SPR measurements wereperformed on BIAcore T100 instrument (BIAcore GE Healthcare), at25 C on series S NTA chips (certified) according to provider'...More data for this Ligand-Target Pair
TargetEndoplasmic reticulum chaperone BiP(Homo sapiens (Human))
University Of Arizona

Curated by ChEMBL
LigandPNGBDBM32378(adenosine-derived inhibitor (Grp78), 13 | adenosin...)
Affinity DataKd:  80nM Kon:  0.0900M-1s-1pH: 7.4 T: 2°CAssay Description:SPR measurements wereperformed on BIAcore T100 instrument (BIAcore GE Healthcare), at25 C on series S NTA chips (certified) according to provider'...More data for this Ligand-Target Pair
TargetHeat shock 70 kDa protein 1A(Homo sapiens (Human))
Vernalis (R&D)

LigandPNGBDBM32378(adenosine-derived inhibitor (Grp78), 13 | adenosin...)
Affinity DataKd:  300nMpH: 7.4 T: 2°CAssay 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...More data for this Ligand-Target Pair
TargetHeat shock 70 kDa protein 1A(Homo sapiens (Human))
Vernalis (R&D)

LigandPNGBDBM32378(adenosine-derived inhibitor (Grp78), 13 | adenosin...)
Affinity DataIC50:  500nMpH: 7.4 T: 2°CAssay 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...More data for this Ligand-Target Pair
TargetHeat shock cognate 71 kDa protein(Homo sapiens (Human))
Vernalis R&D

Curated by ChEMBL
LigandPNGBDBM32378(adenosine-derived inhibitor (Grp78), 13 | adenosin...)
Affinity DataIC50:  1.04E+4nMAssay Description:Binding affinity to Hsp70 nucleotide binding domain in human BT474 cellsMore data for this Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 32378   

CellGrp78(Homo sapiens (Human))
Vernalis (R&D)

SyringePNGBDBM32378(adenosine-derived inhibitor (Grp78), 13 | adenosin...)
ITC Data−TΔS°: 3.35kcal/mole ΔH°: -15.1kcal/mole logk: 200
pH: 7.4 T: 25.00°C