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PubMed code 24580531

Compile data set for download or QSAR
Found 6 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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Article
PubMed
n/an/a 2.32E+4n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of human HSP90alpha expressed in yeast assessed as growth inhibition of host after 72 hrs


J Med Chem 57: 2524-35 (2014)


Article DOI: 10.1021/jm401801t
BindingDB Entry DOI: 10.7270/Q2XW4MBD
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(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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PubMed
n/an/a 2.65E+4n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of human HSP90beta expressed in yeast assessed as growth inhibition of host after 72 hrs


J Med Chem 57: 2524-35 (2014)


Article DOI: 10.1021/jm401801t
BindingDB Entry DOI: 10.7270/Q2XW4MBD
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM50008055
PNG
(CHEMBL3234416)
Show SMILES [#6]-[#8]-[#6]-[#6](=O)-[#7]-c1c(-[#6](=O)-[#8]-[#6])n(-[#6]-[#6]-[#6](-[#6])-[#6])c2ncc(-[#7]-[#6](-[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])cc12
Show InChI InChI=1S/C25H38N4O4/c1-16(2)9-8-10-18(5)27-19-13-20-22(28-21(30)15-32-6)23(25(31)33-7)29(12-11-17(3)4)24(20)26-14-19/h9,13-14,17-18,27H,8,10-12,15H2,1-7H3,(H,28,30)
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n/an/a 1.20E+5n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of human HSP90beta expressed in yeast assessed as growth inhibition of host after 72 hrs


J Med Chem 57: 2524-35 (2014)


Article DOI: 10.1021/jm401801t
BindingDB Entry DOI: 10.7270/Q2XW4MBD
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50008055
PNG
(CHEMBL3234416)
Show SMILES [#6]-[#8]-[#6]-[#6](=O)-[#7]-c1c(-[#6](=O)-[#8]-[#6])n(-[#6]-[#6]-[#6](-[#6])-[#6])c2ncc(-[#7]-[#6](-[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])cc12
Show InChI InChI=1S/C25H38N4O4/c1-16(2)9-8-10-18(5)27-19-13-20-22(28-21(30)15-32-6)23(25(31)33-7)29(12-11-17(3)4)24(20)26-14-19/h9,13-14,17-18,27H,8,10-12,15H2,1-7H3,(H,28,30)
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n/an/a 3.09E+5n/an/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Inhibition of human HSP90alpha expressed in yeast assessed as growth inhibition of host after 72 hrs


J Med Chem 57: 2524-35 (2014)


Article DOI: 10.1021/jm401801t
BindingDB Entry DOI: 10.7270/Q2XW4MBD
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(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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Article
PubMed
n/an/an/a 152n/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal FLAG-tagged human recombinant HSP90beta expressed in Escherichia coli BL21(DE3) by microscale thermophoresis assay


J Med Chem 57: 2524-35 (2014)


Article DOI: 10.1021/jm401801t
BindingDB Entry DOI: 10.7270/Q2XW4MBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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/an/a 714n/an/an/an/an/a



University of Geneva

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal FLAG-tagged human recombinant HSP90alpha expressed in Escherichia coli BL21(DE3) by microscale thermophoresis assay


J Med Chem 57: 2524-35 (2014)


Article DOI: 10.1021/jm401801t
BindingDB Entry DOI: 10.7270/Q2XW4MBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%