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Compile Data Set for Download or QSAR

Found 5 hits of ki for monomerid = 32378   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Heat shock 70 kDa protein 1A


(Homo sapiens (Human))
BDBM32378
PNG
(adenosine-derived inhibitor (Grp78), 13 | adenosin...)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](COCc4ccc(cc4)C#N)[C@@H](O)[C@H]3O)c(NCc3ccc(Cl)c(Cl)c3)nc12 |r|
Show InChI InChI=1S/C25H23Cl2N7O4/c26-16-6-5-15(7-17(16)27)9-30-25-33-19-22(29)31-12-32-23(19)34(25)24-21(36)20(35)18(38-24)11-37-10-14-3-1-13(8-28)2-4-14/h1-7,12,18,20-21,24,35-36H,9-11H2,(H,30,33)(H2,29,31,32)/t18-,20-,21-,24-/m1/s1
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120 -39.5n/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)
Heat shock-related 70 kDa protein 2


(Homo sapiens)
BDBM32378
PNG
(adenosine-derived inhibitor (Grp78), 13 | adenosin...)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](COCc4ccc(cc4)C#N)[C@@H](O)[C@H]3O)c(NCc3ccc(Cl)c(Cl)c3)nc12 |r|
Show InChI InChI=1S/C25H23Cl2N7O4/c26-16-6-5-15(7-17(16)27)9-30-25-33-19-22(29)31-12-32-23(19)34(25)24-21(36)20(35)18(38-24)11-37-10-14-3-1-13(8-28)2-4-14/h1-7,12,18,20-21,24,35-36H,9-11H2,(H,30,33)(H2,29,31,32)/t18-,20-,21-,24-/m1/s1
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>200n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Covalent inhibition of HSP72-NBD (unknown origin) nucleotide-derived FP probe displacement based by fluorescence polarization assay


J Med Chem 62: 11383-11398 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01709
BindingDB Entry DOI: 10.7270/Q22R3W5Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock-related 70 kDa protein 2


(Homo sapiens)
BDBM32378
PNG
(adenosine-derived inhibitor (Grp78), 13 | adenosin...)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](COCc4ccc(cc4)C#N)[C@@H](O)[C@H]3O)c(NCc3ccc(Cl)c(Cl)c3)nc12 |r|
Show InChI InChI=1S/C25H23Cl2N7O4/c26-16-6-5-15(7-17(16)27)9-30-25-33-19-22(29)31-12-32-23(19)34(25)24-21(36)20(35)18(38-24)11-37-10-14-3-1-13(8-28)2-4-14/h1-7,12,18,20-21,24,35-36H,9-11H2,(H,30,33)(H2,29,31,32)/t18-,20-,21-,24-/m1/s1
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<200n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Covalent inhibition of HSP72-NBD (unknown origin) nucleotide-derived FP probe displacement based by fluorescence polarization assay


J Med Chem 62: 11383-11398 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01709
BindingDB Entry DOI: 10.7270/Q22R3W5Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock-related 70 kDa protein 2


(Homo sapiens)
BDBM32378
PNG
(adenosine-derived inhibitor (Grp78), 13 | adenosin...)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](COCc4ccc(cc4)C#N)[C@@H](O)[C@H]3O)c(NCc3ccc(Cl)c(Cl)c3)nc12 |r|
Show InChI InChI=1S/C25H23Cl2N7O4/c26-16-6-5-15(7-17(16)27)9-30-25-33-19-22(29)31-12-32-23(19)34(25)24-21(36)20(35)18(38-24)11-37-10-14-3-1-13(8-28)2-4-14/h1-7,12,18,20-21,24,35-36H,9-11H2,(H,30,33)(H2,29,31,32)/t18-,20-,21-,24-/m1/s1
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<200n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Covalent inhibition of HSP72-NBD (unknown origin) nucleotide-derived FP probe displacement based by fluorescence polarization assay


J Med Chem 62: 11383-11398 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01709
BindingDB Entry DOI: 10.7270/Q22R3W5Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock-related 70 kDa protein 2


(Homo sapiens)
BDBM32378
PNG
(adenosine-derived inhibitor (Grp78), 13 | adenosin...)
Show SMILES Nc1ncnc2n([C@@H]3O[C@H](COCc4ccc(cc4)C#N)[C@@H](O)[C@H]3O)c(NCc3ccc(Cl)c(Cl)c3)nc12 |r|
Show InChI InChI=1S/C25H23Cl2N7O4/c26-16-6-5-15(7-17(16)27)9-30-25-33-19-22(29)31-12-32-23(19)34(25)24-21(36)20(35)18(38-24)11-37-10-14-3-1-13(8-28)2-4-14/h1-7,12,18,20-21,24,35-36H,9-11H2,(H,30,33)(H2,29,31,32)/t18-,20-,21-,24-/m1/s1
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PubMed
>200n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Covalent inhibition of HSP72-NBD (unknown origin) nucleotide-derived FP probe displacement based by fluorescence polarization assay


J Med Chem 62: 11383-11398 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01709
BindingDB Entry DOI: 10.7270/Q22R3W5Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)