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PubMed code 25277067

Compile data set for download or QSAR
Found 7 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))		BDBM50008057
PNG
(BMS-722782 | CHEBI:64153 | TANESPIMYCIN)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(NCC=C)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O |r,c:7,23,t:15,21,34|
Show InChI InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
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n/an/a 140n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of GA-FITC binding to human recombinant Hsp90alpha incubated for 5 hrs by fluorescence polarization assay

Eur J Med Chem 87: 346-63 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.078
BindingDB Entry DOI: 10.7270/Q2B27WWG
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50030256
PNG
(CHEMBL3354646)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(NCCCCCCNC(=O)\C=C\c3cc(OC)c(OC)c(OC)c3)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O |r,c:7,44,t:36,42,55|
Show InChI InChI=1S/C46H64N4O12/c1-27-21-32-40(49-20-13-11-10-12-19-48-39(52)18-17-31-24-37(59-7)44(61-9)38(25-31)60-8)34(51)26-33(42(32)54)50-45(55)28(2)15-14-16-35(57-5)43(62-46(47)56)30(4)23-29(3)41(53)36(22-27)58-6/h14-18,23-27,29,35-36,41,43,49,53H,10-13,19-22H2,1-9H3,(H2,47,56)(H,48,52)(H,50,55)/b16-14-,18-17+,28-15+,30-23+/t27-,29+,35+,36+,41-,43+/m1/s1
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n/an/a 290n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of GA-FITC binding to human recombinant Hsp90alpha incubated for 5 hrs by fluorescence polarization assay

Eur J Med Chem 87: 346-63 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.078
BindingDB Entry DOI: 10.7270/Q2B27WWG
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50030255
PNG
(CHEMBL3354124)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(NCCCCCCNC(=O)\C=C\c3ccc(OC)c(OC)c3)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O |r,c:7,42,t:34,40,53|
Show InChI InChI=1S/C45H62N4O11/c1-27-22-32-40(48-21-12-10-9-11-20-47-39(51)19-17-31-16-18-35(56-5)37(25-31)58-7)34(50)26-33(42(32)53)49-44(54)28(2)14-13-15-36(57-6)43(60-45(46)55)30(4)24-29(3)41(52)38(23-27)59-8/h13-19,24-27,29,36,38,41,43,48,52H,9-12,20-23H2,1-8H3,(H2,46,55)(H,47,51)(H,49,54)/b15-13-,19-17+,28-14+,30-24+/t27-,29+,36+,38+,41-,43+/m1/s1
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n/an/a 410n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of GA-FITC binding to human recombinant Hsp90alpha incubated for 5 hrs by fluorescence polarization assay

Eur J Med Chem 87: 346-63 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.078
BindingDB Entry DOI: 10.7270/Q2B27WWG
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50030254
PNG
(CHEMBL3354098)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(NCCCCCCNC(=O)\C=C\c3ccc(O)c(OC)c3)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O |r,c:7,41,t:33,39,52|
Show InChI InChI=1S/C44H60N4O11/c1-26-21-31-39(47-20-11-9-8-10-19-46-38(51)18-16-30-15-17-33(49)36(24-30)57-6)34(50)25-32(41(31)53)48-43(54)27(2)13-12-14-35(56-5)42(59-44(45)55)29(4)23-28(3)40(52)37(22-26)58-7/h12-18,23-26,28,35,37,40,42,47,49,52H,8-11,19-22H2,1-7H3,(H2,45,55)(H,46,51)(H,48,54)/b14-12-,18-16+,27-13+,29-23+/t26-,28+,35+,37+,40-,42+/m1/s1
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n/an/a 470n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of GA-FITC binding to human recombinant Hsp90alpha incubated for 5 hrs by fluorescence polarization assay

Eur J Med Chem 87: 346-63 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.078
BindingDB Entry DOI: 10.7270/Q2B27WWG
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50008059
PNG
(CHEBI:5292 | GELDANAMYCIN)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O |r,c:7,21,t:13,19,32|
Show InChI InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1
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n/an/a 780n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of GA-FITC binding to human recombinant Hsp90alpha incubated for 5 hrs by fluorescence polarization assay

Eur J Med Chem 87: 346-63 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.078
BindingDB Entry DOI: 10.7270/Q2B27WWG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50030253
PNG
(CHEMBL3354091)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(NCCCCNC(=O)\C=C\c3ccc(O)c(OC)c3)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O |r,c:7,39,t:31,37,50|
Show InChI InChI=1S/C42H56N4O11/c1-24-19-29-37(45-18-9-8-17-44-36(49)16-14-28-13-15-31(47)34(22-28)55-6)32(48)23-30(39(29)51)46-41(52)25(2)11-10-12-33(54-5)40(57-42(43)53)27(4)21-26(3)38(50)35(20-24)56-7/h10-16,21-24,26,33,35,38,40,45,47,50H,8-9,17-20H2,1-7H3,(H2,43,53)(H,44,49)(H,46,52)/b12-10-,16-14+,25-11+,27-21+/t24-,26+,33+,35+,38-,40+/m1/s1
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n/an/a 970n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of GA-FITC binding to human recombinant Hsp90alpha incubated for 5 hrs by fluorescence polarization assay

Eur J Med Chem 87: 346-63 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.078
BindingDB Entry DOI: 10.7270/Q2B27WWG
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM50030252
PNG
(CHEMBL3354085)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(NCC3CCN(CC3)C(=O)\C=C\c3ccc(O)c(OC)c3)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O |r,c:7,42,t:34,40,53|
Show InChI InChI=1S/C44H58N4O11/c1-25-19-31-39(46-24-30-15-17-48(18-16-30)38(51)14-12-29-11-13-33(49)36(22-29)57-6)34(50)23-32(41(31)53)47-43(54)26(2)9-8-10-35(56-5)42(59-44(45)55)28(4)21-27(3)40(52)37(20-25)58-7/h8-14,21-23,25,27,30,35,37,40,42,46,49,52H,15-20,24H2,1-7H3,(H2,45,55)(H,47,54)/b10-8-,14-12+,26-9+,28-21+/t25-,27+,35+,37+,40-,42+/m1/s1
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n/an/a 1.84E+3n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of GA-FITC binding to human recombinant Hsp90alpha incubated for 5 hrs by fluorescence polarization assay

Eur J Med Chem 87: 346-63 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.078
BindingDB Entry DOI: 10.7270/Q2B27WWG
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%