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PubMed code 28816449

Compile data set for download or QSAR
Found 14 hits of Enzyme Inhibition Constant Data   
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 protein HSP 90-alpha


(Homo sapiens (Human))		BDBM20800
PNG
(2-amino-6-halopurine analogue, 20 | 6-chloro-9-[(4...)
Show SMILES COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
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n/an/a 52n/an/an/an/an/an/a



Ulsan National Institutes of Science and Technology (UNIST)

Curated by ChEMBL


Assay Description
Inhibition of FITC3-labeled PU-H71 binding to recombinant HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay

J Med Chem 60: 7569-7578 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00978
BindingDB Entry DOI: 10.7270/Q2J968H0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein 75 kDa, mitochondrial


(Homo sapiens (Human))		BDBM50240873
PNG
(CHEMBL4068596)
Show SMILES Nc1nc(Cl)c2cnn(Cc3cc4OCOc4cc3Br)c2n1
Show InChI InChI=1S/C13H9BrClN5O2/c14-8-2-10-9(21-5-22-10)1-6(8)4-20-12-7(3-17-20)11(15)18-13(16)19-12/h1-3H,4-5H2,(H2,16,18,19)
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n/an/a 79n/an/an/an/an/an/a



Ulsan National Institutes of Science and Technology (UNIST)

Curated by ChEMBL


Assay Description
Inhibition of FITC3-labeled PU-H71 binding to recombinant human N-terminal His6-tagged TRAP1 (60 to 561 residues) expressed in Escherichia coli BL21(...

J Med Chem 60: 7569-7578 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00978
BindingDB Entry DOI: 10.7270/Q2J968H0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50180302
PNG
(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Show SMILES CC(C)NCCCn1c(Sc2cc3OCOc3cc2I)nc2c(N)ncnc12
Show InChI InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)
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n/an/a 89n/an/an/an/an/an/a



Ulsan National Institutes of Science and Technology (UNIST)

Curated by ChEMBL


Assay Description
Inhibition of FITC3-labeled PU-H71 binding to recombinant HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay

J Med Chem 60: 7569-7578 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00978
BindingDB Entry DOI: 10.7270/Q2J968H0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50240875
PNG
(CHEMBL4080323)
Show SMILES COc1c(C)cnc(Cn2ncc3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C14H15ClN6O/c1-7-4-17-10(8(2)11(7)22-3)6-21-13-9(5-18-21)12(15)19-14(16)20-13/h4-5H,6H2,1-3H3,(H2,16,19,20)
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n/an/a 97n/an/an/an/an/an/a



Ulsan National Institutes of Science and Technology (UNIST)

Curated by ChEMBL


Assay Description
Inhibition of FITC3-labeled PU-H71 binding to recombinant HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay

J Med Chem 60: 7569-7578 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00978
BindingDB Entry DOI: 10.7270/Q2J968H0
More data for this
Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial


(Homo sapiens (Human))		BDBM50240875
PNG
(CHEMBL4080323)
Show SMILES COc1c(C)cnc(Cn2ncc3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C14H15ClN6O/c1-7-4-17-10(8(2)11(7)22-3)6-21-13-9(5-18-21)12(15)19-14(16)20-13/h4-5H,6H2,1-3H3,(H2,16,19,20)
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n/an/a 138n/an/an/an/an/an/a



Ulsan National Institutes of Science and Technology (UNIST)

Curated by ChEMBL


Assay Description
Inhibition of FITC3-labeled PU-H71 binding to recombinant human N-terminal His6-tagged TRAP1 (60 to 561 residues) expressed in Escherichia coli BL21(...

J Med Chem 60: 7569-7578 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00978
BindingDB Entry DOI: 10.7270/Q2J968H0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein 75 kDa, mitochondrial


(Homo sapiens (Human))		BDBM50180302
PNG
(8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...)
Show SMILES CC(C)NCCCn1c(Sc2cc3OCOc3cc2I)nc2c(N)ncnc12
Show InChI InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)
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n/an/a 257n/an/an/an/an/an/a



Ulsan National Institutes of Science and Technology (UNIST)

Curated by ChEMBL


Assay Description
Inhibition of FITC3-labeled PU-H71 binding to recombinant human N-terminal His6-tagged TRAP1 (60 to 561 residues) expressed in Escherichia coli BL21(...

J Med Chem 60: 7569-7578 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00978
BindingDB Entry DOI: 10.7270/Q2J968H0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein 75 kDa, mitochondrial


(Homo sapiens (Human))		BDBM20800
PNG
(2-amino-6-halopurine analogue, 20 | 6-chloro-9-[(4...)
Show SMILES COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
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n/an/a 535n/an/an/an/an/an/a



Ulsan National Institutes of Science and Technology (UNIST)

Curated by ChEMBL


Assay Description
Inhibition of FITC3-labeled PU-H71 binding to recombinant human N-terminal His6-tagged TRAP1 (60 to 561 residues) expressed in Escherichia coli BL21(...

J Med Chem 60: 7569-7578 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00978
BindingDB Entry DOI: 10.7270/Q2J968H0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50240873
PNG
(CHEMBL4068596)
Show SMILES Nc1nc(Cl)c2cnn(Cc3cc4OCOc4cc3Br)c2n1
Show InChI InChI=1S/C13H9BrClN5O2/c14-8-2-10-9(21-5-22-10)1-6(8)4-20-12-7(3-17-20)11(15)18-13(16)19-12/h1-3H,4-5H2,(H2,16,18,19)
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n/an/a 698n/an/an/an/an/an/a



Ulsan National Institutes of Science and Technology (UNIST)

Curated by ChEMBL


Assay Description
Inhibition of FITC3-labeled PU-H71 binding to recombinant HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay

J Med Chem 60: 7569-7578 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00978
BindingDB Entry DOI: 10.7270/Q2J968H0
More data for this
Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial


(Homo sapiens (Human))		BDBM50240872
PNG
(CHEMBL4095912)
Show SMILES Nc1nc(Cl)c2cnn(Cc3ccc4OCOc4c3)c2n1
Show InChI InChI=1S/C13H10ClN5O2/c14-11-8-4-16-19(12(8)18-13(15)17-11)5-7-1-2-9-10(3-7)21-6-20-9/h1-4H,5-6H2,(H2,15,17,18)
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n/an/a 6.34E+3n/an/an/an/an/an/a



Ulsan National Institutes of Science and Technology (UNIST)

Curated by ChEMBL


Assay Description
Inhibition of FITC3-labeled PU-H71 binding to recombinant human N-terminal His6-tagged TRAP1 (60 to 561 residues) expressed in Escherichia coli BL21(...

J Med Chem 60: 7569-7578 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00978
BindingDB Entry DOI: 10.7270/Q2J968H0
More data for this
Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial


(Homo sapiens (Human))		BDBM50240874
PNG
(CHEMBL4079410)
Show SMILES Nc1nc(Cl)c2cc(C(O)=O)n(Cc3ccc4OCOc4c3)c2n1
Show InChI InChI=1S/C15H11ClN4O4/c16-12-8-4-9(14(21)22)20(13(8)19-15(17)18-12)5-7-1-2-10-11(3-7)24-6-23-10/h1-4H,5-6H2,(H,21,22)(H2,17,18,19)
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n/an/a 8.43E+3n/an/an/an/an/an/a



Ulsan National Institutes of Science and Technology (UNIST)

Curated by ChEMBL


Assay Description
Inhibition of FITC3-labeled PU-H71 binding to recombinant human N-terminal His6-tagged TRAP1 (60 to 561 residues) expressed in Escherichia coli BL21(...

J Med Chem 60: 7569-7578 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00978
BindingDB Entry DOI: 10.7270/Q2J968H0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50240872
PNG
(CHEMBL4095912)
Show SMILES Nc1nc(Cl)c2cnn(Cc3ccc4OCOc4c3)c2n1
Show InChI InChI=1S/C13H10ClN5O2/c14-11-8-4-16-19(12(8)18-13(15)17-11)5-7-1-2-9-10(3-7)21-6-20-9/h1-4H,5-6H2,(H2,15,17,18)
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n/an/a 8.93E+3n/an/an/an/an/an/a



Ulsan National Institutes of Science and Technology (UNIST)

Curated by ChEMBL


Assay Description
Inhibition of FITC3-labeled PU-H71 binding to recombinant HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay

J Med Chem 60: 7569-7578 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00978
BindingDB Entry DOI: 10.7270/Q2J968H0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50240874
PNG
(CHEMBL4079410)
Show SMILES Nc1nc(Cl)c2cc(C(O)=O)n(Cc3ccc4OCOc4c3)c2n1
Show InChI InChI=1S/C15H11ClN4O4/c16-12-8-4-9(14(21)22)20(13(8)19-15(17)18-12)5-7-1-2-10-11(3-7)24-6-23-10/h1-4H,5-6H2,(H,21,22)(H2,17,18,19)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Ulsan National Institutes of Science and Technology (UNIST)

Curated by ChEMBL


Assay Description
Inhibition of FITC3-labeled PU-H71 binding to recombinant HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay

J Med Chem 60: 7569-7578 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00978
BindingDB Entry DOI: 10.7270/Q2J968H0
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50240871
PNG
(CHEMBL4103668)
Show SMILES Nc1nc(Cl)c2cnc(Cc3ccc4OCOc4c3)n2n1
Show InChI InChI=1S/C13H10ClN5O2/c14-12-8-5-16-11(19(8)18-13(15)17-12)4-7-1-2-9-10(3-7)21-6-20-9/h1-3,5H,4,6H2,(H2,15,18)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Ulsan National Institutes of Science and Technology (UNIST)

Curated by ChEMBL


Assay Description
Inhibition of FITC3-labeled PU-H71 binding to recombinant HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay

J Med Chem 60: 7569-7578 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00978
BindingDB Entry DOI: 10.7270/Q2J968H0
More data for this
Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial


(Homo sapiens (Human))		BDBM50240871
PNG
(CHEMBL4103668)
Show SMILES Nc1nc(Cl)c2cnc(Cc3ccc4OCOc4c3)n2n1
Show InChI InChI=1S/C13H10ClN5O2/c14-12-8-5-16-11(19(8)18-13(15)17-12)4-7-1-2-9-10(3-7)21-6-20-9/h1-3,5H,4,6H2,(H2,15,18)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Ulsan National Institutes of Science and Technology (UNIST)

Curated by ChEMBL


Assay Description
Inhibition of FITC3-labeled PU-H71 binding to recombinant human N-terminal His6-tagged TRAP1 (60 to 561 residues) expressed in Escherichia coli BL21(...

J Med Chem 60: 7569-7578 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00978
BindingDB Entry DOI: 10.7270/Q2J968H0
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%